54679406
  -OEChem-09031415243D

 71 75  0     1  0  0  0  0  0999 V2000
    3.4719    0.0903    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -3.7430   -2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.3744    3.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.4859    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -1.0628    2.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    2.1827   -2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -0.9671    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    4.2163   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.9201   -0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    2.8554   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    3.3067    0.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.7374   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0446   -2.5909   -0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700   -1.4966   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.1638    1.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3766    0.3621   -1.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0235   -3.5403   -0.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4659   -1.8937    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -1.1787    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.1444    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -3.0307   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.5224   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.7395    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.9026   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.1961    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -4.9273   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -3.4505   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.9210   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.1422   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.7743    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    3.1161   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -3.0304   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -2.1894   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    3.9011   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    4.3030    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.3626   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    3.4566   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    2.1798   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.5090   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -3.2201    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.8039   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.9466   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.0607   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -4.8866    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -5.6348   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -5.3624   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.5335    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -4.1413   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -4.1173   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    2.2298   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    2.8480   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    1.5501   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.2882   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.7836   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.7641    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    2.3411    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.8430    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997   -3.3608   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -1.8686   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.9075    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    4.4316   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    4.6067    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.4017   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    4.9972   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384    4.8838    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    2.7781   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    3.9788   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    3.2112    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    1.3155   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    2.0213   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.8050    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  5 23  1  0  0  0  0
  5 57  1  0  0  0  0
  6 22  2  0  0  0  0
  7 30  1  0  0  0  0
  7 71  1  0  0  0  0
  8 31  2  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 10 60  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 32  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 63  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679406

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
40
82
25
50
57
56
34
9
80
64
4
37
30
70
11
46
60
18
28
35
12
49
68
2
81
33
10
39
36
16
83
77
43
45
14
62
51
44
7
24
52
5
29
61
69
3
75
20
38
17
41
23
79
76
21
32
59
6
13
31
63
78
48
8
65
15
26
47
66
53
74
27
67
58
72
19
73
22
55
54
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.73
11 -0.81
13 0.14
15 0.48
16 0.33
17 0.42
18 -0.12
19 0.49
2 -0.68
20 -0.06
21 -0.14
22 0.49
23 0.05
24 0.03
25 0.03
27 -0.15
28 0.27
29 0.27
3 -0.57
30 0.08
31 0.62
32 -0.15
33 -0.15
34 0.57
35 0.27
36 0.27
4 -0.53
47 0.4
48 0.4
49 0.15
5 -0.53
56 0.45
57 0.45
58 0.15
59 0.15
6 -0.57
60 0.37
7 -0.53
71 0.45
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 1 donor
1 10 donor
1 11 cation
1 2 acceptor
1 2 donor
1 24 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
5 11 35 36 37 38 rings
6 12 13 14 15 18 19 rings
6 12 15 16 20 22 24 rings
6 13 17 18 21 23 25 rings
6 21 25 27 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
168

> <PUBCHEM_CONFORMER_ID>
0342576E00000001

> <PUBCHEM_MMFF94_ENERGY>
111.6071

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17835256549438762726
11513181 2 18341897359378647454
11578080 2 18058146433223183464
12156800 1 18267839796981975744
12293681 4 17898866891855671402
12788726 201 18336541741724516605
13122387 1 17618214006450923245
1361 2 18124025738265366061
14114211 80 18057335989816223577
15297060 5 18200313208399122233
15664445 248 16538477648771422663
15968369 153 18270108158817294761
17921350 177 17679295265870916021
19319366 153 17749953245936483329
19930381 70 16177637754014885631
20764821 26 18267580217853911487
20775438 99 17981302527567555719
21857420 4 16904048442547856263
23559900 14 17111847068467824837
238 59 17616548254518485049
3052486 1 18336253609432822960
3388396 114 17619912098854364701
35225 105 18335968810330767349
354706 35 17827896470063163557
4066623 53 18053653965354984957
463206 1 15887446218343821733
5171179 24 18128253600401931504
5776283 40 17836665023474864358
5895379 119 18338783581044838163
59444896 2 17968645069904288104
6287921 2 17549815591547677725

> <PUBCHEM_SHAPE_MULTIPOLES>
720.12
8.65
6.87
2.03
1.07
0.24
-0.87
6.88
2.6
6.69
2.26
-1.07
-0.89
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1576.943

> <PUBCHEM_SHAPE_VOLUME>
385.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54677972
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.8090    1.7071   -0.2986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    2.9064    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.7437   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -2.5357   -0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.9330    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    1.0269   -0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.9276    0.6326 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9580    0.3137   -0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.4336   -0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.5129   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.8345   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.4089    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2338   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.9275   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.0811    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.7834   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.7728    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.0339   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -1.3858    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    0.3309   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.7909    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.2996   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -0.8989    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    1.9777   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.6145    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.6189    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    2.1424    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.8470    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    0.2677    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.1352    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    1.2201   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.7224   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.8127    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -0.7880   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   -0.4140    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -1.9668    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677972

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
11
9
12
7
10
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 -0.01
11 0.03
12 0.21
13 0.05
14 -0.15
15 0.36
16 -0.15
17 0.62
18 -0.15
19 -0.15
2 -0.65
20 0.35
21 -0.15
22 -0.04
23 0.18
24 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.37
32 0.45
33 0.15
4 -0.53
5 -0.57
6 -0.02
7 -0.68
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 8 donor
5 6 9 20 21 22 rings
6 1 7 10 11 12 13 rings
6 10 11 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_CONFORMER_ID>
034251D400000001

> <PUBCHEM_MMFF94_ENERGY>
57.9973

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16950286191855926816
10411042 1 18123188168082199255
10730089 173 18411138034933167278
11315181 36 18343869918352359200
11524674 6 16845573127615368718
11578080 2 16589973933420571967
11961588 58 17097186395893331965
12011746 2 18342166783494100775
12107183 9 17614555948323680954
12166972 35 17821451278913710324
12236239 1 18187082862602526438
12390115 104 17986404299727106105
12403259 415 18340758291613615032
12403814 3 18186236217322015125
12788726 201 17631734846628696985
13288520 33 18411700993560789349
13533116 47 17775286020185369006
13862211 1 18341330088999147535
15042514 8 18338518672163936623
15183329 4 18410300173425428110
15196674 1 18409448119710030412
167882 2 17169847801455079397
16945 1 18268997471552440343
17349148 13 16805328781698338526
18681886 176 18413102888562029834
200 152 18202282506928491938
21236236 1 18342740685297959977
21267235 1 18335707182598384339
2297311 6 18341619217237937774
23175994 123 17203331139008523513
23352939 185 18343307002147383369
23402539 116 18341326764414703951
23536379 177 18333731316894694018
23557571 272 18412548695171238197
23559900 14 18200588211477270200
23622692 88 11312054361352410547
3004659 81 18409167715008266994
335352 9 18411418419188638717
350125 39 18410009918976024842
3545911 37 18342176653265890086
4073 2 17895479258498377586
4214541 1 18409729543579585236
4325135 7 18411136922272802735
474 4 17458632237246219532
474229 33 18412263938924260031
5104073 3 18409446994570881562
559249 180 18336823079600254202
59755656 215 18341618084037128046
7495541 125 17917708041599645360

> <PUBCHEM_SHAPE_MULTIPOLES>
432.89
13.05
2.2
0.96
16.44
0.28
0.27
-2.06
-1.05
-1.57
-0.12
-0.27
0.41
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.228

> <PUBCHEM_SHAPE_VOLUME>
240.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54677971
  -OEChem-09031415243D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.5574    1.5731    0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -2.4609    0.0901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.3934   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.8494    1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3828   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.1661   -2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.3384   -0.5664 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7556   -0.0170    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.0127    1.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.0513    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    0.0224   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.0627   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.0998   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.1946    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    2.5569   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.0649   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.5402    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.0751    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1934   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.2518   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.0722    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.1907    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192    0.5555    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.7056    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    2.4741   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.4430   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -2.0294    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.0710    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -2.3367   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.2463   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -0.3446   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -0.0205    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -0.2343    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677971

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
5
2
4
10
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.5
10 -0.06
11 0.21
12 -0.01
13 0.12
14 -0.15
15 0.36
16 0.62
17 -0.11
18 0.43
19 -0.15
2 -0.08
20 -0.15
21 0.16
22 -0.15
23 0.15
27 0.15
28 0.37
29 0.45
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.53
6 -0.57
7 -0.68
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 8 donor
1 9 acceptor
5 2 10 12 14 17 rings
6 1 7 10 11 12 13 rings
6 9 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
034251D300000001

> <PUBCHEM_MMFF94_ENERGY>
66.552

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17988632039592350802
10319926 262 18269548348279420538
11045977 3 18060698407483774585
11315181 36 18113617898034008836
11370993 144 17202779106524416463
11595378 159 18335695014554965474
12107183 9 17611456442077098114
12236239 1 17603870009303201510
12403259 415 17775571922740020596
12596602 18 18114461253575163896
12633257 1 18059584627953432009
13140716 1 18195541504840428163
13583140 156 18200296750442814798
13675066 3 17918274264323394726
13862211 1 18336827606321977111
14178342 30 18269572554430121105
14341114 176 18272936046330008944
14420673 8 17904194833510841594
14849402 71 18042120033716658132
15099037 37 18412827988705502021
16945 1 18337123319431155159
17349148 13 17894636971449076278
17804303 29 18341897432577128785
17844677 252 18342181081250604448
1813 80 17167867431058526302
18222031 100 18337105773582545710
19377110 9 17821998840547786624
19489759 90 18411980256297189179
19784866 240 16732702761544948803
200 152 16515400772446613372
20600515 1 18270411601755003349
20645477 56 17560796658633802774
20645477 70 14923932441352937418
21033648 144 14835822016188315848
21033648 29 17203316793738451976
21267235 1 18261966218392601470
21792961 116 17632302242912388622
22182313 1 18200889365783030975
2297311 6 18340497703104608268
23366157 5 17681560560340392629
23402539 116 18342735247726964671
23557571 272 18271818899091755436
23559900 14 18198354957311238046
2748010 2 17977405845426108695
2838139 119 15195013670163637297
3009799 131 18337094732044463279
335352 9 18408042936193345127
351380 3 17676485072890264674
5104073 3 18271526373739562650
57724786 102 16271641308543954400
602551 16 18411138052408611010
633830 44 14045750348005877772
90316 7 18187926132007621252

> <PUBCHEM_SHAPE_MULTIPOLES>
422.03
11.87
2.23
1.29
11.94
0.62
0.13
-3.28
3.49
-3.43
-0.19
1.14
0.19
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.646

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676540
  -OEChem-09031415243D

 81 84  0     1  0  0  0  0  0999 V2000
   -3.9265   -1.2069    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    3.6800   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.7141    3.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.7139    1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.3835    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.5256   -2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.1389    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -4.2125   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -4.5002    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.9265    1.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -2.1812   -0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -2.3565   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -2.0381   -0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    2.6816   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.0528   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6951    2.2533    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0314    1.0805   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.5425    1.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0700   -1.2153   -1.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1022    3.5276   -0.5717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8068    1.6984    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.6410    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -1.5233    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    3.5061   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.9896   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.9572    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -2.1541   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    2.7777    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    4.7771    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    4.2741   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -3.2304   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.5101   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.8096    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -3.0249   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    4.3008   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.5655   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -3.0192   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -2.6557   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2948   -1.6254   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -0.4704   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -3.3578    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.5790   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    1.6873    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.4182    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    2.5536    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    1.4237   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.7015   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.7940   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    4.7623    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    5.6946   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    4.8673    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.5848    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.7688   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    4.8659   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1199   -3.8685   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -3.9189   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -2.8303   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -2.2496    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670   -0.8824   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489   -0.9101    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -2.3673    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    0.8937    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.8959   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    3.5953   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.3653   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    2.2938    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -3.8318    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.4510   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -1.3103   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -3.4121   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -2.1378   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -1.2127   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -0.8718    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.0281    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    0.0945   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    1.0074   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    1.2672    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    2.1790    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -4.9226    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    2.2412   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    3.3848    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  1  0  0  0  0
  4 61  1  0  0  0  0
  5 26  1  0  0  0  0
  5 62  1  0  0  0  0
  6 25  2  0  0  0  0
  7 33  1  0  0  0  0
  7 66  1  0  0  0  0
  8 34  2  0  0  0  0
  9 41  1  0  0  0  0
  9 79  1  0  0  0  0
 10 41  2  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 65  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 69  1  0  0  0  0
 14 43  1  0  0  0  0
 14 80  1  0  0  0  0
 14 81  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 33  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 35  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 42  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 43  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676540

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
49
5
53
64
13
4
62
55
42
8
51
56
9
37
11
25
22
7
30
48
39
12
19
67
14
21
57
18
29
40
36
35
60
66
23
20
52
47
3
50
16
43
34
63
10
2
41
44
54
33
28
65
46
24
45
15
38
61
6
59
26
27
17
58
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.68
10 -0.57
11 -0.81
12 -0.73
13 -0.9
14 -0.99
16 0.14
18 0.48
19 0.33
2 -0.68
20 0.42
21 -0.12
22 0.49
23 -0.06
24 -0.14
25 0.49
26 0.05
27 0.03
28 0.03
3 -0.57
30 -0.15
31 0.27
32 0.27
33 0.08
34 0.62
35 -0.15
36 -0.15
37 0.57
38 0.33
4 -0.53
41 0.66
43 0.27
5 -0.53
52 0.4
53 0.4
54 0.15
6 -0.57
61 0.45
62 0.45
63 0.15
64 0.15
65 0.37
66 0.45
69 0.36
7 -0.53
79 0.5
8 -0.57
80 0.36
81 0.36
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 1 acceptor
1 1 donor
1 10 acceptor
1 11 cation
1 12 donor
1 13 cation
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 2 donor
1 27 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 9 10 41 anion
6 15 16 17 18 21 22 rings
6 15 18 19 23 25 27 rings
6 16 20 21 24 26 28 rings
6 24 28 30 33 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
168

> <PUBCHEM_CONFORMER_ID>
03424C3C00000001

> <PUBCHEM_MMFF94_ENERGY>
108.8779

> <PUBCHEM_FEATURE_SELFOVERLAP>
122.062

> <PUBCHEM_SHAPE_FINGERPRINT>
11093857 51 17188098715587236999
12156800 1 17389908263611032173
13560911 43 18336259132407467507
13627167 48 18268448879754221022
14394314 77 18343028799983198881
15001296 14 18264486188065209510
15264996 151 18259982673951991582
15320467 1 18338796840268231772
15513586 35 18341061778149966794
16067690 210 17896601674695762490
17899979 19 18411139173215487111
17974551 9 11032914662189170813
20764821 26 18265895748791737100
20775530 9 18201427125315229005
21344244 246 18051407676607047103
469060 322 18268160768636656915
6036956 94 18335991951620332972
6608658 132 18338527339360565238
9961470 85 17766273563510583280

> <PUBCHEM_SHAPE_MULTIPOLES>
806.3
13.13
7.37
1.95
20.57
2.75
0.82
-7.36
-1.25
2.28
-2.67
-1.56
0.18
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.804

> <PUBCHEM_SHAPE_VOLUME>
439.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676537
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6378   -0.6615    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.8423   -1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.2111    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.6354    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.4109    0.5462 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7592   -2.8859   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -2.2680   -0.3708 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2741    1.3183    0.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0367    0.5790    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.4731   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.3660    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.3809   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.3665   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.0427    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.3316   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.1905    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    3.6124   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.8681    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.2045   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.6824    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.6071   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -1.3798   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    4.7575   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -1.5909    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.3303   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -1.8218   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.7907    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    2.9445   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    2.1462   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.2133   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.7270    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.7300   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -0.7939    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.2614   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    4.3859   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    5.4935   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    5.2363   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -1.9717    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -1.5126   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.1893   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -2.3834   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54676537

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
13
18
19
33
4
32
21
34
22
20
14
12
8
26
31
16
17
9
15
29
24
25
6
28
3
2
11
27
7
5
10
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.23
10 0.06
11 -0.14
12 0.05
13 0.03
14 0.71
15 -0.15
16 -0.15
17 0.45
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.13
23 0.06
24 -0.15
25 -0.15
26 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.45
41 0.15
5 -0.52
6 -0.52
7 0.91
8 0.28
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 1 9 12 13 14 18 rings
6 11 15 16 19 20 22 rings
6 13 18 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
03424C3900000001

> <PUBCHEM_MMFF94_ENERGY>
85.7377

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 15523198889556550898
10319926 262 14620248415707735559
11045515 52 18336827489962059100
11578080 2 17560500872921716337
12363563 72 18335988584022444366
12633257 1 13901896830480649819
12788726 201 17828478064131492656
13009979 54 17774457013459342424
133893 2 18193299574023332232
13533116 47 18197219355358168179
13544653 18 18131346410308319603
13681431 1 18336271218788511640
13899415 180 18409722937608686668
13911987 19 18042988608745696686
13955234 65 18124879207541886401
14341114 328 15554160466931247323
14856354 85 15554148330265980366
15219462 58 17756748408453946513
15475509 35 17342649295835548087
15475509 8 18265325115516609925
17539 30 18120370956633973140
1813 80 18201451258910538740
18915476 22 18046356498043969433
19784866 34 8430312433118517550
20645477 70 18263919020242828871
20693207 138 17676758873097735279
20775438 99 17755574194196753683
21304303 282 17250310822837931164
23559900 14 17096081514918034557
24893989 43 16606519474278865261
3057174 1 17615141305005954204
376196 1 17176009563776059257
46194498 28 18189321545854985679
463206 1 18186516592466215827
70251023 43 18408604786155045001
7970288 3 18411982425330494622
9981440 41 13338159734592810518

> <PUBCHEM_SHAPE_MULTIPOLES>
494.87
10.14
3.95
1.83
4.38
5.22
-0.49
-11.63
2.03
-6.18
1.41
0.78
-0.16
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.497

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676228
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7063   -1.7201    0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -1.7610    1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -2.9244   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.5400    0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.0355   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.8888   -0.6500 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0111   -0.1999    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -1.3224    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.5675    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.7922    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.4512   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.2378    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.0253    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.0274   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.7078    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.8621   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.0963    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    1.2666    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.1709    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.0475   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    1.0865   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -1.2456    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518   -0.0776    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -2.0844    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.5309   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.5866   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.0845   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.7787    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.4317    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.9906   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.1189    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    2.7579    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.9867   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.0215   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   -2.1806    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -0.0707    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
1
12
8
10
14
6
11
13
3
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.03
11 0.21
12 0.05
13 -0.15
14 0.36
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 0.43
2 -0.65
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.37
32 0.45
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.53
5 -0.57
6 -0.68
7 -0.55
8 -0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 acceptor
6 1 6 9 10 11 12 rings
6 8 19 20 21 22 23 rings
6 9 10 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
03424B0400000002

> <PUBCHEM_MMFF94_ENERGY>
74.4096

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18188793706753118265
11045977 3 18334579074339659123
11421498 54 16773809055873976251
11488393 25 17773332144614482158
11578080 2 17097196239014011821
11963148 33 18335415802694756290
12011746 2 18408326587953700334
12107183 9 17692536607210791217
12236239 1 17775004591735438553
12592029 89 18271808999804333798
12596602 18 17060337474420816475
12788726 201 17702667640651595017
13402501 40 18333733541682498235
14341114 176 18410860971025032745
14787075 74 18334013917100030186
14790565 3 17977668937484551508
14955137 171 18060703892352254964
15196674 1 18409448093903121473
15927050 60 17621882419338472484
1601671 61 18131069337746894844
16945 1 18197221348180424994
17349148 13 15574720166276268781
17834072 33 18413669123595596603
1813 80 16805326578649187045
200 152 18273213097453650209
20261772 1 18059851796256929302
20645477 70 18410009901326670190
21267235 1 18412549778331126158
21421861 104 17896595077267260923
21521721 280 18200878486699662688
21709351 56 18337383941919956237
23402539 116 18259700112427825845
23557571 272 17458341897320139773
23559900 14 18337102462859534401
239999 70 18341899571734813918
2871803 45 18260828176760724320
3004659 81 18259704480567736920
335352 9 18411138057104193422
33824 294 18408322172606163282
34934 24 18411415116216369503
350125 39 18410292532014256004
3545911 37 18409730664777143473
4073 2 17968101962130159667
4214541 1 18409166593890213273
42630746 31 18343866606610930958
4340502 62 17967811665411708178
465052 167 18341618139253926502
5104073 3 18410572851501969769
5283173 99 18041552526085199573
542803 24 17489591151963823857
5486654 2 18334582368790552086
59755656 215 18411143506964284286
8272917 22 18411139112906642158
9709674 26 18334863822735830395
9999458 23 18187082897115310844

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
12.73
2.25
0.97
12.33
0.26
-0.29
-0.64
1.34
-1.19
0.12
-0.22
0.39
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.216

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676038
  -OEChem-09031415243D

 37 40  0     0  0  0  0  0  0999 V2000
    2.4050   -1.8146    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.8164    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.9620   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.9684   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -2.4066   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.4040   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.0057   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.2094   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.2046   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.7029   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.6990   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.3916   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.3918   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.8644    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.8616    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.5530   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.5548   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -1.2945    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.2957    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.2342    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    1.2408    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.9388    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -0.9338    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.3250    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    0.3327    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.8513   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.8378   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -2.2910   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    2.2902   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.2285    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -2.2198    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -1.6441    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.6500    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    0.6091    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.5984    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.1186   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -2.1248   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 32  1  0  0  0  0
 24 35  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
12
4
11
3
2
9
10
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.23
10 0.05
11 0.05
12 0.03
13 0.03
14 0.08
15 0.08
16 0.71
17 0.71
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.53
5 -0.57
6 -0.57
7 0.28
8 -0.12
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 8 11 13 15 17 rings
6 12 14 18 21 23 25 rings
6 13 15 19 20 22 24 rings
6 2 9 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
03424A4600000001

> <PUBCHEM_MMFF94_ENERGY>
83.2707

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14620790483703951267
10674148 151 18201167637695632140
11796584 16 15068614989780754041
12363563 72 15430042032373089047
12422481 6 18338798905472319539
12596602 18 18342740727688172049
12633257 1 18410855490192932984
12730499 353 13901913327344071565
12892183 10 18338516335284223110
12954195 1 13118264976902120639
12969540 114 14261350228510808913
13140716 1 18122626316632064205
13544653 18 17313103051035828885
13583140 156 18338783546843901197
13782708 43 15575541442266502258
13914758 101 17822004295229832517
14178342 30 18190463744646180356
14251751 18 15285648732586007281
14341114 176 18335139774183852450
14341114 328 18341898514650431057
14848178 5 15791735191344838931
14849402 71 18266452295656646504
15183329 4 9439407925502308403
15209294 21 18131346419040665974
15210252 30 13470400076650876810
15685185 35 17027993270396960692
17349148 13 17385734581511290723
17980427 23 17704070724947429453
1813 80 17386016052266842141
19377110 9 18338517546459725873
193927 3 15647057044688703258
19784866 240 15213023739103386729
1979834 28 18341626884018636391
19862831 5 8934997062292343431
20028762 73 18260266373406381394
20261772 1 18411134745156945638
20511986 3 18410844452955313115
20739085 24 18260551096078811742
20775438 99 12111211436292765929
20871999 31 8358261461983307590
21033648 29 17059792052439764147
21120745 212 16624869442946097798
21756936 100 17560790074591375782
221357 26 8934993755420850091
23559900 14 17772217257045211533
2637199 183 11312057621570353917
26918003 58 17821441361649191223
2838139 119 13973688295301331931
3009799 131 11167941360427634226
38570 142 17898875671249171596
392239 28 18408602586593869139
4058900 60 11671243898884676861
463206 1 14201689688195360617
465052 167 17240767293915800482
5104073 3 18338798888292451027
7064713 232 18201441359005691825
7808743 9 17060615628897118562
960060 61 9223230750064294050

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
12.45
2.08
1.61
0.06
0
0.02
-0.03
9.1
0.01
-0.29
-0.02
0
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.333

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54675779
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
    0.3543    2.6174    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.5267   -2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    2.8462    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.2107   -3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -2.1043   -1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6278   -1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.5784    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -2.7786   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -3.3277    1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.2608    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -3.4647    0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.3497   -0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9635    1.6986   -0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2187    1.4898    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5431    0.2751   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7323    1.0888    0.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3758    2.0016    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9887    0.4898   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.3331   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -1.1412   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.7331    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.3274    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.4931   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.4339    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    2.7721   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.4511   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    0.7485    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    2.5881   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    1.0579    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -1.5870    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -2.8270    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -0.3899    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.5558    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.3290   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    2.5803   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.6140    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.7638    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    3.7197   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    3.0376   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.1979   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    3.4068    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.2013   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.6559    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    1.6542    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    2.6929   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    3.3881    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    2.7723   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.6607    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.0053    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.3323    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.6911   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.5535   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -0.3624    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -2.4340    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -3.0109    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -4.4292    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -3.4316   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 51  1  0  0  0  0
  6 23  1  0  0  0  0
  6 52  1  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 31  2  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 31  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675779

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.81
11 -0.8
13 0.14
14 0.28
15 0.48
16 0.33
17 0.42
18 -0.12
19 0.49
2 -0.68
20 -0.06
21 -0.14
22 0.49
23 0.05
24 0.03
26 0.03
27 -0.15
28 0.27
29 0.27
3 -0.68
30 0.08
31 0.62
32 -0.15
33 -0.15
4 -0.57
41 0.4
42 0.4
43 0.4
44 0.15
5 -0.53
51 0.45
52 0.45
53 0.15
54 0.15
55 0.37
56 0.37
57 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 1 donor
1 10 cation
1 11 donor
1 2 acceptor
1 2 donor
1 24 anion
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 12 13 14 15 18 19 rings
6 12 15 16 20 22 24 rings
6 13 17 18 21 23 26 rings
6 21 26 27 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
168

> <PUBCHEM_CONFORMER_ID>
0342494300000002

> <PUBCHEM_MMFF94_ENERGY>
116.2084

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17192065259039785017
10863032 1 18338793408072754472
11421498 54 17898886588333214685
11578080 2 17968651605932396628
11595378 159 18341900709827027657
11640471 11 12607114046719558277
12166972 35 8070036540360986032
12363563 72 15430033262192288679
12422481 6 17346594124485458142
12553582 1 18336841895719803831
12633257 1 18202004378032089577
12930653 34 18408597050423423348
13140716 1 17980201112636127945
13224815 77 18260551117057795225
13583140 156 18339630183640141765
13726171 33 17699885897381688368
13782708 43 16226873447547926842
14223421 5 18341901749056197685
14341114 328 18269280217016908328
14787075 74 18196937896859726188
14856354 85 18268711795781469918
14955137 171 17703240636259675728
17349148 13 17313110790656820288
17809404 112 17313093164485765931
17974551 9 17623834743608164482
1813 80 17095250202691848999
18981168 100 14836108988105986558
20775530 9 17607244255844533683
21033648 29 15267345145233179107
21421861 104 18337402573218710075
21756936 100 18058435677637918144
23559900 14 18190463744656541388
25222932 49 18198064883836575123
35225 105 18049702307500631010
3797600 57 18130788996784163840
392239 28 18267301109077081362
463206 1 17826516853758848803
469060 322 18192976322004962057
6287921 2 18334297526565269418
7097593 13 18339359660845223753

> <PUBCHEM_SHAPE_MULTIPOLES>
616.34
8.67
3.46
2.24
1.79
1.46
-0.96
0.22
4.53
-0.7
0.8
-0.24
0.12
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.656

> <PUBCHEM_SHAPE_VOLUME>
323.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54670067
  -OEChem-09031415243D

 20 20  0     1  0  0  0  0  0999 V2000
    0.0932   -1.1066    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.0892   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.3901    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -0.2040   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.5695   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -2.1560   -0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.2618    0.7853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6059    0.4585   -0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8212    1.0265    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.4082    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.2273   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -1.1481    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.4609    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.5092   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.4735    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.1462    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.8522   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    2.6957    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.7644    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2572   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54670067

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
3
6
2
8
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 0.09
12 0.71
17 0.4
18 0.45
19 0.4
2 -0.68
20 0.45
3 -0.53
4 -0.68
5 -0.53
6 -0.57
7 0.42
8 0.28
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
5 1 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
034232F300000001

> <PUBCHEM_MMFF94_ENERGY>
16.7505

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18334866042584660156
12423570 1 16593986278693052658
12897270 3 18335984259085166881
12932764 1 17703782622482239737
16945 1 18411985796810132881
20201158 50 18334579048712332067
20645477 70 18338230475906097847
23235685 24 18335699498310911688
23402655 69 18410567367424688213
23552423 10 18118410540101524762
2748010 2 18266736874838799764
29004967 10 18411417289142604872
5084963 1 17458339766689163273
528886 8 18340204188891487632
68250623 7 18054244132304839336

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.26
1.67
0.86
3.09
0.11
0.12
-0.61
0.74
-1.24
-0.14
0.21
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.346

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776153
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
    5.2035    2.9517   -0.0810 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    1.2358    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    2.7399    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.3628   -0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.2570   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    2.1253    0.5720 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4005    4.4342   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -2.7654   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -1.0104    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.5024    0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.7650    0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -1.6480    0.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.4763    0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.5885   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.0116   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1260   -0.2311   -0.4322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3555    0.1318    0.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2889    1.4142    0.7634 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2211    0.9455   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.3333    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    1.7515    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -2.5819   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    0.4685    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -3.6701   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.1494    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -5.0624   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -2.1334    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -6.1462   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733    0.1365   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    1.2687   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3816    0.8445   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978    1.9982   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.7934   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.4172   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.6899    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.7548    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.6587   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    0.2405   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    2.6098    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -3.5041   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -3.5826    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -5.2297    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -5.1405   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -3.1939    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    1.5773   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -6.1166    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -7.1344   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -6.0261   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830    1.6777   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    2.0608    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142    0.4246    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4809    0.0451   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506    2.7986   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3346    1.6539   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0150    2.4153   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 29  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 20  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  2  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776153

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
32
21
29
31
22
26
25
5
27
18
30
24
33
8
7
11
2
14
10
20
19
17
16
23
28
3
6
15
9
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.44
10 0.05
11 -0.57
12 -0.57
13 -0.62
14 -0.55
16 0.28
17 0.54
18 0.56
19 0.28
2 -0.56
20 0.11
21 0.04
22 0.66
23 0.23
24 0.06
25 0.43
27 0.47
29 0.57
3 -0.55
30 0.06
39 0.15
4 -0.43
44 0.15
45 0.37
5 -0.55
6 -0.95
7 -0.95
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 14 donor
1 2 acceptor
1 28 hydrophobe
1 32 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 21 cation
3 10 12 20 cation
3 12 13 27 cation
5 10 11 20 21 23 rings
5 2 15 16 17 18 rings
6 1 3 5 15 18 19 rings
6 12 13 20 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
017A0DD900000001

> <PUBCHEM_MMFF94_ENERGY>
54.7342

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18268148643922816065
10411042 1 17907578030541510182
10554248 39 18337373960785037159
10675989 125 18335704884431983715
10835480 77 18409729578224504397
10906281 52 18041569155760498641
11135609 127 18411973693619218573
11135609 187 18411699920251748529
11297750 10 17899129421721012158
11607047 191 17344319363998441784
11719270 70 18412541042251614786
12730499 353 18340215170975209499
12788726 201 17131844140171493385
13533116 47 18341612564924504779
13540713 4 18187379731180571747
13540713 5 17843977948394309297
13968360 50 18411699911566816178
14117953 113 18335143115721787012
15183329 4 17560803209155358733
15276724 80 18340207385192084165
15840311 113 18261114007884390981
17980427 23 17460311290070057324
19319366 153 18271806860863011678
20554085 129 18130211762064863768
20721686 124 18408319995743747658
23523766 6 18050852122371116030
23559900 14 18338516318337066890
249057 25 17774161168302684121
255183 451 17984707710357101438
3004659 81 18334575698611564867
4073 2 18334859455091622667
4403749 210 18050565446104282568
5265222 85 17978232982364307537
70251023 43 18193277386406572867
9981440 41 18191875728546867194

> <PUBCHEM_SHAPE_MULTIPOLES>
590.53
18.93
5.91
1.04
47.48
8.26
-0.09
-12.22
-5.78
-15.95
-0.75
-0.48
-0.29
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1238.145

> <PUBCHEM_SHAPE_VOLUME>
334.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776151
  -OEChem-09031415243D

100110  0     1  0  0  0  0  0999 V2000
    5.3017   -4.4536   -1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    4.0419   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    0.7152    0.5880 N   0  3  1  0  0  0  0  0  0  0  0  0
   -4.6789   -0.8943    0.6477 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.1483    1.8404   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -1.5595   -0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    1.8835    0.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537   -1.6458    0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9287    1.7273   -0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6323   -1.7442   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4435    1.3638   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7075    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5448    1.1822    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.2224    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.1780   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -1.2733   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.1498   -1.8489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9967    0.1814   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0220    1.0452    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -1.2301    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.0558   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.3732   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.7985    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.6305    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    3.2471    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.9733    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.1327   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.9991   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    0.9856    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.3364    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.5392   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -1.1857   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    3.1500    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -2.8831    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    4.4252    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -4.1742    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.2101   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.9602   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    4.2395    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -4.0256   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    0.1794    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.6518    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    5.5271    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -5.3103    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    5.4339    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -5.2364    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -3.1700   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    2.7553   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -0.7093    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943    0.1292    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    2.6681   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -2.7677   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.9192   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.2334    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.7356    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.2007    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -1.8711    2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -0.2114    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.9146   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    1.0361   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -1.9034   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -1.3947   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -0.4176   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    0.4640   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.9952    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.2457    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -0.4881    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -2.2299    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -1.1281    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -1.3504    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.9942    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.1044    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    2.0517    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.7862   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -2.4188    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -1.1489   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.3516   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -2.0651   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    4.4939    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -4.2353    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -2.3857   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1594   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    4.1867    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -4.0119   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    0.3539    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -0.8255    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    6.4661    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -6.2565    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    6.3036    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -6.1270    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -2.8661   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -3.2857   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    2.2755   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    2.9173   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214   -1.2504    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -0.9147    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265    0.5863    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722    0.3244   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -5.0537   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    4.5282   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  1 99  1  0  0  0  0
  2 48  1  0  0  0  0
  2100  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 51  1  0  0  0  0
 10 16  1  0  0  0  0
 10 52  1  0  0  0  0
 11 21  1  0  0  0  0
 11 53  1  0  0  0  0
 12 22  1  0  0  0  0
 12 54  1  0  0  0  0
 13 19  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 20  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 17  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 18  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 63  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 32  2  0  0  0  0
 22 31  2  0  0  0  0
 23 27  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 28  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 33  1  0  0  0  0
 25 35  2  0  0  0  0
 26 34  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  2  0  0  0  0
 28 38  2  0  0  0  0
 29 41  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 42  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  2  0  0  0  0
 35 43  1  0  0  0  0
 35 79  1  0  0  0  0
 36 44  1  0  0  0  0
 36 80  1  0  0  0  0
 37 47  1  0  0  0  0
 37 81  1  0  0  0  0
 38 48  1  0  0  0  0
 38 82  1  0  0  0  0
 39 45  1  0  0  0  0
 39 83  1  0  0  0  0
 40 46  1  0  0  0  0
 40 84  1  0  0  0  0
 41 49  2  0  0  0  0
 41 85  1  0  0  0  0
 42 50  2  0  0  0  0
 42 86  1  0  0  0  0
 43 45  2  0  0  0  0
 43 87  1  0  0  0  0
 44 46  2  0  0  0  0
 44 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
 50 97  1  0  0  0  0
 50 98  1  0  0  0  0
M  CHG  2   3   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
24776151

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
66
1 -0.68
10 0.5
100 0.4
11 0.51
12 0.51
17 0.28
18 0.28
19 0.5
2 -0.68
20 0.5
21 -0.28
22 -0.28
23 0.64
24 0.64
25 -0.14
26 -0.14
27 -0.28
28 -0.28
29 0.64
3 -1.01
30 0.64
31 -0.05
32 -0.05
33 0.1
34 0.1
35 -0.15
36 -0.15
37 -0.29
38 -0.29
39 -0.15
4 -1.01
40 -0.15
41 -0.29
42 -0.29
43 -0.15
44 -0.15
45 -0.15
46 -0.15
47 0.42
48 0.42
49 -0.3
5 -0.57
50 -0.3
6 -0.57
7 0.14
77 0.15
78 0.15
79 0.15
8 0.14
80 0.15
81 0.15
82 0.15
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
9 0.5
90 0.15
95 0.15
96 0.15
97 0.15
98 0.15
99 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
1 49 hydrophobe
1 5 cation
1 50 hydrophobe
1 6 cation
5 3 7 9 13 19 rings
5 4 8 10 14 20 rings
5 5 7 11 25 33 rings
5 6 8 12 26 34 rings
6 25 33 35 39 43 45 rings
6 26 34 36 40 44 46 rings
6 3 9 15 17 23 27 rings
6 4 10 16 18 24 28 rings
6 7 9 11 15 17 21 rings
6 8 10 12 16 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017A0DD700000001

> <PUBCHEM_MMFF94_ENERGY>
222.1354

> <PUBCHEM_FEATURE_SELFOVERLAP>
105.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18195238910760787484
11456790 92 18334303071874035657
12156800 1 17620737407153736682
12202916 173 18200577134698325534
13782708 43 18259991500510977807
13811026 1 18340200796094287590
140371 6 18342461465284964336
14705955 166 17703789198172480496
14725015 67 18269001877878565942
15351339 4 17685768031026946109
20764821 26 18338528421433087560
21033648 144 17834383897740798837
21033648 29 18408040710371663567
22223350 30 18046367463465176643
3383291 50 18335136505534989995
45266715 3 18267283396500564718
508706 21 18336548338683961903
6371380 46 18337957895653318933

> <PUBCHEM_SHAPE_MULTIPOLES>
997.31
15.66
7.13
1.88
3.59
0.89
0.04
-0.8
-2
-1.25
-1.31
-0.37
-0.18
4.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
2239.453

> <PUBCHEM_SHAPE_VOLUME>
520

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776150
  -OEChem-09031415243D

 46 49  0     1  0  0  0  0  0999 V2000
   -2.2909    1.5775   -2.7989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.5617   -1.1573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.7521    2.2355 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    1.4357    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.4435   -0.1962 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0247    0.6594    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.6934    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -1.6467   -1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.2508    0.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.8078    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -0.2773   -1.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.5194    0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9945    0.0391   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.3518   -0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218   -0.9763    1.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8460    0.3161    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.1171   -2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    1.1199   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -0.2004   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.6984    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -1.3843    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -0.1450   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -2.2953   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.1623   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -3.7615   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    2.0198   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.5636    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    3.2789   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.8224    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    3.6801    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -2.3829    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    1.4362    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.4668    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.2262   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -0.9889   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.7716   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.8707   -2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.0811   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.2832   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.0492    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -4.1049    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -4.1320   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -4.2156   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    3.9594   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    3.1340    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    4.6598    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776150

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
101
112
46
53
108
111
57
25
104
21
87
89
8
99
50
84
15
80
41
45
107
106
29
79
38
85
67
109
96
90
65
64
81
42
13
102
83
5
26
77
18
7
37
113
10
48
3
94
11
70
78
14
105
47
55
82
97
110
69
56
71
60
16
100
6
68
43
103
93
52
51
98
59
95
44
2
75
86
66
49
76
72
62
39
73
4
63
88
27
34
92
20
54
12
91
74
35
24
22
28
17
61
23
32
19
31
58
40
36
9
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.65
11 -0.41
12 0.44
13 0.23
14 0.19
15 0.28
16 0.58
19 0.91
2 -0.45
20 0.72
21 -0.09
22 0.23
23 -0.04
24 0.05
25 0.18
26 0.18
27 0.19
28 -0.15
29 -0.15
3 -0.19
30 -0.15
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
5 -0.9
6 -0.9
7 -0.57
8 -0.02
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 13 17 18 hydrophobe
3 5 6 19 anion
4 9 12 15 16 rings
5 8 11 21 22 23 rings
6 24 26 27 28 29 30 rings
7 2 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
017A0DD600000001

> <PUBCHEM_MMFF94_ENERGY>
75.1231

> <PUBCHEM_FEATURE_SELFOVERLAP>
64.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335411357613444981
107951 10 17342959044127904561
11640471 11 17677613064350838373
121448 382 18333729091922143944
12156800 1 14354438215549398021
12166972 35 17604705715307453782
12173636 292 18053384301802088509
12596599 1 18271541852268895093
12788726 201 18261663801687891273
128993 33 17901966148508925413
13224815 77 18041565736876710672
14910302 57 17916882234994311982
14955137 171 18267879461590763467
15183329 4 17822296739653867366
17349148 13 18040995163641201530
17357779 13 18059848510749268481
20600515 1 17827613044748449241
20775438 99 16753793885753258831
21033650 10 18267044790314621102
21133410 230 15874508931145992160
22907989 373 18269255886396253341
23557571 272 18272366490400426935
23559900 14 18269260404353779985
35225 105 18196627671313595967
460360 51 17314233259301713378
469060 322 17677068892506106185
4921388 177 18131076987041580953
5895379 119 18261689086397934956

> <PUBCHEM_SHAPE_MULTIPOLES>
571.54
9.28
3.69
2.21
10.37
0.41
-0.59
-2.56
-2.39
-5.1
0.2
0.12
0.83
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.762

> <PUBCHEM_SHAPE_VOLUME>
320.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776147
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
    4.4495    1.0725   -0.2455 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.5895   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -2.9431   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -2.5118    1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -1.0595    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.0098    2.3024 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5267   -3.0050    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    1.1169    2.9296 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7252    2.7806    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0657    1.3566   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.9120    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.5591   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.4185   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    0.4813   -0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    2.2966   -0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986    1.1096   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -1.8618   -0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523   -1.7858   -1.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1956   -2.2131    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -1.5900    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9334   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.4643   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -0.2658    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.5572   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -1.8997    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.8030   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.1458    0.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5047    1.2024    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.7459    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    2.3540   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626    0.1025    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    1.3086   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    2.4059   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    0.1543   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    1.3061   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    3.6058    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -2.6665   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.1595   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.0441   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.5931   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -1.2862   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -0.5597   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -3.5935   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.9250   -2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -1.8421   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    1.7706    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    3.2179   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -0.8054    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988    3.3059   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -0.7078   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    3.3177    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    4.2953    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    4.0790   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5337    0.5107   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  9 29  2  0  0  0  0
 10 35  1  0  0  0  0
 10 54  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 47  1  0  0  0  0
 31 34  2  0  0  0  0
 31 48  1  0  0  0  0
 33 35  2  0  0  0  0
 33 49  1  0  0  0  0
 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
M  CHG  2   6  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776147

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
151
88
104
97
58
138
105
72
169
148
102
96
116
31
179
174
46
66
155
103
47
115
3
54
167
134
45
39
41
32
36
16
93
73
99
86
175
152
84
153
44
168
9
158
129
77
170
14
69
133
5
131
94
52
125
18
159
71
91
78
24
101
178
139
70
80
111
50
83
48
60
145
38
57
149
82
162
146
173
53
95
26
22
89
56
106
90
63
87
126
176
25
85
130
20
140
33
123
100
108
127
122
40
110
144
141
61
156
75
154
165
64
51
150
8
34
67
19
157
177
15
81
59
128
161
121
114
98
164
160
62
12
132
74
27
28
4
49
6
35
171
30
79
43
17
7
166
68
13
23
172
76
163
118
143
147
42
55
21
2
109
65
119
37
135
142
136
107
112
124
11
92
117
113
29
137
10
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.29
10 -0.53
11 -0.39
12 -0.65
13 0.31
14 -0.34
15 -0.42
17 0.54
18 0.48
19 0.58
2 -0.54
20 -0.14
21 -0.28
22 0.42
23 0.57
24 0.37
25 1.05
26 0.28
27 0.1
28 -0.14
29 0.91
3 -0.54
30 -0.15
31 -0.15
32 0.24
33 -0.15
34 -0.15
35 0.08
36 0.26
38 0.37
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
54 0.45
6 -0.9
7 -0.9
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 donor
1 12 donor
1 2 acceptor
1 27 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 14 32 cation
3 6 7 25 anion
3 8 9 29 anion
4 11 17 18 19 rings
5 13 14 15 16 32 rings
6 2 11 18 20 21 22 rings
6 28 30 31 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
017A0DD300000001

> <PUBCHEM_MMFF94_ENERGY>
83.4963

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.088

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18262226726003566244
10670039 82 17489592225252383248
117089 54 10159395648932191149
11961588 58 18201721760478137106
12422481 6 16950564398536442490
13726171 33 18268714923219320193
13911987 19 18131066018475588559
14279260 333 10015594899537731333
14904525 67 18045229495254393780
14931854 50 18060420196529682624
15082195 135 17632570557138958006
15289351 153 18410572848061420648
15684393 108 11167943597969238608
19246450 95 12540963063938266397
19303781 99 10663819625309851616
20511986 3 17968089807515110287
21033648 144 18336837407389250167
21033648 29 16950575337390721867
21033650 10 15913056369701185291
21344244 181 12823002158058339148
22889206 1 17531519893991498050
249057 25 18057319492118917875
2838139 119 17988937656343199112
4258327 124 18411132545922771471
4516262 110 18407757045826691318
54039377 194 10303813194141338084
563151 74 17458059348264059523
70251023 43 12031790266765179294
7808743 9 18060430105319401706

> <PUBCHEM_SHAPE_MULTIPOLES>
662
20.77
3.73
2.28
16.2
0.29
0.98
22.55
-8.13
2.09
0.58
-2.28
-0.03
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1409.509

> <PUBCHEM_SHAPE_VOLUME>
368.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776146
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
    0.2093    0.6981   -0.0418 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.2399    0.9043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -3.9037    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -0.2317    2.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -3.4499   -2.3457 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8440   -3.7533   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    0.8040    1.9247 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2939    0.0269   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -1.6075    1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1651    1.3332    2.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8873    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.1616    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.1167   -0.9276 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.8325    3.2778    0.9594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -0.7963    0.9687 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4068   -1.6079    1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6428   -2.7504    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -1.8476   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -0.6770   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.6828   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.5391   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.4998    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.1383    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9997   -3.1523   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    1.2532   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    1.3976   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.5991    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    1.5333   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.2594    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    2.0303   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419   -0.0182    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733    1.3109    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    2.8193   -2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    3.5454   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    3.8252   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5412    1.9469    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -0.6914    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -1.8702    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.0351    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.4158   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -1.3176   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.0548   -2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -1.4962   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.8749   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    1.9057   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -1.6288    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.7585   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    2.0878    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    3.0648   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -0.6106    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    3.0368   -3.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    4.3297    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    4.8265   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5689    3.7472    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728    3.8496    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
 10 36  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  2  0  0  0  0
 13 27  1  0  0  0  0
 14 36  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 34  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 51  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  CHG  3   5  -1   7  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
24776146

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
53
44
55
37
62
30
32
19
4
26
65
22
29
63
21
16
60
11
17
36
33
28
64
66
42
54
7
31
59
12
8
58
23
15
24
46
48
50
25
13
35
47
6
14
39
57
56
2
27
34
38
51
49
41
10
45
3
5
40
52
61
43
9
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.45
10 -0.57
11 -0.39
12 -0.65
13 -0.21
14 -0.8
15 0.44
16 0.28
17 0.58
18 -0.14
19 -0.28
2 1.34
20 0.37
21 0.63
22 0.57
23 0.31
24 1.05
25 -0.14
26 0.21
27 0.21
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.09
33 -0.15
34 -0.15
35 -0.15
36 0.54
4 -0.57
41 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
55 0.37
6 -0.9
7 -0.82
8 -0.82
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 donor
1 14 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 6 24 anion
4 11 15 16 17 rings
4 2 7 8 9 anion
6 1 11 15 18 19 20 rings
6 13 26 27 30 31 32 rings
6 25 28 29 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
017A0DD200000001

> <PUBCHEM_MMFF94_ENERGY>
105.5958

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.592

> <PUBCHEM_SHAPE_FINGERPRINT>
11115154 58 18410298000430556144
11456790 92 17531517690842430592
11475781 23 16917068867084937112
1200032 147 17241335806374733492
12106331 60 11602811406946183379
12422481 6 17167854279404013941
12616971 3 18041547135826805070
12975358 362 18125737699408597049
13627175 23 18334869307335474176
13782708 43 13407898252317479464
14790565 3 18336262444016871039
15183329 4 18273214226703423949
15297060 5 18201431476402287394
15357212 105 17532672319711422732
19302320 297 18260552212301329624
19958102 18 12823298992265243841
20691028 202 18342174445621227009
21315764 119 17989212547134915606
21458453 9 17386300873598427057
22122407 14 18186528704162655312
23559900 14 18340757248337391194
249057 3 18410289203920568734
3178227 256 18113335276522544288
3552219 110 18118395384149115639
3610482 184 18264778837797979397
397830 11 16443350896813329305
4173938 77 17458628985977648236
437795 70 16056610841269891521
4625314 4 18186796968711357039
5104073 3 17823407374592150170
57724786 102 17458904963828346268
5951187 136 18341064003180649924

> <PUBCHEM_SHAPE_MULTIPOLES>
681.68
21.21
4.43
1.84
15.82
0.55
-0.14
-18.07
7.57
-0.19
-1.63
-0.37
-0.13
-4.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.696

> <PUBCHEM_SHAPE_VOLUME>
378.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776145
  -OEChem-09031415243D

 92 96  0     1  0  0  0  0  0999 V2000
   -3.9065    3.4675   -0.0495 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197   -0.6135    0.9921 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    1.3650    3.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -1.0522   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -4.3923   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.2813   -2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -0.9679   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.0495    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    2.2405   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.8575   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939    1.4155   -3.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    0.1086    2.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    3.2286    1.3306 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1114    4.6796   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    3.2898   -1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7809    0.4136    0.4080 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.1680    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -1.9206    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.7503    0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3205    1.0928   -0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9758   -0.0599   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7851   -1.3988   -0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262    0.9519    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -0.6558    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    2.4691    0.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3804    1.8424    2.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5632    2.4784   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -1.7376    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.3036   -1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    2.8841   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.5929   -1.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2590    2.9375    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.1906   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.8722   -2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3996   -2.1867   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -3.4331   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    4.1268    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.2517   -1.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8688    0.1316    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1729    0.9296    0.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6102   -0.2428   -2.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2044    0.2624   -0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4272    0.8531   -3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.9193    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.2590    2.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -3.3736    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -3.0436    2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -4.7017    3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.2126    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.2199    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    0.4247   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    0.6166    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.6413    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.9438    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    2.8115    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.1922    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    3.2348   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    2.5632   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -1.8784   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -2.6790    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    1.0586   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.7853   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.4388   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    3.9708   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -3.2557   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.6492   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.7757   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.7981   -3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.6513   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -2.9876   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -2.1066   -3.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    2.0689    3.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    4.8591    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    4.3906    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    0.6685   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -4.9513   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.7384    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    1.0135    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -0.9753   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    0.9335   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    1.6505   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.4305   -4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    2.1001   -4.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.5130    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.1319    4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -3.4922    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.1268    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -3.8495    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -2.9085    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -4.6485    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -4.9701    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -5.5111    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 72  1  0  0  0  0
  4 34  1  0  0  0  0
  4 38  1  0  0  0  0
  5 36  1  0  0  0  0
  5 76  1  0  0  0  0
  6 36  2  0  0  0  0
  7 38  1  0  0  0  0
  7 41  1  0  0  0  0
  8 39  1  0  0  0  0
  8 44  1  0  0  0  0
  9 40  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 83  1  0  0  0  0
 12 44  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 25 55  1  0  0  0  0
 26 32  1  0  0  0  0
 26 56  1  0  0  0  0
 27 30  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 34  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 65  1  0  0  0  0
 32 37  2  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 75  1  0  0  0  0
 39 40  1  0  0  0  0
 39 77  1  0  0  0  0
 40 42  1  0  0  0  0
 40 78  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 86  1  0  0  0  0
 47 87  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
M  CHG  2  13  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776145

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
6
2
4
7
3
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.63
10 -0.46
11 -0.68
12 -0.57
13 -0.82
14 -0.82
15 -0.82
16 -0.82
17 -0.82
18 -0.82
2 1.63
25 0.14
26 0.42
3 -0.68
31 0.06
32 -0.28
34 0.28
36 0.66
37 -0.3
38 0.56
39 0.28
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.66
45 0.06
5 -0.65
6 -0.57
7 -0.56
72 0.4
73 0.15
74 0.15
76 0.5
8 -0.43
83 0.4
9 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 46 47 48 hydrophobe
3 5 6 36 anion
4 1 13 14 15 anion
4 2 16 17 18 anion
6 19 20 21 22 24 28 rings
6 21 22 29 31 34 35 rings
6 7 38 39 40 41 42 rings
8 19 20 23 25 26 27 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017A0DD100000001

> <PUBCHEM_MMFF94_ENERGY>
156.5972

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.021

> <PUBCHEM_SHAPE_FINGERPRINT>
12160290 23 17169293574775167667
15001296 14 14117795851289121586
15131766 46 17489303139936600145
21033648 29 17894625937725300013
24941158 1 18200331956680961734
469060 322 17767972291268588183
508180 173 17627808413534017028
6086070 43 17773325534817218190
9981440 41 18341324604246451614

> <PUBCHEM_SHAPE_MULTIPOLES>
901.61
15.13
5.4
3.71
3.75
0.64
-0.05
-10.34
3.51
-1.32
1.89
0.07
2.02
5.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1884.576

> <PUBCHEM_SHAPE_VOLUME>
510.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776144
  -OEChem-09031415243D

 46 51  0     1  0  0  0  0  0999 V2000
    0.2349    0.7040   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.9358    0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    2.0049    1.2426 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9855   -2.0725    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1849    0.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0666   -0.2666    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3111    0.0688   -0.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9654    1.6382    0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7118    1.4992   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4330   -0.5138   -0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0313   -0.5517   -1.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -0.8835   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    0.7587    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.6717   -2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -1.6429    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.0690   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.9950    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    2.5479    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -0.8795    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.3228   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -2.3152    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.6376    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.5983   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    0.6256    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.1068    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.0710   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.3727    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    2.2456   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.2973   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.7333   -2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -1.9337   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    0.4392    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.8998    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.6209   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.6611   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -2.0901    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    2.8118    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.8548    3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.4714    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -2.9109    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    2.0986   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -3.2987    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.9167   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -1.3992    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    2.5789   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    0.8592    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24776144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.2
11 0.28
13 0.27
14 0.28
15 -0.29
16 -0.14
17 0.57
18 0.27
19 0.12
2 -0.57
20 -0.15
21 -0.3
22 -0.15
23 -0.15
24 -0.15
3 -0.81
36 0.15
4 -0.55
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
1 4 donor
10 1 5 6 7 8 9 10 11 12 14 rings
5 4 10 16 17 19 rings
6 16 19 20 22 23 24 rings
7 3 5 6 7 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
017A0DD000000001

> <PUBCHEM_MMFF94_ENERGY>
112.3696

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18187352238619337365
10948715 1 17630614409846609025
1100329 8 17762627591173671139
11221954 11 16769315210228299913
11640471 11 17414981466430465944
12403814 3 17896027909566419826
12633257 1 18189335658811591282
13004483 165 17895175741042784267
13027679 85 18052816137620875539
13132413 78 17759531362129546695
13140716 1 18267018354574857754
13224815 77 17822010926163465286
133893 2 15120717379972283367
13544653 18 18042410312373538291
14142880 1 18341324518052343017
14223421 5 18335138665929523498
14289901 80 17023181609432521672
14787075 74 17836652194238433509
14817 1 11627499475784489349
15309172 13 18334853896897266306
16945 1 18120381964423571367
18219364 16 18116424839576983944
18981168 100 17274269322608456548
19010151 120 17458627886143824203
200 152 18339346565447941687
20510252 161 18340486767711859714
21197605 99 16973080995634385433
21421861 104 16884751029574180259
21756936 100 18060138773899363288
2306618 200 18261379036312823976
23419403 2 16900992069872128542
23559900 14 18188756272166306690
2748010 2 17174060803647299703
3380486 145 17894353272133123613
350125 39 18261672688165143632
3797600 57 18200322133588751792
392239 28 18054230109468584314
4340502 62 18339086965457172377

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
5.73
2.65
1.97
5.65
0.41
0.65
0.2
-2.06
-1.12
-0.9
-1.2
-1.06
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.639

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776141
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
    1.0091    0.6806   -1.0361 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.2050    2.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.5721   -1.7392 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6117    0.5421    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -1.8198   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -1.0223    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -1.6365    0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.8787   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.0314   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1915    1.3071    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.2375    0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8738   -2.0331   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0070   -1.8615    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.6886   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    1.4543    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.4740   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.5619   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.1436    0.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0191    0.3548    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.1630    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    0.9296   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    2.5460    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131    2.3125   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   -2.1891    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    3.1208    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.4162   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.1811    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -3.0490   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    3.4321   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.7107   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    3.0409    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    2.1834    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.8121    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.5116    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.4004    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.4548    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.7286    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.3258   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    3.1753    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    2.7606   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -2.7438    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.9315    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    4.1977    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776141

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
18
37
15
23
13
19
39
10
27
29
32
7
31
34
28
30
40
25
5
33
16
2
22
21
20
3
17
6
36
8
38
11
35
24
9
26
4
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.23
11 0.19
12 0.28
13 0.58
16 0.91
17 0.57
18 0.45
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.33
25 -0.15
3 -0.9
35 0.37
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.06
42 0.06
43 0.15
5 -0.57
6 -0.59
7 -0.65
8 -0.7
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 acceptor
3 10 14 15 hydrophobe
3 3 4 16 anion
6 19 20 21 22 23 25 rings
7 1 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
017A0DCD00000001

> <PUBCHEM_MMFF94_ENERGY>
71.1101

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18189058749348537139
10382601 240 17749673965872377866
10498660 4 18412826863213151677
10616163 171 18412545405537720393
10646746 165 18342739619897942764
10670039 82 18336560381956649284
10759866 29 18335140843461767634
11370993 70 18411694353341350797
12107698 1 18340485676595000518
12422481 6 17897988167770030522
12633257 1 18046621201257402011
12788726 201 18409441518968289139
13140716 1 18193267503839974194
13224815 77 18411984646085886539
13583140 156 17678185906125665393
14223421 5 18411984676235209615
14251751 93 18342462559936602940
14251757 17 17702408198587820972
14466204 15 18410004447499264192
14787075 74 17974850876429424507
14790565 3 18261680372004678436
14931854 50 18271519785022594053
1601671 61 18409730634712411476
17492 89 18409728431194560091
20691752 17 17168149992329529502
20715895 44 17471563336104045173
21279426 13 18270408183594187998
21864079 5 18341884212430473486
221357 26 18272938262053124582
22393880 68 18411983542200495012
22749437 52 18270955722756642369
23227448 37 18339642236014226093
23557571 272 18343589572688524031
23559900 14 17984982583763271318
3052486 1 18409721877126564480
350125 39 18411986883774507753
392239 28 18116729593324354299
46194498 28 17916040125425832748
469060 322 18262817266758221577
5048184 11 18338522915459548353
5895379 119 18057881342829346888
7097593 13 17899687960764703995
7226269 152 18272370872042795608

> <PUBCHEM_SHAPE_MULTIPOLES>
479.92
9.55
3.36
1.38
1.48
0.73
0.11
1.79
-0.97
-2.78
0.42
0.38
-0.06
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.255

> <PUBCHEM_SHAPE_VOLUME>
271.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776140
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.8570    1.6003    1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.9196   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087   -2.1963   -0.5281 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6791   -3.0026    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.1262    0.6463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7858    0.8303   -0.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7295    1.0726   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9805    0.9066    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3248    0.1082    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9041    0.1823    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    1.6173   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.2980    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    1.5316   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    0.1655    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3001    2.5932    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -0.5547    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    0.8787   -1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.1459   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.9029    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.5605    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.3169   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085   -0.6816   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -1.1036    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.8382   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -1.3473   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -2.0958   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.2325   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    2.1153   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.9169    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.3811    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.8622    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    2.6626   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.1931   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.4682    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.2628    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    2.5342   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.9497   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.7398    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    3.3250    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    2.8685    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.1625   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.9823    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.2330   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.8660    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.6361    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.6267    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.3621    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.7902    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.2028   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.8360    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920   -0.2829   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -0.1139    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.9753    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.2370    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.0527   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 50  1  0  0  0  0
  2 25  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776140

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 0.14
17 -0.29
18 -0.14
2 -0.57
21 -0.15
22 -0.11
23 0.06
24 -0.14
25 0.49
26 0.91
3 -0.9
4 -0.9
43 0.15
49 0.15
50 0.4
55 0.15
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 26 anion
5 5 6 8 11 13 rings
6 14 18 19 23 24 25 rings
6 5 6 7 9 10 12 rings
6 7 9 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
017A0DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
87.2808

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12612755717742780062
10622 236 17532629274943060315
10693767 8 17240750775065944714
11796584 16 18268711615081613334
11961588 58 11602818012468779671
12011746 2 15213024834246278782
12166972 35 18186521024697631405
12236239 1 18187652392182159773
12553582 1 16660651743202281716
12596602 18 18413106139672866352
12633257 1 17131258173066573111
12892183 10 15410350900770775147
12969540 114 14418132928546650907
13140716 1 14691703554756555912
13583140 156 17631444554084406144
13675066 3 16845288298506309376
13782708 43 18342736312557269326
14251751 18 18341895194678011247
14294032 229 17970906653780977133
14341114 328 12967120623436704234
14848178 5 18337669819259321887
15183329 4 14562520774289802135
15188451 53 18341889701725926831
15209294 21 12031788063203596723
15238133 3 9583520889244404662
15880784 105 18410014338175904992
16752209 62 16515961484812212020
17349148 13 17821734905420771688
17492 54 15719389533918985115
1813 80 18200599210909750341
18222031 100 17603579734054558684
19784866 240 18333450954372489855
200 152 17530971245720203500
20028762 73 18341893012951293262
20739085 24 14404367060294516017
20775438 99 17391630360697557291
21033648 29 15911619239737437832
21623969 137 16630528431588731486
21637258 2 18343580768047648407
221357 26 16298379171878183167
22393880 68 17458052760052967301
23379529 103 17899424361658209051
23402539 116 17240770536130883828
23559900 14 18412254038950893992
23569914 2 10955987605487424246
2838139 119 11242237606857418439
3004659 81 18113894987764993595
3286 77 18411418423104122284
392239 28 15482662468688032382
439807 62 17823421690267845659
463206 1 18263644120851298379
465052 167 17846499261647673698
5104073 3 17703791413916409008
59682541 52 14852143158085446243
7495541 125 18272373083539346548
76465 3 18333731333932099533
9849439 229 9510093342874743663

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
13.06
2.34
1.81
2.85
0.78
-0.13
11.96
-1.46
2.88
-0.02
-1.01
-0.57
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.42

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776139
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
   -4.8524    0.4216   -2.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -3.1640   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.8977   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    2.9408    1.0627 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6942    1.4900    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894    0.5323   -0.5592 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.9376   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -1.1145   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    0.3656    2.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -1.7823    0.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    2.1190    0.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    1.9513   -1.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.3511    0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3332    3.7248   -0.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.4870    1.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0520   -1.0044    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.9702    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.1579   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    0.8845    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    0.8294   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.0459   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.5783    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5904    2.5734   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -2.4185   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.5328    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    0.7273    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791   -1.1678    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424    1.1157   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.2132   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3278    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.9537    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    1.3656   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8341    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    0.2110   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -2.5834    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.1007    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611   -1.6171    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.0376    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.0809    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557    0.9326    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.5680   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832    2.6244    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -1.7322   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -3.2361   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.1396    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -0.1593    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    2.0162   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    0.3222   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.8761   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.4779    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.1066    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    1.5988   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    2.2552   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5687    4.1857    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658    4.1517   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 14 23  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 33  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  CHG  2   4  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776139

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
42
122
4
35
110
119
58
117
60
33
83
14
77
67
143
141
20
66
138
112
140
27
70
121
128
146
120
90
38
104
26
6
79
24
57
64
123
50
145
102
81
113
105
54
118
69
89
84
63
45
111
71
73
61
18
76
25
62
51
130
151
11
78
93
101
133
92
106
56
43
30
148
74
142
150
139
41
5
98
49
9
10
47
46
144
34
108
59
72
149
31
97
17
28
115
125
94
132
99
88
134
29
7
52
68
107
39
75
100
23
135
86
19
126
65
36
48
91
87
116
55
114
8
2
95
3
124
96
137
44
16
147
15
13
32
21
136
103
131
53
109
85
37
129
12
22
127
40
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.87
11 -0.55
12 -0.66
13 -0.73
14 -0.85
15 0.3
16 0.37
17 0.37
18 0.12
19 0.2
2 -0.57
20 0.77
21 0.57
22 0.1
23 0.55
24 -0.15
25 -0.15
26 0.19
27 0.09
29 -0.15
3 -0.57
30 -0.15
31 0.54
32 -0.11
33 0.91
34 0.91
4 -0.9
40 0.4
41 0.4
42 0.4
43 0.06
44 0.15
45 0.15
49 0.15
5 -0.9
50 0.15
51 0.37
54 0.4
55 0.4
6 -0.9
7 -0.9
8 -0.47
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 4 5 33 anion
3 6 7 34 anion
6 11 12 18 19 20 23 rings
6 22 24 25 27 29 30 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
017A0DCB00000001

> <PUBCHEM_MMFF94_ENERGY>
105.6882

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16515402962848350933
10554248 39 18130504124404354814
10930396 42 15502380011758927149
11135926 11 17561094591593454103
11181472 205 18040720239264746140
11273773 118 18410017641311879527
11393246 34 10807930467010166065
12895837 130 18335421262504206197
1361 4 11671517655594712540
13782708 43 10663824078752470650
14118638 360 18261385676870996403
14211702 104 8718830898496426376
14849402 71 14779845909188416438
15021287 119 10737287982311657418
15064981 113 16845007884570949141
15183329 4 18273497883786823114
15352257 5 12247685971753123740
1577012 14 17530679918668433384
2026 5 11959732650825258269
21033648 29 17749396927644772651
2303208 19 10303812085807531083
2748736 6 18411127052406522489
2838139 119 18188496894669460718
3663271 9 15502371253439330624
4169191 19 18340214011434415898
484985 159 9727633917721460255
504579 68 17132114632394627042
5718773 13 10015568511849176229
999808 66 8574714598161191153

> <PUBCHEM_SHAPE_MULTIPOLES>
623.75
27.48
3.16
1.91
33.02
1.15
0.1
19.54
-6.09
-4.37
-0.53
-1.37
0.33
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1326.83

> <PUBCHEM_SHAPE_VOLUME>
340.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24041599
  -OEChem-09031415243D

 37 41  0     1  0  0  0  0  0999 V2000
    3.1910   -0.7620    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.0838   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -2.4558   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.2344    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.0631    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -0.3751    2.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.3008   -1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0341    0.0604    0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1740   -1.4477   -0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1122   -0.9749    1.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3002    1.0818   -1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589   -2.0776    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.9697    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0407    1.2205   -0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8861   -0.0227   -0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1807    1.4941    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.6900   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.0478    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.1846   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    1.1982   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.4968    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.7213    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    1.3083   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.9195    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -2.4628    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.8486    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.1655   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.3659   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.6093   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -0.8536   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.0929   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.2063   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    2.2138   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0062   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    1.1648   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -0.3101    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -1.2353    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24041599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
10 -0.05
11 0.28
12 0.09
13 0.06
14 0.28
15 0.14
16 0.72
18 0.66
19 -0.28
2 -0.43
20 0.14
21 -0.3
22 0.1
3 -0.68
32 0.4
36 0.15
37 0.15
4 -0.43
5 -0.57
6 -0.57
7 0.09
8 0.05
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
5 2 7 8 11 16 rings
6 1 7 8 9 10 12 rings
8 4 7 9 11 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016ED87F00000001

> <PUBCHEM_MMFF94_ENERGY>
81.3918

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.01

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18269546303146701322
10948715 1 18265888236603961144
12011746 2 18335698291794197942
12423570 1 8987450690218934687
13134695 92 18042390344674440079
13140716 1 18411136982460646531
13571099 52 18336541741265866453
14142880 1 17478581948004117472
144361 1 18117305655316609414
14817 1 13789979483351269806
15775835 57 18339644558990048880
15881359 60 17097184307726764382
16945 1 18115569487801671102
18186145 218 18411709772595411133
20511035 2 17895205444809425110
22344851 262 18117267271389128548
23419403 2 17245230095511637462
23559900 14 17530963541192193058
2748010 2 18264786512951781911
296302 2 17894352167830279340
5337951 7 17386010554613809122
5845 1 11339331634303885638

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
4.94
2.02
1.71
4.04
0.06
0.02
1.09
-0.11
-0.83
0.01
-0.3
-0.33
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.874

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23986045
  -OEChem-09031415243D

 62 67  0     1  0  0  0  0  0999 V2000
   -1.7205   -0.0427    2.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3310   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.8412   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.3901   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.4366   -0.1900 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7650   -0.7595   -0.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6712   -1.4356   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6457   -1.2317    0.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6250    0.7283   -0.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1081    0.5560    1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5351   -1.2862    0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3755    0.1092    1.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9835   -0.5813    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.6740    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4554   -1.0548   -1.8447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6362   -0.9724   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -0.5958   -0.9132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722   -1.4894    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3619    1.1644    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.8849    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.2069   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    0.8890   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9486   -0.7693   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.1618    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.8763    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    3.6065   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    2.7923   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -2.5136   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -2.3246    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    1.2345   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.4656    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.0861    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -0.1701    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -1.3272    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.1223   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.1368   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.8087   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.8101   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.2080    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    2.1558    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    1.2714    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.2482    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.2525    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.3046   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.8758   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    1.4442   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    0.2913   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.2876   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -2.2564    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.8201    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.7931    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.8162    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    3.2594   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.1249    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.6368   -3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -3.3871    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    3.4499    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    3.3052   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    4.6850   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    3.1196   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    3.0514   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    3.3234    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 52  1  0  0  0  0
  2 15  1  0  0  0  0
  2 55  1  0  0  0  0
  3 18  1  0  0  0  0
  3 56  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 23  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23986045

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.28
15 0.28
18 0.28
2 -0.68
20 0.27
22 0.28
25 0.27
27 0.28
3 -0.68
4 -0.56
5 -0.81
52 0.4
55 0.4
56 0.4
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 6 8 14 15 21 23 rings
8 5 6 8 9 10 13 14 20 rings
8 6 7 8 9 10 11 12 13 rings
8 7 11 12 16 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016DFF7D00000001

> <PUBCHEM_MMFF94_ENERGY>
135.1654

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18263634211986361685
10948715 1 18335977674705292201
11578080 2 17459774642639053948
11796584 16 12894483565903465189
12011746 2 16271911706678831434
12156800 1 16319761026231695194
12633257 1 18188192222374170720
13134695 92 18041832901354473200
13224815 77 17275390931763822926
13583140 156 18113912536990491465
13911987 19 16486107652400391008
14223421 5 18193283115713441387
15163728 17 17606981747764973684
15219462 58 17750249147386172130
15238133 3 18042686087749175476
15295992 7 17894635824940851881
16945 1 18198077901275515234
17349148 13 17703791362498081003
17980427 23 17985800775096164360
18981168 100 18128278794441842453
19930381 70 17470442306389026461
200 152 14835828548453842231
20600515 1 18269262474892013816
20691752 17 17767415582128715035
20715895 44 18126836115339274185
20905425 154 18195529413779814357
21033648 29 16733527343974366573
21524375 3 17764881581869206400
23227448 37 18409725175592810877
23419403 2 17111063546695364158
23559900 14 18059576837320931182
2748010 2 17131569235935822519
296302 2 18186803569532505770
3286 77 17968364749693712858
5895379 119 18128818547119396192
74978 22 18409450288615728379
9981440 41 17684077363941952928

> <PUBCHEM_SHAPE_MULTIPOLES>
527.19
6.85
2.8
2.1
2.09
2.55
0.06
1.46
0.55
0.04
0.47
-0.57
-0.6
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1165.49

> <PUBCHEM_SHAPE_VOLUME>
280

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23958198
  -OEChem-09031415243D

 65 67  0     1  0  0  0  0  0999 V2000
    1.1952    0.5833    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.4992   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -1.3245   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    3.0728   -2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.1397    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.4184    1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0303   -1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.6857   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -3.2494   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.8687    3.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    2.2416    2.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    4.7936   -1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -1.0881    2.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.9698   -3.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    1.3166    1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8692    1.6843   -0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5091    2.5852    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2282    2.6812   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2880    3.9308   -0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1977    3.5728    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -0.8150    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6447    0.2808   -0.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8906   -1.5934    1.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3178   -1.5244    0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9727   -1.0373   -1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3343   -1.9497   -0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736   -1.1923   -1.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7827   -2.0176   -0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3683   -1.2454    0.8656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1563   -1.7201   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.6516    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.7053    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.1738    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    3.0728    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.1895   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    4.5066    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    4.4869    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    3.1400    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.0412    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.1241   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.6470    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.5204    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.2709   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -3.0315   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.1269   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -2.2174   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -1.3418    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    1.6250    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    3.0837    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    5.6509   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    5.0730   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    3.5126   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -1.6519   -3.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.7737   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -1.1924    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.6508    3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -1.4701    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -2.7083    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -3.3148    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.3504   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.7248   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -3.6297   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -1.3885   -4.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -1.0380   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.1506    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 59  1  0  0  0  0
  7 25  1  0  0  0  0
  7 60  1  0  0  0  0
  8 26  1  0  0  0  0
  8 61  1  0  0  0  0
  9 28  1  0  0  0  0
  9 62  1  0  0  0  0
 10 31  1  0  0  0  0
 10 65  1  0  0  0  0
 11 17  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 19  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 23  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 30  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23958198

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
75
46
56
44
50
70
59
22
29
48
13
71
39
32
30
58
20
35
49
73
25
69
51
63
67
8
55
37
61
72
53
12
64
60
68
23
74
65
45
15
33
7
6
24
31
38
36
5
57
42
2
47
21
43
52
18
34
14
4
9
17
11
40
16
28
41
54
26
66
19
10
3
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.68
11 -0.99
12 -0.99
13 -0.99
14 -0.99
15 0.28
16 0.28
17 0.27
18 0.28
19 0.27
2 -0.56
21 0.56
22 0.56
23 0.27
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.27
31 0.28
4 -0.68
48 0.36
49 0.36
5 -0.56
50 0.36
51 0.36
52 0.4
55 0.36
56 0.36
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.36
64 0.36
65 0.4
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 13 cation
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 5 22 25 28 29 rings
6 15 16 17 18 19 20 rings
6 3 21 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016D92B600000001

> <PUBCHEM_MMFF94_ENERGY>
73.6578

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.156

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 10157733350569241499
11244481 83 18265332991679482986
11477941 20 18122093965059576948
11578080 2 17244102082454473012
11640471 11 17102847617639312976
12156800 1 13462884811278703214
12160290 23 17764604122180132208
12363563 72 18338787949243349703
12553582 1 18335978671354080267
12714826 92 18265335010419353835
12788726 201 17972029237154518769
133893 2 18195533816421563799
13681431 1 18341894133863053281
14856354 85 15266196194859565042
15463212 79 17321253520638129952
1813 80 18127998384580279903
20600515 1 18341337695227628871
21304303 282 17537705608648657908
23419403 2 17984104202499671040
23557571 272 17985551044354185078
24893989 43 16469722575637184421
35225 105 17621324532955638657
5845 1 11247673561900161185
6669772 16 17615136907181041044
6786 2 17039264436104512192
81228 2 17911814469853216357
9981440 41 16407274584639929890

> <PUBCHEM_SHAPE_MULTIPOLES>
559.35
6.31
4.85
3.1
1.27
6.36
-0.13
-7.4
-0.26
-1.59
0.92
-0.35
-0.68
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.039

> <PUBCHEM_SHAPE_VOLUME>
316.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23930397
  -OEChem-09031415243D

 49 50  0     1  0  0  0  0  0999 V2000
   -1.9520   -2.3905    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.2266   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.0399   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    2.1551    0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.3781   -2.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    0.6751    0.7594 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4460   -0.0257    0.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8531   -1.4620    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202   -0.2190    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365   -1.5983    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.7634   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.9390   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.8642   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.3517   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -0.2402   -0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8048   -1.6672    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.9076    0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6273   -0.1486   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -2.0479    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.7831   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.9390    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    3.1788    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.0046    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.6368   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -0.0344    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.1199   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.8426    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -2.3854    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    2.7792    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    2.1049   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.6184   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.6108   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.0942   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -3.2814    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.6759    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.8126    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.3186    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -3.0164    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.1367    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -3.7412    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -2.5818   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.9050   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    1.7622    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.0211    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    1.0839    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.8797   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.9087    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    3.4287    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    4.0771    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23930397

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
148
72
118
26
121
29
90
109
69
64
165
135
105
146
168
93
140
74
132
51
87
54
50
156
154
144
97
164
134
141
79
46
116
57
113
44
3
96
95
111
102
67
34
47
78
161
155
125
39
160
59
122
49
21
15
98
32
136
22
89
127
27
4
86
124
103
133
60
88
41
35
114
153
100
33
71
137
8
66
28
75
159
92
23
145
123
11
91
14
157
119
130
53
7
9
70
104
61
20
107
101
52
162
40
84
167
129
13
63
43
110
85
150
143
115
55
31
38
48
73
77
58
2
24
82
18
10
5
62
106
108
112
120
6
76
36
158
37
166
131
30
126
42
56
139
94
142
12
17
149
117
83
163
138
128
19
25
151
65
45
68
99
81
147
80
152

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.28
12 0.41
13 -0.29
14 0.42
15 0.34
17 0.28
18 0.66
2 -0.43
22 0.28
3 -0.68
31 0.15
34 0.4
4 -0.56
46 0.4
5 -0.57
6 -0.81
7 0.41
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
3 16 19 20 hydrophobe
5 6 7 11 12 13 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016D261D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8956

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.123

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334858371778311557
1100329 8 15889683715910863559
11370993 70 18409438207062817571
11552529 35 18059295473965877943
11578080 2 17895177896963588109
12500047 106 18261387802388431117
12553582 1 17895485824975546919
12633257 1 18335971060460944712
12670545 47 18410853282812137413
13224815 77 17530683203848922747
13533116 47 18339075995994744575
13583140 156 18339067229602256573
14081887 123 18337950207434921467
14178342 30 17822842091907075145
14223421 5 18337386140541992269
14289901 80 18411701023509658849
14866123 147 16251667163001177819
17349148 13 17168420566884867379
17804303 29 18191030010472447367
1813 80 16588030112868569503
20442098 301 17894912884501011511
20600515 1 18051704235055012972
20681677 76 18341602737844490765
21065199 12 18412260627641306633
21756936 100 17765985483212359736
21864079 5 16415480458497118257
23559900 14 18411142394182431365
31174 14 18411978074443363732
3797600 57 17700981208203660520
49207404 50 18199465643816228608
7097593 13 18411973646358286342
8988823 20 18340759442812036831
9709674 26 18408887351843056419

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
8.77
2.91
1.54
4.96
0.25
0.3
-0.54
-2.1
-1.19
-0.78
-1.12
0.14
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.776

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23930396
  -OEChem-09031415243D

 96102  0     1  0  0  0  0  0999 V2000
    2.2483    0.3269   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.0310   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -1.0784   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.3814    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2858    0.2125 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.9086    0.6714   -0.2828 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8548    3.9812   -1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3743    3.3126    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2235    0.6291   -1.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8614    1.4820    0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2376    3.9671   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    3.5333   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    2.0833   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    2.6371   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.5942   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    1.8670    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -0.3144   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    0.6132    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    1.4659   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    0.0865   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.7506    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -0.7451    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    4.1038    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3147    1.2686   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    5.9381    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334   -0.6396    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.9957   -0.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8479   -0.8846   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.7372    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0052    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7067   -1.8453   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -2.5712   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -1.7543    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -1.7802    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -3.3772   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.5494    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.5799    2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -4.2642    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -3.7374   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.3540    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3668    3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -5.5114    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -4.9845   -1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -5.8715   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    4.7695   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    3.5253    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    0.3040   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3029    1.8461    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    3.3008   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.9653   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    4.3258   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    2.6393   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479    2.6661   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695    2.1629   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    3.0180   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    3.4794   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.3704   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    2.5880   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.7124    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.1761    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -1.3651   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -0.2879   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.2230    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.2056    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    1.2136   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8911   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    6.0014   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    6.3887    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -1.3179    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112   -1.2752   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    4.9209    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.1568    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    4.0676    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5997    1.5346    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    0.5533   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025    2.1805   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    5.7407    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    6.9965    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    5.3921    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391   -1.6456    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5610   -0.2770    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8904   -0.0335    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -2.7357    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -2.1975   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.7909   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -3.6406   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -2.4932   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.5411    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.5916    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -4.0643    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -3.0640   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.1941    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.2151    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -6.2057    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -5.2641   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -6.8430   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  2  0  0  0  0
  4 29  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 47  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 19  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 19  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 20  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 20  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 25  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 26  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 88  1  0  0  0  0
 37 41  1  0  0  0  0
 37 89  1  0  0  0  0
 38 42  1  0  0  0  0
 38 90  1  0  0  0  0
 39 43  2  0  0  0  0
 39 91  1  0  0  0  0
 40 41  2  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 44  2  0  0  0  0
 42 94  1  0  0  0  0
 43 44  1  0  0  0  0
 43 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
23930396

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
97
101
42
113
12
18
74
35
111
29
137
62
89
115
41
92
83
106
38
70
107
82
96
64
110
32
8
76
46
34
7
58
56
45
16
104
13
40
90
77
95
59
112
71
98
122
11
118
24
125
108
99
15
20
120
66
53
55
31
85
138
21
91
130
114
68
39
65
131
37
26
75
4
81
17
129
52
80
60
94
67
78
88
117
61
132
33
135
22
69
105
49
14
27
9
19
121
28
23
63
30
93
6
86
36
119
79
102
25
134
43
73
57
54
48
128
116
10
127
47
123
87
2
136
103
124
50
126
133
100
51
5
44
84
72
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.43
10 0.5
19 0.28
2 -0.43
20 0.28
21 0.5
22 0.5
23 0.5
24 0.5
27 0.35
28 0.66
29 0.66
3 -0.57
30 0.2
33 -0.14
34 -0.14
35 -0.14
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 -0.15
5 -1.01
6 -1.01
7 0.5
8 0.5
88 0.15
89 0.15
9 0.5
90 0.15
91 0.15
92 0.15
93 0.15
94 0.15
95 0.15
96 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
6 27 30 31 32 33 34 rings
6 33 34 36 37 40 41 rings
6 35 38 39 42 43 44 rings
8 5 7 8 11 12 15 16 19 rings
8 6 9 10 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016D261C00000001

> <PUBCHEM_MMFF94_ENERGY>
170.6319

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 17895484635296019075
10673678 19 18341333412981659355
10675989 125 18343023332263400088
10721379 63 18272662216332236518
11059845 2 17836058437450924256
11115154 58 17975990768785427038
11479125 193 18268152140031463841
11505856 67 17106795345292896220
11720765 8 18268429036440537430
11828422 8 17773855640802253866
12166972 35 18127971897849508563
14068700 686 18121226643132255535
15001296 14 18334010567627094885
15082195 135 18270100393263444007
15198563 99 17620206338827333214
16988056 13 18338515219083538500
17899979 129 18410300232895477156
19438510 23 18191300683400842825
23559900 14 18338796689866079847
244849 19 17969530193396456091
3411729 13 18260264174893957649
376196 1 18189615119543747706
4112364 45 18263064664879265632
44317340 157 18410297991523733605
508180 173 17753337465448793649
5109719 28 18335429014614486849
5219985 13 18122344846230233644
5776283 40 18336563693571730268
6086070 43 17974282128480819071
6609424 69 17898544520105559172
6695519 79 17909293577796700163
6697151 62 18048577254261314231
6700243 42 17052480093682928590
9981440 41 18048038755245296858

> <PUBCHEM_SHAPE_MULTIPOLES>
872.06
16.34
8.93
2.52
44.39
2.45
-2.05
10.93
3.55
-22.55
1.31
-0.97
-0.99
2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1886.062

> <PUBCHEM_SHAPE_VOLUME>
477.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23902375
  -OEChem-09031415243D

 34 37  0     1  0  0  0  0  0999 V2000
    2.6660   -1.6396    0.8602 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.8869    0.6070   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.1425    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.8619   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    3.2577   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.5031    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6904    1.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.2056    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.0681    1.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.4312   -1.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -1.4370   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -0.8293    1.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.9030    0.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3052    0.5152   -1.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840    2.0233    0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3756    1.6512   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8040   -0.8662   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.2707   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    1.6550    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.2006    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.6942    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.2619   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.2078    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2621   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.1445    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    2.4947   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.1412   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.8879   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.9439    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.4272    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -1.4449    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.8727   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.4865    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -0.2763    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23902375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
24
22
12
5
26
13
27
14
2
4
25
8
16
6
15
7
9
21
18
20
3
23
10
17
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.5
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.68
6 -0.77
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 12 cation
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
016CB8A700000001

> <PUBCHEM_MMFF94_ENERGY>
35.2584

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.904

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18266156414199166109
12202030 40 17313396642210220561
12553582 1 18342462512634038134
12633257 1 16701441408189297362
13583140 156 18335430097168031753
13911987 19 16736119004839828532
14178342 30 17916026763334109762
14787075 74 17045693310535460375
15375462 189 18412266150816229460
1813 80 18337680719785715780
18981168 100 10303522987158335740
20291156 8 18338514132082343794
20361792 2 18260551086835041636
20442098 301 17917714603919205415
20645477 70 18340480179521950765
21421861 104 18343029916663730601
21731516 1 18336266726135954508
22445834 79 18343590646071606277
2255824 54 18266466575567804452
23419403 2 15438404931242609344
23559900 14 16845032138109111293
23728640 28 16821623269070427234
238 59 17749685072267480474
2748010 2 17197446351029462469
4072396 5 17846227627248030033
7097593 13 18059862718390391831
9981440 41 16046737536454839080

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
7.16
2.55
1.69
4.2
0.63
0.09
-3.8
-1.37
-1.9
-0.53
-0.09
-0.63
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.878

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23902371
  -OEChem-09031415243D

 59 62  0     1  0  0  0  0  0999 V2000
   -2.0223    0.0536   -1.4415 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.1723   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    2.5458    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    1.6597    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.6055   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2790    0.0644   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.1345    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.1004   -0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0809    0.1330    0.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2081   -1.0159    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9235    0.2510   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234   -0.3195   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3982    0.4037    0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0912   -2.2812    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    1.3630   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.8169   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.2737    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    1.4866    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.3668    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.9247    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -2.1812    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.5359   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.4716    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    0.7296    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    1.5256   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.0214   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725    0.1833   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -0.2732    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.0454   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    1.0906   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1585   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.9534    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -3.1886   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.5107    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.2993   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    2.2797   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.0125    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -2.4050   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -3.1615    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.4226   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    1.2895    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.4750    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.4506    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.1972    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.0800    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    1.4405   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    2.5223   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    1.7378    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.6775    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.0335    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.7753   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477    2.2873   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    1.7478    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.9795   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -1.0412   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.7295    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    1.5275   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.6296   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    1.8614    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 51  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23902371

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
31
44
24
35
4
23
19
47
32
10
5
29
3
43
46
17
11
20
8
27
40
13
30
25
48
26
16
41
12
14
39
37
21
7
45
9
22
15
2
42
38
28
6
18
34
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
11 0.4
12 0.34
13 0.14
15 0.06
18 0.45
2 -0.68
20 -0.28
21 0.14
23 0.45
25 0.06
26 -0.14
27 0.49
28 0.34
29 0.66
3 -0.57
30 0.06
4 -0.57
5 -0.43
51 0.4
54 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 14 16 rings
6 10 11 13 17 20 21 rings
6 13 20 22 25 26 27 rings
6 8 9 10 11 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
016CB8A300000001

> <PUBCHEM_MMFF94_ENERGY>
88.6762

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040157323074977192
10050765 1 18122624942733087806
10366900 7 17917707998576093563
10411042 1 17904205077055406179
11315181 36 18131355232303086089
11578080 2 17024572400819838535
11719270 70 18272086072724818662
12011746 2 18342172276430257035
12107698 1 16272209695213874321
12166972 35 17967817184503219172
12236239 1 17749110002533346042
12788726 201 18130222636906499105
12838862 33 18336529582207949381
13140716 1 18266190602354321433
13224815 77 18272654524124475547
14117953 113 18187646890276306829
14856354 85 18337401529631659198
15183329 4 18410578375647342426
15461852 350 18202002165617789943
15849732 13 17821730550819741030
16087824 20 18338234852857983269
17093844 174 18040434420847036624
18681886 176 18337666515980981024
200 152 17918269849566389259
21033648 29 18269542992460178728
21150785 3 17203888565317471383
21267235 1 18337396040816383499
21792961 116 17918001551665426326
23402539 116 18409447003345425246
23559900 14 18411977000648896337
3004659 81 18259980496356424616
335352 9 18409447011513386380
34934 24 18335699429823732003
350125 39 18408885140330167372
3545911 37 18409166605978257282
3633792 109 18339075974561644893
4073 2 17894918464365539258
4325135 7 18410292510475447148
5104073 3 18262243218519838219
5265222 85 18195536011820057622
5486654 2 18411981369031315818
59755656 215 18410294684082716462
59755656 520 18040710385465797331
6328613 192 18114750434029483292
7226269 152 18408605855064111009

> <PUBCHEM_SHAPE_MULTIPOLES>
574.9
17.59
2.08
1.1
23.2
0.42
-0.2
-3.03
3.59
-0.97
-0.23
-0.64
-0.15
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1243.412

> <PUBCHEM_SHAPE_VOLUME>
315.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23846563
  -OEChem-09031415243D

 80 85  0     1  0  0  0  0  0999 V2000
    3.9944   -0.3396   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -3.0623   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.8225   -0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -4.0482    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    1.1150    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    0.3752   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400    1.2864   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871    1.5821    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9808    1.7273    0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.0046   -0.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8427   -1.0259   -0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6439    0.0882    0.9698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7771   -0.8790    0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3838   -1.9390    0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9993   -1.9246   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4465    1.4262    0.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5407    0.2149    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.8616    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.4605   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.0097   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -2.0478   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3513    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6988    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -0.6600   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -1.1214    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.4338    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.4329   -0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1497   -3.3315    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    1.3359    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    1.1468    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    1.4087   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.8117    0.0259 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6560    1.2686   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    2.2350    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629    2.3234    0.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1387    0.3306   -0.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6207    1.7388   -0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8974   -0.2375   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -2.0168   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.1090    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.8732    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.1768    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.1930    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.6515    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -1.8421    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    1.6874   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    1.6904   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -1.2178   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.0158   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.9696   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -3.0505   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    3.0237    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    3.0122   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -2.5409    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -1.6767    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.7344   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    0.2389   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.0071    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -2.0544    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -1.2684    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.4599    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.3549    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -1.2466   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.2826   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -3.6976    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -3.8703   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    1.9833    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    0.2081    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.5586   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509    0.1396    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    2.5440    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    2.9242   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548    3.3596    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -0.3651    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5388    2.3934   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -1.2250   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9662   -0.3348   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7701    0.3988   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    1.9735    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2309    2.6422    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 64  1  0  0  0  0
  2 15  1  0  0  0  0
  2 66  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 32  1  0  0  0  0
  6 36  1  0  0  0  0
  7 33  2  0  0  0  0
  8 35  1  0  0  0  0
  8 79  1  0  0  0  0
  9 37  1  0  0  0  0
  9 80  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  1  0  0  0  0
 32 70  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23846563

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
23
5
29
39
40
12
34
42
32
16
41
11
30
18
37
21
10
38
28
33
4
17
43
8
31
7
19
20
35
15
3
26
25
22
27
6
14
36
13
44
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.28
14 0.06
15 0.28
16 0.14
2 -0.68
27 0.28
28 0.45
29 -0.28
3 -0.56
30 0.42
31 -0.14
32 0.56
33 0.71
35 0.28
36 0.28
37 0.28
4 -0.57
5 -0.43
6 -0.56
64 0.4
65 0.06
66 0.4
69 0.15
7 -0.57
79 0.4
8 -0.68
80 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 10 12 16 19 22 rings
5 5 29 30 31 33 rings
6 10 11 12 13 17 18 rings
6 11 13 14 15 20 21 rings
6 14 15 23 24 26 27 rings
6 6 32 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016BDEA300000001

> <PUBCHEM_MMFF94_ENERGY>
126.738

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16153426151393903388
10190206 1 17060064722470099305
10674148 151 18342736334944624784
10985338 8 17486489304986594273
11115154 58 13470692542754827051
11823591 26 18334852818565303235
1200032 147 18272935994405610543
12047536 79 16444453599554164685
12422481 6 15574715781869397571
12539747 363 10665227055447919950
12758862 65 12324254840546611772
13150687 139 18060144227747992430
13627175 23 18187357731587070543
13673619 4 8862942762341707959
13811026 1 17989486337723867900
14117953 113 18343868818245587516
14294032 229 18334849546269663799
14931854 50 16415483739767372128
15064981 194 18118124899096487431
15064986 96 15936953151176614034
15131766 46 15866063406624495204
15183329 4 15410896245674407809
15238133 3 18260834843146281308
15301273 46 16081088147631166642
15357212 105 17752216238857493988
1577012 14 18342734096754700789
15840311 113 17822011982910133702
15961568 22 18411699851416850805
16992610 120 18335993025609219436
16994733 274 18130786720862953769
17349148 13 13901363624035213194
17852330 162 16055459760465729176
20105231 36 14129052596580996280
2026 5 11743578561037134356
20505436 4 18334850628058636330
21033648 29 18188225250630706338
21057603 238 17915766308603171470
21716022 299 15840163069579897175
23522609 53 17169003330118414244
23576562 1 17986945448194443549
24771293 8 18334577915754018085
25269216 80 17417517108765629397
2838139 119 18201152247450846661
3004659 81 12751234804924976337
3633792 109 16988853752670115670
3986486 107 17989215841501711292
4098825 35 17632577132665095847
4353968 344 15410349762768270780
439807 62 10159695802810530329
45266715 3 15698011725757625420
508180 173 17560798870288766640
5219985 9 9799691510662558115
57303763 176 17701270131434676504
5758199 1 18408885123049935009
5776283 40 17632290224455224280
6009941 240 18340492266124469114
9896288 288 17823707545029783891
9961470 85 18122339348678291761

> <PUBCHEM_SHAPE_MULTIPOLES>
729.2
23.24
3.05
1.93
15.97
2.01
-0.02
-23.09
-4.05
1.49
0.59
-0.5
0.61
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1575.996

> <PUBCHEM_SHAPE_VOLUME>
395.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23817960
  -OEChem-09031415243D

 53 58  0     1  0  0  0  0  0999 V2000
   -0.3619    0.4613   -1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    2.7188    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.8592   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.4818    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.9732   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -2.0382    1.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    3.2864   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -3.7387   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.5935    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    0.3448    0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2533   -0.3649   -0.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7280    1.0040   -0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7521    1.5143    1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4246    0.6529   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2079    0.7821   -0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8654   -0.4505    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.5273   -1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2563    1.2989    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    0.3433    1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6108   -1.7981    0.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3154    2.4544   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.1152   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -0.3818   -0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5878   -2.6001   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -0.8884    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.2543   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -0.9772    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.4872   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -0.0169   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    1.6160    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.4298   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -0.5399    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -1.4703    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -0.4261   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.6713    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    2.2541    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.1846    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.2056   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.2034   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    1.8130    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    1.6248    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.0996   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.9166   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -0.8251    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.9459    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -1.9943    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.3642   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.2602   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.8038   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.6560   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.4621   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -0.9159   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -2.9729    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  1  0  0  0  0
  6 53  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23817960

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
12 0.34
13 0.28
15 0.28
17 0.56
19 0.28
2 -0.43
20 0.34
21 0.66
23 0.06
24 0.66
25 0.66
3 -0.43
4 -0.43
40 0.4
5 -0.68
53 0.4
6 -0.68
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 22 26 27 28 hydrophobe
5 1 10 11 12 17 rings
5 10 11 13 14 18 rings
5 10 12 15 16 19 rings
5 2 10 12 13 21 rings
5 3 11 17 20 24 rings
5 4 15 19 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
016B6EE800000001

> <PUBCHEM_MMFF94_ENERGY>
132.0154

> <PUBCHEM_FEATURE_SELFOVERLAP>
79.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17773621445574558412
10863032 1 17822287933851916130
10906281 52 18116174249810592009
10948715 1 18335420110746283656
1100329 8 18123751121353940162
11370993 70 16877939442891234602
11578080 2 16881038794534527022
12011746 2 18410576231546168423
12035758 1 18269556220479337674
12788726 201 16841913768561772337
12969540 114 18263073461283121172
13140716 1 17981319311355359602
13224815 77 18410859828352618396
13583140 156 17386005130560750736
13911987 19 18262807375052939084
13965767 371 16194857845809810555
14223421 5 18193841435897670510
14787075 74 17988082308867855336
14790565 3 18341341066730276104
14955137 171 17702966827513952625
15209289 33 17917717928086885202
16945 1 17967819336012555336
17349148 13 17312830346572233990
17492 54 18340199799535079748
17980427 23 17458639924826606660
1813 80 18270697435981575332
18981168 100 13037189067574518330
19591789 44 18413668015541896782
20028762 73 17773877691313181295
20691752 17 18197189624803072542
20905425 154 18265332811470113746
21421861 104 17901394398278051355
22393880 68 18130207303688363077
23227448 37 18122913294301229332
23419403 2 16526316590527234643
23559900 14 17976251344847167514
296302 2 17167867447768461350
3493558 16 17022900138292330820
6669772 16 17541399263206816524
70251023 43 17983862172814090311

> <PUBCHEM_SHAPE_MULTIPOLES>
543.98
6.97
2.86
1.66
0.35
0.36
0.12
0.82
0.4
0.14
0.21
-0.33
0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.257

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23817956
  -OEChem-09031415243D

 20 21  0     1  0  0  0  0  0999 V2000
   -1.9850    0.7366    0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    1.8530    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -1.4670   -0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.2731   -0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -0.2984    0.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7630    0.9509    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.5071    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.3962    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.9899   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.4079   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.9445   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -0.1253   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -0.1243    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.4806    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.9321   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -2.2872   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.8711   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.0950   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -0.7537    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.1745   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23817956

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.21
10 -0.15
11 0.02
12 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.17
20 0.36
3 -0.5
4 -0.67
5 0.34
6 -0.14
7 -0.29
8 0.6
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 3 8 cation
6 1 2 5 6 8 11 rings
6 5 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016B6EE400000001

> <PUBCHEM_MMFF94_ENERGY>
42.5473

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335147496345068844
12202030 40 16630255709881717774
12423570 1 11567631956641861506
12897270 3 18337673117361415582
14128692 85 18342179972652994218
161256 15 18270392918404756800
16945 1 18264778825123761320
18185500 45 18336266756116362010
20871998 184 18130505236679025927
21040471 1 17977944588300446776
21501502 16 18410013200315305632
23552423 10 18333455330738319028
23559900 14 18127413346654618622
241688 4 18409166610342024064
2748010 2 18409449202094464988
353137 74 18333726944264454714
5084963 1 18272657878314520786
528886 8 18408887330225249490

> <PUBCHEM_SHAPE_MULTIPOLES>
227.03
3.79
2.04
0.73
0.15
0.33
-0.02
-1.14
0.76
0.4
0.08
0.01
-0.08
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.377

> <PUBCHEM_SHAPE_VOLUME>
119.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23789069
  -OEChem-09031415243D

 48 53  0     1  0  0  0  0  0999 V2000
   -0.8763    1.4364   -0.3886 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6381   -1.7646    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2961   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.9654    0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1553    0.5658   -0.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1832    1.4510    0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7021   -0.9204   -0.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3952    0.0314   -0.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3515   -0.5079    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    0.8644    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    0.7494   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.1228   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    2.3997    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -0.3763   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -1.7514   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.3149   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    0.9144   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.3587   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -1.0312   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    0.8936   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.9111    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.0239    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.3563    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.9860    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.8801   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    2.4746    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -1.3111   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -0.1774   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.4475    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -1.2302    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.7622    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.5300    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    1.7193   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.7502    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.2520    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    3.4173    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -2.7215    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -0.2388   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -0.3281   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -2.1078    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.4677   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    2.9939    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    2.6248   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.2220   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    1.9674   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -2.9862    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4316    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.0133    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23789069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.81
12 -0.33
13 0.27
15 0.27
16 0.18
17 -0.18
19 -0.15
2 -0.9
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 0.03
37 0.36
44 0.27
45 0.15
46 0.15
47 0.15
48 0.15
6 0.27
7 0.27
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 3 12 17 18 19 rings
6 1 8 12 13 16 17 rings
6 18 19 20 21 22 23 rings
6 2 5 7 11 14 15 rings
8 1 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016AFE0D00000001

> <PUBCHEM_MMFF94_ENERGY>
55.9322

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341316887187246800
10366900 7 18335428958964281304
10906281 52 18337974323354450700
11045515 52 18260825999323679541
11315181 36 18341898489455666264
11796584 16 17023182751524843690
12011746 2 18410013243301798142
12107183 9 17620477904892108626
12166972 35 18343302595452765752
12236239 1 18060137639246917828
12516196 113 18413668019915783944
12553582 1 18264796323026344484
12596602 18 17632859728929165370
12788726 201 17895748479042329544
12916754 54 18271529693627709214
13224815 77 18342182150602255556
13288520 33 18412263917380462119
13533116 47 18272368723984063016
13544653 18 18261399931692533948
13583140 156 14979387332222447950
13862211 1 18410570682495998798
14341114 176 18412831299882765438
15196674 1 18410292510370010380
15352361 1 18410292510317197886
15788980 27 17967817145399613444
15927050 60 17623005016852989732
17349148 13 18202567288935049021
17492 89 18120373413460936623
17980427 23 17418103109086413081
1813 80 17676209048654002612
18186145 218 17530954826634789271
18222031 100 18272376373552581564
19784866 240 18412549807715369909
200 152 18273213105906220231
20028762 73 18059851813527424798
20645477 70 18336263449556416950
21033648 29 17131253689062414826
21267235 1 18411707573429776310
21756936 100 8213849358829202040
221490 88 18190747629273350883
22393880 68 17968078855643839719
23402539 116 18341889680240319911
23559900 14 18337665420780157657
25147074 1 18340788003722835785
26918003 58 18343300379455018319
2871803 45 18260265227171410210
3004659 81 18113335302366142166
3009799 131 18409719652370110029
335352 9 18409728440100246141
34797466 226 16630530678489675256
4214541 1 18410011005233693589
439807 62 18196929088805540351
5104073 3 18341894073917933322
5283173 99 18115016403467711693
59755656 215 18410859824501458294
67856867 119 18340485689564623132
9709674 26 18116437123041032355

> <PUBCHEM_SHAPE_MULTIPOLES>
458.39
11.69
2.12
0.97
3.48
0.42
0.4
-4.85
-0.99
0.18
-0.03
-0.64
0.07
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.785

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23789067
  -OEChem-09031415243D

 68 70  0     1  0  0  0  0  0999 V2000
    0.5312   -1.2279    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.0900   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.1203    1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.5178    2.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.7114   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.4451    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.0174    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -4.5237    0.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.9973   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    0.9197   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    0.8279   -3.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.8446    2.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -2.2219    0.8885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4826   -1.0010    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5895   -1.5588    1.4164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6044   -3.3117   -0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8225   -2.0661   -0.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5526   -2.7893   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -1.5552    0.4448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9704    0.4795   -0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7570   -1.0446   -0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4460    0.9132    0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5249    0.2995    1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.0625   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4770    2.4357    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    1.7694   -2.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9201    2.5349   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    1.0532   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    2.9849    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.2436   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    3.7261    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.6465    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.6200    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.3014    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -3.5940   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -1.5795   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -3.6089   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.0825   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.6464    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.9565   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.3093   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.4926    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.7259    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -4.8849    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -5.2492   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.6645   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -2.4893   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.5864   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.1162    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    2.8929    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    2.7155    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    2.8803    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    0.2596   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    2.4971   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.6610   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.7144    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    3.2630   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.8601   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.7830   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.1018   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.4229   -3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    4.0003   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    1.3338   -3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.3594   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    4.2218    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    4.5158    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.1946    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    3.3945    3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 22  1  0  0  0  0
  6 56  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 17  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 53  1  0  0  0  0
 11 26  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 31  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 62  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23789067

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
119
131
66
73
129
65
126
154
49
32
160
115
106
127
145
143
74
23
95
130
109
122
114
63
58
136
84
27
112
120
117
157
31
158
30
85
159
92
50
149
134
142
59
107
79
34
155
99
118
5
133
77
141
152
54
26
153
61
124
87
146
110
37
125
156
41
75
39
116
15
9
90
82
101
47
140
70
93
123
147
128
151
18
51
21
24
62
121
83
25
17
98
8
33
91
64
144
53
43
138
72
108
86
150
52
40
88
11
45
135
100
19
139
44
14
55
103
28
80
132
2
13
29
89
69
67
71
81
12
105
137
38
78
56
35
6
76
36
42
4
148
96
68
97
57
111
10
94
102
46
113
60
22
48
3
7
16
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.9
11 -0.99
12 -0.99
13 0.28
14 0.28
15 0.28
16 0.27
17 0.27
19 0.56
2 -0.56
20 0.27
21 0.28
22 0.28
23 0.28
24 0.56
26 0.27
27 0.14
28 0.27
29 -0.06
3 -0.56
30 -0.29
31 0.41
4 -0.68
44 0.36
45 0.36
46 0.36
47 0.36
49 0.4
5 -0.68
53 0.36
55 0.4
56 0.4
6 -0.68
62 0.15
63 0.36
64 0.36
67 0.36
68 0.36
7 -0.36
8 -0.99
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
6 13 14 15 16 17 18 rings
6 3 19 20 21 22 23 rings
6 7 24 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016AFE0B00000001

> <PUBCHEM_MMFF94_ENERGY>
63.7632

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17905915589875226685
12156800 1 16683524892068763761
12173636 292 18270678662926937421
12539773 59 18114195162939517293
12553582 1 18047202022364234687
12788726 201 18336269062619567927
128993 33 18045509612050091100
13122387 1 17974558101066457204
14081887 123 18340481278833507852
14114207 22 15459265235043248712
14955137 171 18195543691069043899
151778 21 17762355616559253816
20600515 1 18051695739266497595
20715895 44 17461685503848702831
20764821 26 18341332193559334096
22749437 52 18117537557918036980
23557571 272 18339632464499325994
238 59 17394706407653090301
35225 105 18126588750586523089
469060 322 17385447630905081689
6287921 2 17763191241639063685
81228 2 18261115222151697386

> <PUBCHEM_SHAPE_MULTIPOLES>
571.98
6.93
5.04
2.54
6.77
0.58
0.68
-1.04
0.56
-4.81
-1.03
0.05
-1.74
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.836

> <PUBCHEM_SHAPE_VOLUME>
324.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23760141
  -OEChem-09031415243D

 94 97  0     1  0  0  0  0  0999 V2000
   -0.6128    2.2964   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    2.6497   -2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    4.5863   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    3.8063    3.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.7620   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    3.7302   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.8001    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    2.5206    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    4.3725    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -3.2398   -2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -3.2824    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -2.0323   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.2189    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773   -3.5346   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    3.3160    0.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9961    2.5948   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7434    2.8265    0.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5220    3.4793    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    3.8329    1.8616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5752    2.8666    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.5562   -0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4199    1.6292   -1.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7411    2.1293   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.4736   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    1.8699   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8610    0.1203   -0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1229    3.3463    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -1.1656   -1.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3263   -2.1027   -2.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7376   -2.5424   -1.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7447   -3.0971   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7032    0.8618   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -2.1178    0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6399   -0.5623   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -2.7055    1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.3107   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.8122    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -0.8045   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -1.5630    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.6582    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -2.7508    0.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8995   -3.5434    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -2.4709    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -3.6585    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -3.9086    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.6824    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.5382    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    3.5073   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    1.8940    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    4.2615    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    2.5496    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    4.8538    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    3.6604    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    1.9624    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    1.7733   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    0.7580   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.9697    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3207    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.8263   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.3048   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    2.3867   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.2976    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    4.5871   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -0.2613   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399   -1.6061   -3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -1.6685   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    4.4650    3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -4.0720   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663    1.1177   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241   -1.1887    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    4.4078   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8928   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -2.0021    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -2.9316    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -3.6221    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    2.8426    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259   -3.1333   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332   -3.7680   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605   -0.9411   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -3.6040   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.5030    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -2.4192    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -2.0809    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -1.1407    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -2.0401    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961   -4.4649   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -2.9774   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -2.9487    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178   -3.0627    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -4.2316    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -4.3563    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -4.5705    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -2.2132    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -3.9279    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 63  1  0  0  0  0
  4 19  1  0  0  0  0
  4 67  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 71  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  1  0  0  0  0
  8 76  1  0  0  0  0
  9 27  2  0  0  0  0
 10 29  1  0  0  0  0
 10 80  1  0  0  0  0
 11 31  1  0  0  0  0
 11 82  1  0  0  0  0
 12 38  1  0  0  0  0
 12 41  1  0  0  0  0
 13 38  2  0  0  0  0
 14 30  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 32  1  0  0  0  0
 25 61  1  0  0  0  0
 26 34  1  0  0  0  0
 26 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 32 36  2  0  0  0  0
 32 69  1  0  0  0  0
 33 35  1  0  0  0  0
 33 70  1  0  0  0  0
 34 37  2  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  1  0  0  0  0
 36 79  1  0  0  0  0
 37 39  1  0  0  0  0
 37 81  1  0  0  0  0
 39 40  2  0  0  0  0
 39 83  1  0  0  0  0
 40 43  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 85  1  0  0  0  0
 42 45  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 46  2  0  0  0  0
 43 88  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 47  2  0  0  0  0
 45 92  1  0  0  0  0
 46 47  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23760141

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
48
27
46
43
42
52
29
5
41
24
9
19
14
40
16
49
30
7
53
23
8
55
6
51
33
22
47
38
10
50
34
39
35
12
11
54
13
44
21
37
2
20
36
45
3
32
15
18
28
26
31
17
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.56
10 -0.68
11 -0.68
12 -0.43
13 -0.57
14 -0.99
15 0.56
16 0.28
17 0.06
19 0.28
2 -0.3
21 0.28
22 -0.05
23 0.09
25 0.09
26 0.42
27 0.66
28 0.56
29 0.28
3 -0.68
30 0.27
31 0.28
32 -0.19
33 0.28
34 -0.29
36 -0.14
37 -0.15
38 0.71
39 -0.15
4 -0.68
40 -0.15
41 0.28
42 0.14
43 -0.15
45 -0.29
46 -0.15
47 -0.15
5 -0.56
56 0.1
6 -0.68
61 0.1
63 0.4
67 0.4
69 0.15
7 -0.56
71 0.4
72 0.15
76 0.5
77 0.36
78 0.36
79 0.15
8 -0.65
80 0.4
81 0.15
82 0.4
83 0.15
84 0.15
88 0.15
9 -0.57
92 0.15
93 0.15
94 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 acceptor
1 14 cation
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 27 anion
6 1 15 16 17 18 19 rings
6 7 28 29 30 31 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016A8D0D00000001

> <PUBCHEM_MMFF94_ENERGY>
99.5271

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18410854361107541132
11227688 84 18334300867970737073
12402354 99 18268424814551710215
131258 43 18341882017691733491
13379418 839 18192158311081977643
14017578 135 18410014313524524538
14017579 3 17970049073133006501
15160629 131 18271815639259810703
15351339 4 18186521021330806408
21792938 131 18410006671917783651
22899556 105 18338517551066559911
23569943 247 18200316649396368295
24983565 74 18411981334756188054
3552219 110 18333455322639254803
44344687 77 18265348368242995859
44426699 153 17896617244427770267
45266715 3 18193552492690737552
6201460 15 18192144890053026970
9555976 147 17986957349965019736

> <PUBCHEM_SHAPE_MULTIPOLES>
885.96
22.69
7.55
2.74
13.87
2.66
-0.35
-27.67
-10.29
-2.52
2.44
-0.46
-0.49
-9.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1820.637

> <PUBCHEM_SHAPE_VOLUME>
501.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23760140
  -OEChem-09031415243D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.5789    0.9250   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    2.4665   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    2.4197    1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.7723    2.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.7992    2.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    0.9304    1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -3.0808   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.9240   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.3605   -0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.5300   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.0958   -0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3534   -0.3751   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.5667   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    0.3332    0.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5313    1.2513   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.9075    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    2.0605   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.7232    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.3591    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -1.5888   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -2.3405   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    1.3488   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.5130   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.0001   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.9784   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.3647    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.2469    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    1.6056    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -0.8145    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -0.3239    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -0.3374   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    3.0770   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.6464   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.0611   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -2.8745   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.0033    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -3.7450    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23760140

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
17
70
47
58
53
35
56
49
42
13
44
60
7
43
26
59
27
48
34
33
11
52
51
3
32
19
8
31
64
62
38
30
12
46
67
36
18
22
65
2
54
29
37
71
16
57
72
10
5
55
4
66
21
39
23
24
41
45
9
40
63
20
14
50
69
68
15
6
28
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.73
11 0.36
13 0.06
14 0.36
15 0.57
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
20 0.57
21 0.06
28 0.37
3 -0.57
31 0.37
32 0.5
36 0.5
37 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 2 3 17 anion
3 4 6 18 anion
3 5 7 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
016A8D0C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2131

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.155

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18334306383003448966
12553582 1 18192147105886548918
12596599 1 18271235028353297631
12633257 1 18201442411225245647
12788726 201 17773878782524452583
12892183 10 18189077381296657257
13032168 30 17765434639995395678
13533116 47 18336278868520457297
13583140 156 18265913513093231577
14178342 30 18045512055738432379
14251757 17 17391304681933137975
14787075 74 16906639152986847733
14844126 61 17252272351608387434
15375462 189 18262805064618950438
15422964 175 17386022679602066665
18981168 100 13038614245166013356
20603629 256 18410853244447400336
20645477 70 18186791474577390421
20681651 13 18272365404053477289
212916 134 17201646545803793353
21427221 339 18200607894668530083
23493267 7 17131010761327832553
23559900 14 17203062797746482909
23598291 2 18342741827389768310
3797600 57 17344622875576348192
458136 41 18188784949852982484
7097593 13 18270961241583642444
7615 1 18272923934190048055

> <PUBCHEM_SHAPE_MULTIPOLES>
375.25
7.61
3.39
2.06
1.11
1.85
0.76
0.66
1.85
-3.19
0.04
1.47
0.27
-3.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.045

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23760138
  -OEChem-09031415243D

 48 50  0     1  0  0  0  0  0999 V2000
    0.2071    0.3615    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.7164   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    3.1044    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.2713    0.1695 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.8920    1.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5604    0.0539   -1.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8076   -2.0764    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.4623   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -0.5841    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.4448   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.3368    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    0.2742    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.6355    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.0770   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.9016    0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1339    2.2672   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.1426    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.2686   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.6801    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -0.4277   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463   -1.3765    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -1.2503   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.0330    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.6466   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -2.8261    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -2.5894    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -1.6836   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -1.8812   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.4402    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.2376    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    1.5268   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.2403   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.3291   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328    1.1063   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705    0.3838    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.6715   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.4136    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.7877    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    1.6952    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    1.0679    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    2.7784   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.1783   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    0.8856   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.7892    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    3.9552   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611   -0.3331   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -2.0179    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -1.7936   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
23760138

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
89
13
62
42
31
30
38
51
49
11
45
86
73
43
76
23
91
88
54
83
41
17
52
69
9
78
10
25
87
37
85
92
40
79
35
77
70
24
16
58
47
33
68
50
14
82
80
20
59
75
27
39
56
55
60
90
81
32
46
61
4
66
72
57
29
8
44
65
34
64
63
53
71
12
26
22
36
2
48
5
19
6
3
74
67
15
18
21
28
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
11 0.28
12 0.5
13 0.5
14 0.66
15 0.2
16 0.28
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.68
4 -1.01
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
5 0.5
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 17 18 19 20 21 22 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016A8D0A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2428

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337942502891632784
10366900 7 18408046216857373360
11045515 52 17603586322788164237
11089746 13 13479133514494361030
11315181 36 17603589637901100549
11796584 16 17603302678889580307
12107183 9 17394718480616073640
12166972 35 17385724712125214588
12236239 1 17967530160190891006
12516196 113 18410009970779337651
12633257 1 16630521860446764215
128620 24 18334296465486144940
12916754 54 18270685263980564976
13224815 77 18341894056505974259
13533116 47 18334288730393002714
13544653 18 18408045117535694565
13955234 65 17775564235334539090
14251758 9 11095891453484464961
14528608 73 16008755731257430951
14848160 23 18186799197108202755
15142383 8 15123237580702992770
15183329 4 16153699930416811455
15375358 24 12612760102936011513
15788980 27 18273213080157534991
17349148 13 16588027900448845153
17492 89 18268147557169418086
17844677 252 18272937111271180993
1813 80 18131081449998158205
18222031 100 18272647978815771621
19489759 90 17385437726768382965
200 152 17967530177528957275
21033650 10 14274856526103943598
21054139 6 17168142385842462530
23402539 116 18408040693698280765
23557571 272 18410290285461354600
23559900 14 17894625998298199797
239999 70 18407762551721836162
3004659 81 17603581911392247811
312423 11 18339092501037026828
314173 85 18342183263046439913
34797466 226 17822584879580655559
4325135 7 17704071815119665900
4340502 62 18130784582069635526
46194498 28 18201727254226820252
465052 167 18341901826635076031
495365 180 12613036123710769352
5104073 3 18270398278856174336
5281201 14 18059298665142188876
5283173 99 17895181170224279533
542803 24 13830130598486401754
7495541 125 17847054489460867792
960060 61 14851891339567685774

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
13.68
1.95
1.27
4.83
1.07
0.06
-4.32
0.15
0.12
-0.14
-0.08
-0.28
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.101

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23760135
  -OEChem-09031415243D

 43 47  0     1  0  0  0  0  0999 V2000
   -0.9566   -1.8793   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.5227    1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    1.1815    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -0.4268   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4798   -2.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    2.4462   -0.2197 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3188    1.0237   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7128    0.0371    0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3161   -1.3672    0.3256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8169    0.9473   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -1.3684    0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3424    2.3019   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    3.1540   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.1114    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.1134   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.0556   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    3.0334   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.6792    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -1.8714   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -1.2106   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.5027    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.4153   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -2.0740    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    0.5887    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.7650   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.3676    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -2.0667    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -2.2203   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    2.4744   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    2.4841   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    4.1784   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    3.2305    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -0.0508   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    3.0236   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    4.0707   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    2.4954   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.4099    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -1.9252   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -1.3963    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -3.0437    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -2.2356    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.3783    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    0.1397    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23760135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.28
11 0.42
12 0.14
13 0.27
14 -0.14
15 -0.29
16 0.09
17 0.27
18 -0.15
19 0.63
2 -0.56
20 -0.15
21 0.08
22 0.08
23 0.28
24 0.56
3 -0.36
33 0.15
37 0.15
38 0.15
4 -0.36
5 -0.57
6 -0.81
7 0.41
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 3 4 21 22 24 rings
5 6 7 10 12 13 rings
6 1 8 9 14 16 19 rings
6 14 16 18 20 21 22 rings
6 7 8 9 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016A8D0700000001

> <PUBCHEM_MMFF94_ENERGY>
73.3738

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.102

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17703234034852003274
10319926 262 18263347132847697778
10646746 165 18336542721045683736
10871710 139 17332234803053433492
10906281 52 18409173182364985277
1100329 8 14665523461650963960
12035758 1 18261970587381813273
12077114 3 18411972542736249070
12236239 1 16298105384481384291
12403259 415 18202565077596753272
12403814 3 18270394013721618058
12422481 6 18338253625579220793
12596602 18 17168139092129670552
12788726 201 17751100160843719059
12892183 10 18259979379886629850
12930653 34 18187362095279722738
13140716 1 18052542367667963443
13402501 40 18342168925981758869
13464514 151 17767967536902736860
13544592 271 18411133598448228557
13583140 156 17969759978578220440
14787075 74 17460885247855645050
15099037 37 18334859428640953377
15309172 13 17775005708432437562
16945 1 18336547230339611263
17357779 13 18268409378501870053
18186145 218 17418094321656645310
18219364 16 17989487407265839050
18915476 22 17702388351396467159
19049666 15 18196098733217149831
20600515 1 17896055376483898267
20642791 13 18411139096396880765
20645477 56 18059563750713504800
21033648 29 18059277830029210616
22182313 1 18270973348875053614
23114952 82 17770501928373872918
23402539 116 18336532868132172687
23419403 2 17771092430780179999
23493267 7 18262231123337758464
23557571 272 18335433322081367727
23559900 14 18190743034059485222
238 59 17629169681416360884
23845131 108 17687476663712492809
2748010 2 18268722627551807767
3187 122 18261110794220107549
3380486 145 18272374209105575819
3524813 1 18201427086871799264
5104073 3 18337386050854088752
57091435 65 17902239140925460588
633830 44 16199882725486136954
81228 2 18190481371782481905
9709674 26 18269273456717233526
9862522 239 18129356286152210238
9925002 15 17696181891540565806
9981440 41 18197760129683238475

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
8.07
3.1
1.56
5.98
1.76
-0.13
-0.47
3.64
-3.17
-0.8
-0.12
-0.9
2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.014

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680723
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
    0.8273    0.1681    1.3880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.9237   -0.2416 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -3.5965   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -1.5073    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.0923   -1.8240 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.5365   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -0.4323   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -2.0994    0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -1.3440   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    2.1333   -0.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    0.7207    0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684    2.1608   -0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    1.2946    0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.6360    1.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0117   -2.2461    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8389   -2.8464   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.7606    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.7307    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.1854    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.2977    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -1.0479    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.5444   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.1018   -0.9392 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7393    1.3388   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    1.2536    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.1005   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    1.9073    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    3.4307   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    3.2376    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    3.9991    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    2.9657   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -2.1425    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.0301    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.2270    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.0959    2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.8982   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -1.1531    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.1173    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -0.2230   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178   -1.3197   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.6691   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    1.3334    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    4.0234   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    3.6797    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    5.0345    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    2.3225   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445    3.5499   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    3.6386   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  1  0  0  0  0
  7 40  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680723

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
180
26
181
74
186
155
39
120
135
130
147
69
195
187
159
207
197
142
89
62
35
88
188
82
53
146
145
171
208
84
165
119
110
138
136
211
164
154
106
157
185
153
210
65
174
149
61
144
124
192
73
96
184
23
68
209
194
27
202
190
200
104
92
191
177
131
137
76
126
115
77
54
18
75
117
87
163
168
123
19
140
193
179
148
182
156
132
22
43
183
199
176
198
107
66
103
48
206
141
10
213
37
94
139
102
47
101
134
49
201
121
122
12
11
204
93
150
151
55
205
34
81
175
40
189
42
85
105
116
72
80
111
114
3
112
14
125
152
97
13
158
50
109
63
25
166
162
17
86
4
99
129
108
38
169
196
7
128
29
118
173
9
67
44
143
212
167
58
21
60
170
32
24
6
78
203
160
36
100
57
28
127
79
2
8
178
41
98
52
30
95
64
172
59
56
15
113
5
90
45
33
91
133
71
70
46
83
20
161
51
16
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.45
10 0.31
11 -0.34
12 -0.42
14 0.44
15 0.28
16 0.58
17 -0.14
18 -0.28
19 0.37
2 -0.29
20 0.37
21 0.57
22 1.05
23 0.48
24 -0.14
25 0.24
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.26
36 0.37
4 -0.57
40 0.4
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.9
6 -0.9
7 -0.68
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 9 donor
3 10 11 25 cation
3 5 6 22 anion
4 8 14 15 16 rings
5 10 11 12 13 25 rings
6 1 8 14 17 18 19 rings
6 24 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
014AD25300000001

> <PUBCHEM_MMFF94_ENERGY>
67.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.294

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18413393120518003907
10928967 22 11165181607506328692
11070050 100 16153704306418910960
11621639 179 18260829251167596556
12422481 6 17748829630751716989
12633257 1 15285645442371967470
12925494 130 18335138738648224392
14117953 113 18342178805007569510
14739800 52 17604422982358993417
15082195 135 18124589787245300633
15347590 135 11531059520612982398
18335252 114 18338234856519181534
20511986 3 18130221674960139024
20715895 44 18412545418738958304
21033648 29 17894917377674989624
21298829 104 18337670927434957956
22122407 14 18262527995962376505
23559900 14 17774736320380129102
23569914 2 17244659539240558597
249057 3 18341615876460672478
25122255 55 12175614093018063469
2838139 119 18334286540207075279
3388396 114 16539888322358756052
3472631 163 18342461443176742230
6898599 12 18129097986518602159
7970288 3 9151165454997237797

> <PUBCHEM_SHAPE_MULTIPOLES>
586.43
17.14
4.89
1.42
13.37
0.82
0.02
19.08
2.03
-1.51
1.34
0.6
-0.05
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1230.69

> <PUBCHEM_SHAPE_VOLUME>
332.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680722
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    0.6937   -1.2304   -1.6959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.1227    2.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.3365   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.0667    1.7958 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4742    0.3476    2.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.8239    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.8331   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -2.2546   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.3485   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.7105    0.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.1223    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -0.9070   -0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095   -0.8581   -1.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.8002    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7003   -1.7119    0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0211   -0.7178    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -0.0168    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -0.0998   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.8800   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.6149   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.8936    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.7424    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -0.1510   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    1.2953   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    0.1571   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    2.2748    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    3.4927   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    3.1707   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -3.0090   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.7315    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.6489    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.8277   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.3112   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.9794   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.2870   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.2255    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.1379    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    4.4814   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    3.7467   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -1.8303   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836   -0.6674   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303   -2.6817   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -2.9075   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -4.0616   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 34  1  0  0  0  0
 12 23  2  0  0  0  0
 13 25  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680722

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
36
19
13
7
17
26
28
25
21
24
37
32
5
34
16
14
27
31
15
35
29
3
33
18
4
6
12
8
30
23
2
38
9
22
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.45
10 -0.39
11 -0.65
12 -0.51
13 -0.8
14 0.44
15 0.28
16 0.58
17 -0.14
18 -0.28
19 0.37
2 -0.57
20 0.42
21 1.05
22 0.63
23 0.53
24 0.05
25 0.78
26 -0.15
27 -0.15
28 -0.01
29 0.28
3 -0.43
34 0.37
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.37
41 0.37
5 -0.9
6 -0.57
7 -0.28
8 -0.22
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 12 acceptor
1 13 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 4 5 21 anion
4 10 14 15 16 rings
5 7 24 26 27 28 rings
6 1 10 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
014AD25200000001

> <PUBCHEM_MMFF94_ENERGY>
56.3871

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339065000962791353
10670039 82 18260546727364082501
11135926 11 17345768386525930782
11477941 20 18340199799709640621
12166972 35 17917156112437340368
12403259 415 18131064956832715459
12616971 3 14117520973334359994
12788726 201 17749671900420903443
13782708 43 18060137690924396790
13914758 101 18261679186830633022
14294032 229 18335702694753315869
14347329 18 18335137549248777656
14739800 52 17969771064037258264
15163728 17 18188777136811300107
15183329 4 17603304843811520878
15238133 3 18115012044793071296
15961568 22 18120925376787859433
17780758 139 9367344821480522511
17913733 40 14417854748332426896
21033650 10 18408324371813710833
21424621 283 17603875537696608268
21756936 100 17458920278774349361
22393880 68 18272645740515610427
235170 7 17917419943851792909
23557571 272 18412546522666944023
249057 25 17604970598830515266
2838139 119 18114188540326761188
341906 21 18260817181776523265
4098825 35 18341902839851556647
46194498 28 17987797548104214628
531348 171 18339645546664352367
6608658 132 17967523589080910813
7808743 9 18187366476362557757

> <PUBCHEM_SHAPE_MULTIPOLES>
533.78
15.14
3
2.16
14.04
1.55
1.21
2.22
-9.41
-6.58
-1.06
1.64
0.06
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.314

> <PUBCHEM_SHAPE_VOLUME>
301.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680715
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
   -2.6278   -0.4384   -1.1107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.2651    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    0.6952   -1.8817 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.0628    0.8994   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.2646   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.1600    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    1.2578   -1.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    1.5284    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.1621    0.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.3188    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    0.6349    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    1.3951   -1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.3705   -0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0236   -0.8471    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893    0.4750    0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7822    1.9836    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9835    2.0245    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -1.9552   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -1.3805    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    0.7133   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.8660   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.0496    0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1451   -1.5074    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.2334    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -2.2135    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -2.1473   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.5195    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.2293    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.1142   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -3.5594    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.4932   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -4.1991   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.9618   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.4991    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    2.9927   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -2.8987   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -2.1478    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -1.7293   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -2.3041    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.6613    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -1.6168    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.7758    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.1316    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    0.6335   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.7274    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -1.6216   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -0.5473    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    0.9471    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    2.2242    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.6583   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    1.7633   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -4.1088    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -3.9908   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -5.2465   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 24  2  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 42  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 51  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680715

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
60
59
42
97
23
57
49
35
41
46
82
37
12
20
90
50
65
66
40
78
21
68
44
80
75
27
16
100
93
85
22
96
95
86
5
70
18
31
34
89
19
64
39
38
6
36
47
43
71
81
17
84
56
67
69
62
32
58
55
51
92
4
33
94
30
15
9
26
45
61
76
88
14
63
79
29
7
72
24
8
10
77
54
52
74
91
13
28
98
99
53
25
2
73
3
87
48
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.45
10 -0.73
11 -0.42
12 -0.73
13 0.44
14 0.23
15 0.19
16 0.28
17 0.58
2 -0.57
20 0.91
21 0.57
22 0.5
23 -0.14
24 0.69
25 -0.15
26 -0.15
27 0.3
28 0.3
29 0.69
3 -0.9
30 -0.15
31 -0.15
32 -0.15
4 -0.9
42 0.37
44 0.37
45 0.15
46 0.15
5 -0.57
51 0.37
52 0.15
53 0.15
54 0.15
6 -0.57
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 14 18 19 hydrophobe
3 3 4 20 anion
5 11 12 27 28 29 rings
6 23 25 26 30 31 32 rings
7 1 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
014AD24B00000001

> <PUBCHEM_MMFF94_ENERGY>
86.6961

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.103

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131060533433262177
10675989 125 17393589300003478925
10906281 52 18187937157483523409
11135926 11 18409161087478038743
11315181 36 18341895220801476865
11578080 2 17972871467478189213
11991303 11 18114747135284038542
12633257 1 10881692277968787049
13533116 47 18057880261114753267
13631057 29 18272083937982861535
14840074 17 17967817154211458348
15131766 46 14564246024831317918
15183329 4 14620800405516300364
17980427 23 17603874420012990788
18681886 176 18336259158446387760
20511986 3 17604418708813876808
22224240 67 18411411825902168521
22956985 138 17829318091474608442
23559900 14 17982159029038459827
23569917 315 18409452462392420082
4325135 7 18040151816405073572
463206 1 18053936536376959775
474229 33 18409165528252741418
5265222 85 18337111296958266156
5486654 2 18411981377378579344
59755656 215 18131912658696391190

> <PUBCHEM_SHAPE_MULTIPOLES>
602.27
15.84
3.55
1.55
10.79
4.48
-0.11
-10.26
2.32
-0.18
-0.07
0.18
-0.32
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1276.705

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680714
  -OEChem-09031415243D

 39 41  0     1  0  0  0  0  0999 V2000
    1.9444    0.1618   -1.9338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    2.9199    1.4890 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.1255    2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.4797   -0.8768 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4465    0.2106    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.9943    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -1.3441    0.7820 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8338   -1.5536   -1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.9901    0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1855   -0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -1.3950   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6134    1.2137   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.2415    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7109   -1.8476   -0.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3204   -1.3157    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    2.2197   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.9870    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.0374    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.3160   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.5100   -0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9189    0.8949   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.2014   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    2.0193   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    1.2434    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    3.1841   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -2.1905   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.6320    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -2.9379   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    1.7581   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.7846   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    2.9514   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    2.6364   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    2.6303    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.3271    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.5908   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.4505   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.9813   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6078    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    4.1776   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  CHG  2   4  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680714

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
131
120
144
105
87
42
96
127
39
139
30
95
94
133
78
129
135
113
45
86
100
33
57
51
12
97
101
88
104
143
89
46
48
21
124
92
16
98
28
83
128
123
122
24
125
54
68
115
137
27
32
134
15
25
102
140
77
138
34
47
106
4
35
109
43
29
108
121
11
67
90
52
3
112
58
73
126
65
132
142
84
116
62
60
20
64
63
66
118
44
9
37
130
75
18
19
99
53
40
10
111
56
17
41
136
49
114
38
117
7
55
82
81
8
59
22
6
107
26
50
5
93
110
61
72
31
85
36
23
79
71
91
74
2
69
70
80
14
103
141
13
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.45
10 -0.65
11 0.44
12 0.23
13 0.19
14 0.28
15 0.58
18 0.91
19 0.57
2 -0.08
20 0.14
21 -0.18
22 0.91
23 -0.15
24 -0.11
25 -0.11
3 -0.57
35 0.37
37 0.15
38 0.15
39 0.15
4 -0.9
5 -0.9
6 -0.57
7 -0.9
8 -0.9
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 20 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 12 16 17 hydrophobe
3 4 5 18 anion
3 7 8 22 anion
5 2 21 23 24 25 rings
7 1 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
014AD24A00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2648

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18271521983992718361
10646746 165 18343304738904781124
10670039 82 18338532910191286308
11640471 11 18189618250527303673
12107698 1 18342170102649414589
12166972 35 17677048074551800127
12403260 363 18408879667892765180
12422481 6 18047733924837798210
12507557 5 18186794798919046157
12633257 1 18114177489254790316
12788726 201 18270130118473655577
12916748 109 18413109489452230642
13140716 1 18122911099098063819
13224815 77 18187656803266566525
13965767 371 17754176379746091309
14251751 93 18413107247183786061
14251764 38 18340205301694991928
14466204 15 18409440367937626592
14787075 74 17826235378760824283
1601671 61 18334580093138192084
17349148 13 18261671557813505807
192875 21 18336822103851315813
20715895 44 17973431110718437421
21033648 29 17774425140828844490
21864079 5 18336552612181319049
22182937 141 18269846311435075017
22749437 52 18410576149979005533
23227448 37 18339361847643337277
23557571 272 17989485225591218543
23558518 356 18262245417575040507
23559900 14 17699566940357169574
350125 39 18411141346384821897
392239 28 18042140880822437427
469060 322 18338535100698018617
474 4 18187087221661970601
5104073 3 18338796693833603938
5281201 14 18059586762663097182
5895379 119 18271818886792909292
6328613 192 17968385636900382548
9981440 41 18410289186166161235

> <PUBCHEM_SHAPE_MULTIPOLES>
477.01
10.06
3.01
1.53
2.66
1.76
0.12
1.05
-0.42
-3.05
0.17
0.27
0.02
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.919

> <PUBCHEM_SHAPE_VOLUME>
272.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680710
  -OEChem-09031415243D

 62 65  0     1  0  0  0  0  0999 V2000
   -3.4029   -0.4897   -1.2118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    2.2734    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242    0.2047   -0.2685 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.9690    2.1926    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    1.0845   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.4532    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.8003   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    1.9591   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    1.4692    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    1.0398    0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.0574    0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.3009    0.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114    0.7315   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.3199   -0.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2375   -0.6580   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    0.3837    0.1621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5654    1.9120    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8249    1.9962    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -2.0786   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416   -0.3939   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    0.9824    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.6999   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.2523    0.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1991   -1.6981    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.0681    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -2.3438    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -2.3502   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    0.3315    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.1319    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    0.7468   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    1.2114   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.6785    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -3.6850   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072    1.0026   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -4.3491   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015   -0.0696   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    1.9229   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.0459    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    2.9041   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -2.8246   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085   -2.2088   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -2.3195    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933   -0.6955   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    0.6610   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.9782   -3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    0.6591    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.0606    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.3637   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -1.8311    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -1.8558   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    1.3669    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -0.2974    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.0948    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.1567    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -4.1951    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -4.2063   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708    1.0969    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737    1.9658   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -5.3879   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463    0.1611   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -0.1488   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   -1.0495   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 25  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 48  1  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 32  1  0  0  0  0
 26 49  1  0  0  0  0
 27 33  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 32 35  2  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 56  1  0  0  0  0
 34 36  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680710

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
93
111
106
86
25
136
124
60
41
40
31
34
102
105
42
76
171
83
115
162
52
118
7
9
164
107
21
27
139
24
135
89
155
145
80
125
133
163
45
79
94
32
36
152
46
5
77
101
96
58
19
12
99
23
149
82
49
153
63
85
22
74
81
126
146
87
88
14
20
158
67
59
112
109
121
154
39
8
100
108
151
90
168
127
64
15
131
166
142
2
48
141
165
169
29
71
138
140
98
68
116
47
95
55
129
170
65
120
17
103
18
150
69
156
54
157
113
50
56
92
130
30
26
110
137
44
11
57
123
122
28
51
91
16
10
134
84
62
35
13
144
148
128
119
43
53
97
70
167
4
66
72
6
3
37
73
161
114
147
159
61
117
143
78
132
104
160
38
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.45
10 -0.65
11 -0.73
12 -0.42
13 -0.66
14 0.44
15 0.23
16 0.19
17 0.28
18 0.58
2 -0.57
21 0.91
22 0.57
23 0.5
24 -0.14
25 0.69
26 -0.15
27 -0.15
28 0.3
29 0.3
3 -0.9
30 0.63
31 0.63
32 -0.15
33 -0.15
34 0.3
35 -0.15
4 -0.9
46 0.37
48 0.37
49 0.15
5 -0.57
50 0.15
55 0.15
56 0.15
59 0.15
6 -0.57
7 -0.57
8 -0.57
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 15 19 20 hydrophobe
3 3 4 21 anion
4 9 14 17 18 rings
6 12 13 28 29 30 31 rings
6 24 26 27 32 33 35 rings
7 1 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
014AD24600000001

> <PUBCHEM_MMFF94_ENERGY>
95.2095

> <PUBCHEM_FEATURE_SELFOVERLAP>
79.923

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851606596690574992
10369192 42 18334009476014214885
10670039 82 18343298171504257133
10674148 151 16487257655832211179
10906281 52 18334019372088278491
11135926 11 18337100190895265767
11991303 11 18186798127493125618
12516196 113 9007054669130946008
13631057 29 18272643576775031967
13692115 46 18126020479401082422
13782708 43 14332544805027045229
13911987 19 18187634804686747965
14190465 44 18264200499857957280
14294032 229 18335134255019495620
1454969 45 18333446543325090605
14840074 17 17967811656563538237
14856354 85 18411978100877741191
15131766 46 14203118023262909374
15183329 4 18334294275875672430
15297060 5 18341896303027461427
15357212 105 17910683059984161009
15538507 32 18339080509705354880
1577012 14 18261106357798355200
16090146 7 18339941367464055176
16992610 120 18335149691854033558
18681886 176 18337383941434834681
21365058 27 18342458136363524447
21781055 127 18200594684103541274
249057 3 18333733546658044972
4258327 124 17895204354478569388
5265222 85 18268147732851068424
5486654 2 18411979170050141521
59755656 520 18409161126064523350
6009941 240 14189585156416804383
6691757 9 18411708707607078330
6703917 75 18342747329496055826
9896288 288 18202850955210516747

> <PUBCHEM_SHAPE_MULTIPOLES>
678.72
22.06
3.42
1.69
21.23
4.49
-0.1
-12.56
5.73
-2.79
-0.29
0.64
-0.22
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1436.454

> <PUBCHEM_SHAPE_VOLUME>
381.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21680704
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    2.4959    1.0201   -1.6097 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.5385    1.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.3868   -1.3572 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2465   -0.6131    0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -1.5268    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    0.2636    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.9667    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.3291   -0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -0.7784   -1.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4858    1.3754   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.0112    0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0754   -1.2591   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.3461    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.3786   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.0224    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.3668   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.5454    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.5748    0.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6090    1.8961    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.1421    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153   -0.8187   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    0.9798    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.9415   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    0.8567    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088   -0.1040   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.4273   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.0100    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -2.2463   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.3596   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    2.5294    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    2.0760   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    2.9623    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.3717    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    2.2577    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    0.5013   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    0.6786   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.2409   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    2.6738    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.8088    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -1.4843   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    1.7303    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -1.6909   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6394    1.5090    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754   -0.2000   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680704

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
114
48
55
116
58
69
15
107
23
112
95
121
110
42
33
109
128
64
9
131
29
119
83
123
84
88
92
18
124
63
5
37
12
115
94
108
127
135
86
3
117
56
74
41
45
133
22
13
34
78
66
51
35
36
57
136
24
49
2
25
89
76
98
129
16
102
68
6
44
113
81
100
90
20
59
97
82
134
19
14
38
93
7
118
52
132
72
80
62
125
75
91
4
101
39
122
11
30
104
77
85
106
46
65
61
99
105
70
28
27
53
21
87
126
50
130
40
60
47
43
31
71
8
79
73
103
17
67
96
120
54
32
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.23
11 0.19
12 0.28
13 0.58
16 0.91
17 0.57
18 0.34
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.9
35 0.37
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.36
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
6 20 21 22 23 24 25 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
014AD24000000001

> <PUBCHEM_MMFF94_ENERGY>
76.1163

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187090537550874736
10595046 47 18273495676521526109
11089746 13 18408322189870259451
11796584 16 12685101371243249768
12011746 2 18040720259916636710
12107698 1 18412825759533358516
12166972 35 18260550026057669724
12236239 1 18413106178100803151
12516196 113 17132393917708169705
13533116 47 17894905179245540322
13685833 64 10375874073596859509
14123256 10 18060135440809328583
14251764 18 18409448094810482700
14528608 73 18201438112358699005
15183329 4 18131638884765002941
17844677 252 13614521862096828555
1813 80 12031794677622317579
18681886 176 17846491556239078523
20028762 73 18131913754351285270
20511986 3 18337659893726674301
21033648 29 17168130256917725733
21054139 6 18060411439497528807
21623969 137 12967130527557488045
221357 26 18343305842817202420
23402539 116 18413669110837373399
23559900 14 18040439905631108339
29717793 49 18060424611871457908
3004659 81 18413106160472696817
335352 9 18408889538592917662
34797466 226 16558754555138765489
351380 180 18342178864619990728
4073 2 18261958552408955771
4325135 7 18202843245416874125
4340502 62 17458065967399350739
46194498 28 14045738231723651920
465052 167 10519988179668244669
5283173 99 18262228912342958053
54039377 194 9582979955715985092
59755656 215 18409736123322153734
59755656 520 17967529090903063043
7226269 152 14345790535796855855
7495541 125 16415757539558526882

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
17.06
1.84
1.3
18.14
0.75
0.1
1.31
2.66
-1.33
-0.2
-0.46
-0.2
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.776

> <PUBCHEM_SHAPE_VOLUME>
272.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15558439
  -OEChem-09031415243D

 40 42  0     1  0  0  0  0  0999 V2000
    1.7535   -0.4942    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.5964    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    1.0061   -0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -1.8473   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    2.4617   -1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -3.1713    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -0.2180    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    1.4814    2.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -1.0329   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.4127   -0.7597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0959   -0.9014    0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0665    1.3751   -0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6733   -1.4651   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7046    0.6811   -0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422   -2.7142    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.1493    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.7519   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.0934    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    0.2924   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.2413    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.6363    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -0.1350   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.5680   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -0.6317   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.2330   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.7337    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.8066    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.7297   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.4176   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.5177    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -2.5000    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.3657   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -2.0080   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    2.0986   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.4467    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.8159   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    0.5854    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.0968   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.3726    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -0.8888   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15558439

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
4
57
78
70
58
38
81
45
63
52
22
27
72
49
43
48
36
74
26
46
51
40
69
53
66
44
21
77
19
64
25
80
10
50
13
76
16
79
5
68
54
41
83
20
65
56
1
12
6
32
42
24
17
29
37
11
23
39
82
59
15
73
8
33
7
55
9
3
61
67
75
34
30
47
31
60
62
35
18
71
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 0.08
19 0.03
2 -0.36
20 0.08
21 -0.15
22 -0.18
23 -0.14
24 0.71
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.68
40 0.15
5 -0.68
6 -0.68
7 -0.23
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 7 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00ED672700000002

> <PUBCHEM_MMFF94_ENERGY>
80.8976

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.214

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17386014927307241374
11796584 16 18130788980142254591
12236239 1 18131075921805360385
12553582 1 17346306107888297557
12596602 18 17847062189909974576
12788726 201 17775576316713130513
13009979 54 17843398475881346666
13836976 161 18186805815995411876
13911987 19 17969805131722923748
14251757 17 17530959142866054931
14659021 117 15953547796417899003
14787075 74 18060412556499943792
15183329 4 18336537223999482013
15375462 189 18131345311007551913
15537594 2 18272928354049253039
17134984 74 18262225742425043115
17138139 8 17984405593266315343
1813 80 18130798862197838581
18222031 100 16271633564575812349
200 152 18412826880271766505
20028762 73 18342737369742223190
20511986 3 18201714012272934257
20645477 70 18113616781236893396
20715895 44 7996601302116335655
21285901 2 17313095333058661295
2297311 6 16128389180824009536
235170 7 17603575314543988559
23557571 272 15410627968436209649
23559900 14 15936128547895170168
23596394 208 17749384841194922630
23598288 3 17844529894625816833
238 59 17968095296362008378
2838139 119 9366801633083625979
2871803 45 18334295344821583518
3004659 81 18412822469477399751
33382 64 18335704975090669939
351380 3 17989202655550984439
4098825 35 18187922847080014605
4340502 62 18339071717990786432
4409770 3 15677701911240180841
46194498 28 17530965829966637853
59682541 52 18117533216507857311
602551 16 16200426983530877062
7970288 3 17489579078489658479
8863177 126 17699563951539836695

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
11.61
2.27
1.66
4.26
1.27
0.48
3.63
-4.08
-2.85
0.48
1.35
-0.48
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.867

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9894797
  -OEChem-09031415243D

 45 48  0     0  0  0  0  0  0999 V2000
   -4.7481   -0.5562    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.5564   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -3.2700    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -3.2701   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -2.0875    2.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -2.0874   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4382   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.6114   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.6053    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.4969   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.4967    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.9688    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.9688   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    1.2535   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    1.2534    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2249    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.2251   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.8794   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.8792    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.8708   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.8708    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    2.3619   -2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.3617    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    1.9748   -2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.9747    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.1209    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -2.1210   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    2.7190   -2.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    2.7188    2.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -2.1007    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.1015   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    1.4568   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.4511    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.2832   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.2837    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    2.9571   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.9567    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    2.2326   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.2327    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.5731   -3.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    3.5728    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    0.0738    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.3390   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -4.0402    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -4.0402   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 26  1  0  0  0  0
  3 44  1  0  0  0  0
  4 27  1  0  0  0  0
  4 45  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 28  1  0  0  0  0
 22 36  1  0  0  0  0
 23 29  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 29  2  0  0  0  0
 25 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9894797

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.53
12 0.09
13 0.09
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.63
27 0.63
28 -0.15
29 -0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.45
43 0.45
44 0.5
45 0.5
5 -0.57
6 -0.57
7 0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 26 anion
3 4 6 27 anion
6 10 14 20 22 24 28 rings
6 11 15 21 23 25 29 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
0096FB8D00000001

> <PUBCHEM_MMFF94_ENERGY>
132.3706

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.065

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18054786453868454776
10366900 7 18341040891422935679
10369192 42 17693931209052562416
11421498 54 16176021308871508787
11578080 2 18338536182323362340
11582403 64 16537274447969346525
12553582 1 17385996343068238723
12788726 201 17167580479613397397
13140716 1 17678191575429715487
13583140 156 17774445022375050731
13782708 43 18410854360617372007
13911987 19 18131348644588099644
14022347 108 17530688706124158651
14955137 171 14158868525362871360
15219462 58 17843145635625249622
16752209 62 13613942453491131917
18219364 16 17914596487695601104
21033648 29 18337379505630332569
22149856 69 16164928972263715949
23419403 2 18270390590711746132
23557571 272 18113341886203010054
238 59 17411852441090124052
25222932 49 14719607265969373811
35225 105 16955579214539984365
3524813 1 18410570686627325194
484985 159 17335358034018988255
513202 73 16483338846241250478
57527293 21 17971737016180300568
57527295 17 17841971335204447317
57527358 35 15672485471563687244
57527573 199 16898429757109194064
5845 1 12593438389359349316
6287921 2 17905045103120829508
81228 2 18041267842640752695

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
6.28
3.37
3.03
0
0.86
0
1.8
0
0
0
0
-2.11
3.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.874

> <PUBCHEM_SHAPE_VOLUME>
291.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9828429
  -OEChem-09031415243D

 80 85  0     1  0  0  0  0  0999 V2000
    3.9173   -1.4473    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879    0.0290    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -1.6819   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    0.2702   -1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593   -1.5247    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9598   -2.4581   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739   -1.8626    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1186    0.8588    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.3277   -0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8916    0.9999    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7353   -0.4178    0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8498    0.8315    0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5753    0.7358    0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0329    1.0063   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9564    2.2128   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.1149    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.4035   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.7004    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3448   -2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.6179    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.0921    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -1.8372    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.9072    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.8499    2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.2918   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    1.6736    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.7453    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.3989   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3587    1.0504    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -1.0157   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    0.4627    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.6397   -0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7080   -0.9842    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -1.6397    0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5174   -0.9171    0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1835    1.0255   -0.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2184    0.1007   -0.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8209    1.9641   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4994    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.8753   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968    2.0390   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.3270   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    3.1400    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.1666    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.9993    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.0725   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.4395   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.5840    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.7013   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2950   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    1.1316   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.2723    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    2.0320    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    1.0576    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.9820    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.7460    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    2.0462   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.8522    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.4859    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.1459    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.8554    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.6443    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    1.6265    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    2.5254    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -1.7387   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    0.6141   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.1132    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -1.7309   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    1.0268    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -1.2063   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -2.3030    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041   -0.4138    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968    1.6501   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8159   -0.4258   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093   -1.8782   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277    1.3971   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5420    2.6426   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    2.5676   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1757   -1.3648    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6759    1.3871    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 59  1  0  0  0  0
  2 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  6 75  1  0  0  0  0
  7 35  1  0  0  0  0
  7 79  1  0  0  0  0
  8 37  1  0  0  0  0
  8 80  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  1  0  0  0  0
 32 70  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9828429

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
77
58
80
68
62
60
50
72
67
74
45
5
71
38
30
56
85
12
88
15
7
84
49
66
78
33
39
53
16
14
81
86
42
63
79
54
73
76
55
11
46
83
35
61
59
3
64
32
69
29
51
87
41
22
75
28
70
57
9
44
48
24
23
34
8
19
18
31
65
2
43
10
17
27
52
40
91
37
90
21
20
82
89
25
4
47
13
6
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
13 0.14
14 0.14
2 -0.56
20 -0.28
22 0.14
25 -0.14
27 -0.29
28 0.42
29 -0.15
3 -0.23
30 -0.07
31 -0.14
32 0.56
33 0.71
34 0.28
35 0.28
36 0.28
37 0.28
4 -0.56
5 -0.57
59 0.4
6 -0.68
65 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
75 0.4
79 0.4
8 -0.68
80 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
5 9 10 14 17 19 rings
6 11 12 13 18 20 22 rings
6 13 20 23 26 27 28 rings
6 3 25 29 30 31 33 rings
6 4 32 34 35 36 37 rings
6 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0095F84D00000001

> <PUBCHEM_MMFF94_ENERGY>
132.0136

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9727633899412943613
10100884 174 11598846590199350253
10299344 5 14692573225868483037
106641 1 12247673877367733132
10883706 142 16443068288318498569
11135926 11 18202001011115735903
11408170 108 17489032544766360158
11828532 37 18262809587082304754
12013929 94 10591747810455631637
12082328 90 17821728343349157255
12202916 173 18273496771580574614
12643181 29 17847057805466160647
12741549 16 17203324495359184440
13008946 282 16056306349927367808
13811026 1 18341615901792418542
13914758 101 17603585214438070780
14118638 360 17203336558998781262
14294032 229 17751072518804416101
15131766 46 16301507424662385548
15183329 4 18342174467180251405
15439362 3 17899422175710090892
15461852 350 17675927594608731013
15510794 2 18272369798263859623
1577012 14 16515675624969089869
15840311 113 17822013142957746004
18603816 31 16486680460052414509
18608769 82 18410856585863306575
19841028 212 18041837299713130794
20105231 36 18261398906050516659
21130935 74 17702673138552721958
21267235 1 18412829096400966976
21781051 124 18114752632467423739
21792961 116 18410291407497091833
22149856 69 15984840203034887722
22224240 67 12031790266633037948
23559900 14 18268988855199841688
23569917 315 18410864235623177602
24893992 56 18113339738745833243
249057 3 17846215587547539542
3092352 35 16660364784079342219
335352 9 18408046217558856604
335507 130 16988847185681190809
3633792 109 18187927244867757298
4093350 32 14490462072055626488
4169191 19 11530752709449858455
4353968 344 18337670798622518372
439807 62 18344148081244711120
45266715 3 18113903711382142834
474113 269 18115020798374406650
484989 97 18338240487052709555
5219985 9 16415479350421773929
5283156 175 18413392021027455646
58083652 198 16559027220921021905
58902169 19 17458912638180822839
6081469 158 18335700521235840860
6086070 43 14779560014220949988
6126387 218 16128658522992577249
6691757 9 13767935602908427793
9663363 56 16702299040243591041
9962374 69 16988550347232111109

> <PUBCHEM_SHAPE_MULTIPOLES>
735.07
29.91
2.1
1.43
12.96
0.08
-0.14
6.96
-3.79
1.03
0.05
0.4
-0.3
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1588.071

> <PUBCHEM_SHAPE_VOLUME>
398.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9777579
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    0.9119   -0.8170   -1.9273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    3.4099    0.5624 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.9888    2.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    0.1426   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.5245    2.2923 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.2849    2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.6313    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904   -2.5047   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    1.9342   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.9765    0.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.3389   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -1.1278   -0.9169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    1.6334   -0.7381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    3.8593   -0.9926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -1.8238   -0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3681   -2.0208    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3271   -1.2731    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.1921    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.0797   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.3741   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.9201   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    0.4119    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -1.2201    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.4797   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.9764   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    0.7724   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.7713    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703   -0.1695   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    2.9202   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -3.1328   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -2.7348   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -3.0718    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.4294   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.2341   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.9330   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    1.7876   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.3001    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    1.4917    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -1.0219   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283    0.3477   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -0.5042   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    3.6128   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    4.8443   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -4.2075   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -2.7513   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -2.9668   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 35  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 29  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
9777579

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
27
48
36
39
3
9
19
32
24
46
50
29
45
44
16
43
21
8
25
18
40
33
22
49
38
14
42
23
41
20
11
26
17
35
5
7
2
47
10
13
30
15
12
28
34
37
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.45
10 -0.39
11 -0.65
12 -0.51
13 -0.57
14 -0.88
15 0.44
16 0.28
17 0.58
18 -0.14
19 -0.28
2 -0.08
20 0.37
21 0.42
22 1.05
23 0.63
24 0.54
25 0.14
26 0.66
27 -0.11
28 0.06
29 0.46
3 -0.57
30 0.28
35 0.37
38 0.15
4 -0.43
42 0.4
43 0.4
5 -0.9
6 -0.9
7 -0.57
8 -0.22
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 12 acceptor
1 14 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 13 14 29 cation
3 5 6 22 anion
4 10 15 16 17 rings
5 2 13 25 27 29 rings
6 1 10 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
009531AB00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9731

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.29

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18200583706119782729
10670039 82 18409166627553489716
10906281 52 16227199040481702462
11007060 377 14925365242400645790
11135926 11 16844747347602433678
12788726 201 18335410301927813715
13690498 29 17988641951860424927
13782708 43 17560520719807166366
13965767 371 17095808707064033847
14294032 229 18411985742014742569
14347329 18 18411419479908716144
15183329 4 18408328783357260942
15238133 3 18335689530345894128
15961568 22 17981591973318265441
17780758 139 8214145136078865135
17913733 40 15357697509473047864
21033650 10 18411704287695490115
21424621 283 17968666020902690952
21756936 100 17895486876862687467
22393880 68 18060415815620491559
235170 7 17489580186785775031
23557571 272 18272373096577300927
249057 25 17968916657101515882
2838139 119 18334583472882107524
341906 21 18410001126988170025
392239 28 14562541699207074180
397830 11 9078823023651071398
46194498 28 17631730611622364516
6608658 132 18260257577665760613
7808743 9 18334860485092541101
7970288 3 11167356411088266821

> <PUBCHEM_SHAPE_MULTIPOLES>
559.09
16.19
3.44
2.21
15.99
1.68
1.14
7.71
-9.93
-8.41
-0.99
2
-0.35
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.951

> <PUBCHEM_SHAPE_VOLUME>
321.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9553856
  -OEChem-09031415243D

 39 41  0     1  0  0  0  0  0999 V2000
    2.3771   -2.6731    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    2.9811   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -4.0585   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.6421    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6951    1.8157   -0.0985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0510    2.5210    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.6278   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.7532    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.6606   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    1.7070    0.3259 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.8229   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.2412    0.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    1.0241   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    1.1147    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.6561    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.5398   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    2.6283    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.9373    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.6760    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.4082   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.0514   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.3419   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    0.6788   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0379    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.1692   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.3431   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.5430   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7143   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.9280    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6350    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4360    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.2354    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    2.8306   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    3.0575   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.1491    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.9855    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.0264    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.9191   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -0.5538   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9553856

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
37
36
46
15
19
16
23
49
6
35
22
42
38
11
21
3
45
34
47
14
10
30
2
33
9
13
27
31
18
29
20
17
25
43
40
8
48
7
41
32
28
39
5
24
12
44
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.96
11 0.27
12 0.28
13 0.27
14 0.27
15 0.3
16 0.28
17 0.28
18 0.78
19 0.47
2 -0.56
20 0.05
21 -0.15
22 -0.15
23 0.22
3 -0.57
37 0.06
38 0.15
39 0.15
4 -0.28
5 -0.52
6 -0.52
7 -0.81
8 -0.3
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 9 acceptor
5 1 8 12 15 18 rings
5 4 20 21 22 23 rings
6 2 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091C7C000000001

> <PUBCHEM_MMFF94_ENERGY>
49.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.918

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17988652878568098372
10937287 8 18338233877203685014
12390115 104 18266189489841863802
12633257 1 15864352505684402326
13103583 49 11026060340349209654
13878862 14 18044915919010818613
13955234 65 18115867408298531106
1420 369 9367356933161592396
14251764 75 18335145344524774948
14347332 77 9079110056272946163
14429114 114 18341608235181655297
14528608 73 18413666924503795471
14774955 27 18334007302697511127
14790565 3 18411982472606146657
14840074 17 17749393705907715252
14848178 5 8790888449700777641
14848178 96 18409164437362787592
14849402 71 18260828151576808002
15142526 21 18260546744691813899
15188451 53 11891330989274265777
15342168 16 18408321077568805535
1768 23 17487356858621993585
17810953 82 18335137592388101156
193927 3 11311788309956765462
19427546 62 18336264557410410195
19784866 34 18410571816298715154
20567600 9 18339651048807095452
21033648 144 18113609110288542983
21774942 28 17847064359670942672
23559900 14 18198617735831799307
245318 6 17823713042640377700
270888 7 18336827601863336644
2748736 6 18263917899119942460
2838139 119 18200307861745080436
312425 54 12468620725583668397
3472631 163 18272370862962029861
34797466 226 15553865776977931339
38570 142 18339095825362566462
394222 165 18261382352376217690
44062 13 10951507980524793803
474 4 18333167271366084842
5104073 3 18113333115748254531
543368 44 18341610451911592413
59682541 52 17489321776147610484
6034566 193 18189915277280334901
633830 44 18341890783820653134
7808743 9 18046906250132472300
7970288 3 9583254828742314780
960060 61 13326855564999877656

> <PUBCHEM_SHAPE_MULTIPOLES>
418.19
14.82
3.84
1.12
11.88
1.41
-0.16
-16.19
-1.49
-2.69
0.47
-0.66
-0.44
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.859

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7048634
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
    0.6711   -1.8433   -1.5820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.4822   -0.6962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.0798    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.0973   -0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -1.2774    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.3672    1.1310 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6039    1.1102    2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.7050   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -0.6948    0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -1.7411   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.0044    0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9690   -1.9671    0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5185   -0.6797    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.1171    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -0.1129   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -1.2161   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.7204   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -1.4105    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    1.3233    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -1.2068   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    0.2043   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    1.3802   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    0.5213   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    2.5244   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.1794   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -0.4635   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.7694    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.7992    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.8439   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -2.0546   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.8261   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5511   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.1510   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -1.9487   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.3872   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    1.4230   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    3.5484   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    2.8430   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.2605   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    0.0433   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014   -0.8749    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7048634

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
40
39
26
66
46
31
68
51
58
13
38
2
29
32
9
52
63
48
24
22
59
67
49
14
60
28
56
3
36
70
34
57
27
5
11
55
16
35
61
64
54
42
10
65
12
37
33
45
25
19
41
18
23
47
4
7
6
62
8
30
21
50
53
20
43
69
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 -0.65
11 0.44
12 0.28
13 0.58
14 -0.14
15 -0.28
16 0.37
17 0.42
18 0.57
19 1.05
2 -0.08
20 0.24
21 -0.14
22 -0.15
23 0.66
24 -0.15
25 -0.11
26 0.06
3 -0.57
31 0.37
36 0.15
37 0.15
38 0.15
4 -0.43
5 -0.57
6 -0.9
7 -0.9
8 -0.57
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 7 19 anion
4 9 11 12 13 rings
5 2 21 22 24 25 rings
6 1 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006B8DBA00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0289

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265880390616544285
10670039 82 18260260841983564125
11135926 11 17274835631242634798
11720765 8 17484511249061157719
12403259 415 18271241733081511963
12596602 18 16008745802020925897
12892183 10 13046209542921421431
13914758 101 18333733486343918782
14251751 18 10952048961799227405
14251752 14 18407759231659193438
14347329 18 18333444344128015273
14931854 50 18271237206634933613
14955137 171 11674877784514400406
15183329 4 18334576828583368614
15238133 3 18115291354805428512
15475509 8 16081376216111093206
15728490 51 11095876069523598932
17780758 139 8430320139044305439
18186145 218 18130787923100557139
18608769 82 18334864952681286387
18769570 83 17894348899840462140
21033648 29 18337948003810665744
21424621 283 17531249504388765216
21756936 100 17240767302363193595
21792961 116 18342465824133333922
21859007 373 18341597236302803032
22224240 67 12396302581892015692
22393880 68 17917137394901630559
23557571 272 18262806276180081723
23559900 14 17345750931847054290
2838139 119 18334575758688191069
3009799 131 17846495937696505418
38570 142 17312823762329366744
392239 28 13695880224714226829
4098825 35 18411702063008146615
46194498 28 18059854025967285927
5969126 39 15410616947776540312
59755656 520 16588025718579195746
7471813 234 15267066968828210506
7808743 9 18113336410341097717

> <PUBCHEM_SHAPE_MULTIPOLES>
497.59
16.17
2.42
1.82
3.92
0.43
0.9
8.87
-8.72
-1.89
-0.15
0.72
0.17
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.833

> <PUBCHEM_SHAPE_VOLUME>
285.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7015679
  -OEChem-09031415243D

 34 36  0     1  0  0  0  0  0999 V2000
    4.2301    1.1277    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.1030   -0.0154 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6293   -1.4513   -0.2997 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6974    0.9287   -0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4416   -0.3363    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3998    2.0016    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.4578   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.4788    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.9566   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    1.2054   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -0.7605    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    1.1767    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.8314   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -1.6610   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.4602    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.9431    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.3991    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.9958    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.0663    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    1.4981    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    2.1083   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    2.0491   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.3455   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    1.4623   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.8933    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.7464    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.3448    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.2604    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.0620    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.5077   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.0459   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.7439   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.4909    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.4815    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 34  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7015679

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
11 0.27
12 -0.15
13 0.37
14 -0.15
15 0.08
16 -0.15
2 -0.81
28 0.15
3 -0.84
32 0.15
33 0.15
34 0.45
4 0.14
5 0.64
7 -0.14
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
5 2 4 5 6 8 rings
5 3 4 5 7 9 rings
6 7 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006B0CFF00000001

> <PUBCHEM_MMFF94_ENERGY>
73.9248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359647976516272
10967382 1 18411701014692760442
11132069 177 18337949099217210602
11806522 49 18339078298086496711
12251169 10 18337109068028150872
12382932 28 18340488970940398634
12403814 3 17895185640699457604
13024252 1 14490464279526241789
13140716 1 18050850223377619640
13380535 21 18411706495588157206
13380535 76 18413386553370953758
14144814 61 18411419484045076832
14325111 11 18340487772575977112
14787075 74 18059008518404948569
15196674 1 18411702058317033434
15219456 202 18262795164223630028
15309172 13 18339083691895208819
15536298 74 18271810086230352774
15775835 57 18273216387087297592
16945 1 18339368568464905725
17804303 29 18267592316745336822
17844478 74 18114184103187603165
18175812 5 18261678056352069781
18186145 218 18198909119339486844
19010151 120 17240486931135256773
193761 8 17691125263481920145
200 152 18200578246973607029
20510252 161 18272937102549312921
20525323 117 18341038714080368166
20871998 184 18200879598721658647
21501502 16 18339643334750198866
2334 1 18339360760283024308
23388829 49 17689434214445673390
23402539 116 18272080643437140047
23419403 2 17043124795475129708
23463225 33 18335703814758221440
23559900 14 18199749133813258302
2748010 2 18264770952274608646
43471831 8 18335702685203402595
5104073 3 18411420570502920536
69090 78 18341327863958077283
7364860 26 17838339575357448063
7471813 234 17051039097827328815
81228 2 18191018100412305218

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
5.51
2.31
0.91
1.63
1.04
0.37
-0.79
-1.46
-0.48
-0.02
-0.3
-0.31
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.934

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6926388
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
   -4.6547   -0.1861    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.5213    1.7615 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7181    1.2639    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.5633   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.3695   -0.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5483    0.3541   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.9278    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.5195   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -1.8241    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.0066    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.1064   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    1.4330   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.0931    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -0.0099    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.2507   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.5682    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.9633    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -1.3255   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.5054   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -2.6779    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -3.0008    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.1256   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.1051   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5516   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.4270   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -2.0725    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    2.1343   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.6408    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    1.3598   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.7264    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6926388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
3
11
10
5
9
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.91
17 0.28
19 0.15
2 -0.9
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.9
4 -0.14
5 0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
6 4 6 7 8 9 10 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0069B03400000001

> <PUBCHEM_MMFF94_ENERGY>
57.8191

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408044022086880111
11401426 45 18408319991369100549
11543360 7 16128647578840673039
12236239 1 17385444340970500564
12251169 10 17821443582189455180
12403259 415 18335697192071859508
12403814 3 17095519613205736831
12670546 56 14779541275563058549
12969540 114 18130210589559884149
13140716 1 18189901009641336977
13214271 11 18409729599472442199
13533116 47 14851883625727288209
13538477 17 17459195238802779114
13583140 156 16226311699230623845
13760787 19 16443638985580753098
15196674 1 18408886200976092927
15375358 24 18260550005041145123
15536298 74 18339364050354872527
16945 1 18335140920555134991
17834072 33 16702294676978863325
17846911 113 18408600374669769905
1813 80 16443898338188620754
18186145 218 18060144214994828690
19784866 240 14620250589625514364
20510252 161 18341613676862449593
20645477 70 16845301501404355686
22854114 59 18413108355406511945
23402539 116 18410003373256169815
23557571 272 17916024740346880975
23559900 14 18341619217907954950
2748010 2 18117842088400557479
29717793 49 11169921606607466611
34934 24 18409722950989551583
350125 39 18191307070259648822
4047638 21 18060139834154644974
4072396 5 18041266691436439179
42 15 13839983305039826547
4340502 62 16226054366840038897
449060 62 18336832996146880167
474 4 17988921218917827728
495365 180 17774997973502383566
4990 188 17775292629232280254
5104073 3 18190465965787396545
5374978 207 18260263027594182464
537710 114 18261399935713350773
53812653 166 18413666920029480098
6333272 397 18409165532574270800
633830 44 18059856129889603861
69090 78 17989202663834957527
7364860 26 18197495126043744862
77492 1 17240762921559906918

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.14
1.62
1.03
4.14
0.51
-0.05
-3.59
0.68
0.15
0.06
-1.36
-0.18
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.944

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6921821
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.2546    2.3822    0.6594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -2.4042   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    1.8298    1.2747 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7861    2.5691   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.4816   -0.7715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.1936   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -0.4601   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.6454    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.1771    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.2400   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.4208   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.1588   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.4602    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4942   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    1.6907    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.6274    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.7263   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    1.5171    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    0.1633   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    1.2852    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3430    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.2506   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.2050   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    1.2294   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2837   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.0085   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -3.3767    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -2.7511    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.8989    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.8506    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -1.5919   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    2.3873    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -0.0299   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6921821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
19
6
18
20
2
10
8
15
9
16
14
12
4
3
7
11
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.07
11 0.57
12 0.26
13 0.18
14 0.09
15 0.91
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.9
5 0.05
6 -0.24
7 -0.33
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 15 anion
5 5 6 7 8 9 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00699E5D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8886

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18060420179750415145
11640471 11 18408881853994312479
11769659 78 8862952671073664526
12173636 292 18129653231131824654
122479 349 18336833086330397066
12390115 104 17388835359775276716
12403259 327 14056720157977691957
12491281 212 18339926034278080366
12633257 1 17677873808243507232
12788726 201 17248389301350401998
13149001 5 13901328451878015982
13583140 156 17534337843641010417
13965767 371 18190463749268059101
1420 369 7925907088989176169
14251764 38 17839451525553970432
14739800 52 17985521550945905552
14787075 74 17973441302311567275
15209294 21 18261946449116859588
15342168 16 17822295742266146884
15475509 84 17393311123044680056
15534591 1 18338796826835255558
15775835 57 18409450267103825637
15848702 105 18272087235758226323
1813 80 17831569886967017410
18186145 218 18260828189819835990
193927 3 9871462153767197053
20715895 44 17543904612821635621
21503847 285 18337677408234106844
21524375 3 18409448085540254506
21756936 100 18189066450546405060
21864079 5 18271244920089832357
22079108 93 18114188566133384179
23227448 37 18058443386370939333
23557571 272 17914623996945535110
23559900 14 17631174086818835782
2838139 119 17916296311767602904
3472631 163 18201440234220658805
394222 165 18335979770739166619
4340502 62 17749110006839201027
44154327 71 18342458084707631849
474 4 18259983816376583396
5104073 3 18187646873581623819
633830 44 18408604755652709958
7097593 13 17538556609427188051
7808743 9 18272647982567751321
9981440 41 18051403269901250312

> <PUBCHEM_SHAPE_MULTIPOLES>
390.87
8.83
2.66
1.52
5.19
0.35
-0.01
7.94
-0.88
-0.89
-0.66
-0.51
-0.54
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.449

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6914017
  -OEChem-09031415243D

 46 50  0     1  0  0  0  0  0999 V2000
    2.3920    3.2737   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -2.1350   -0.1839 N   0  3  1  0  0  0  0  0  0  0  0  0
   -1.4280    1.7288   -0.7793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.2518    0.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7606   -0.4854   -0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580   -1.3204   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -2.5849   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.3541    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    0.5821    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005   -1.3687   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    0.9808   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.2428    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.2608   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    1.4201   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -3.3357    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    1.0655   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.0892    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.0666   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    2.8256   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.5319   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -0.6120    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    0.6821    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    1.0168    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -1.9418    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -0.7721   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.5934   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.3482   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -3.0034   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.9537    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.2352    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.2494    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.9365   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -2.1246   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -4.0054   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -2.9824    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -3.8491    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.7333   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -2.0992    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.7074   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    3.4668   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.5291   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -1.2535    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.0235    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    1.0558    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.9888    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.8228    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
6914017

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.64
11 -0.04
12 -0.14
13 -0.28
14 -0.12
15 0.5
16 0.1
17 -0.15
18 -0.29
19 0.5
2 -1.01
20 -0.15
21 -0.15
22 -0.15
23 0.14
3 -0.6
37 0.4
38 0.15
39 0.15
4 0.5
40 0.06
41 0.15
42 0.15
43 0.15
5 0.28
7 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 23 hydrophobe
1 3 cation
1 3 donor
5 2 4 5 6 7 rings
5 3 5 11 12 16 rings
6 12 16 17 20 21 22 rings
6 2 4 8 9 10 13 rings
6 4 5 8 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00697FE100000001

> <PUBCHEM_MMFF94_ENERGY>
95.094

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18270956946859147560
10863032 1 18263928726341624519
10948715 1 18340488983930606944
10967382 1 18338234860333886324
1100329 8 18340484599022452288
11578080 2 16299774335879602583
12011746 2 18336265661147725535
12035758 1 18410571834027159248
12422481 6 18124854808328641314
12592029 89 18410299111724279482
12633257 1 18187364320568141137
12788726 201 16027626980412349324
13140716 1 18265895945959253945
13583140 156 17459724047559946216
14223421 5 18334299786213374001
14787075 74 17967541185313865666
14790565 3 18337118955228288188
14955137 171 18410296913012402984
15219456 202 18338801100686105823
15309172 13 18272368672338687423
1601671 61 18410577245158580224
16945 1 18336255795381064503
1813 80 15694923038132968166
19591789 44 18337674246832124470
20028762 73 18126850619233128775
20739085 24 18054244140910572241
20905425 154 18120656820977004934
21033648 29 17845637205645197193
21501502 16 17980475990727720700
22182313 1 18268424638383470660
23227448 37 18269837691124163846
2334 1 17978224190386404356
23402539 116 18341321254562311670
23419403 2 17463955879280184086
23558518 356 17980468285335007886
23559900 14 17898015633342797647
2748010 2 18124301719139622052
3060560 45 18272368637857844438
34934 24 18337102372242604213
350125 39 18197780114160609731
474 4 18411701019114516785
5104073 3 18191874431481840761
6138700 20 18337959983308215710
7364860 26 18411143536860321397
81228 2 17405686560132688051
9709674 26 18335707122547905147
9999458 23 18409172137933025727

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
7.32
3.06
1.13
3.09
0.09
-0.01
-2.3
1.83
-1.81
-0.46
-0.03
0.41
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.875

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6714009
  -OEChem-09031415243D

 62 64  0     1  0  0  0  0  0999 V2000
    1.9037    2.8172    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -2.6275   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.2948    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    2.2010   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811    2.9104    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.8583   -0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.0246   -0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.0048   -0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1604    1.1235    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1865   -0.7042   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.8622    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.0442    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.3821   -1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4931    0.1478    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.7824   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.4516   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    1.4640   -0.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4576    2.0669   -2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.7585   -0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1474    0.2510   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    2.3617    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.5534    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -2.0160    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -2.4411    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -2.9124    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.7308    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -3.7941    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -4.2653   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    2.4732   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -4.7062    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    0.4059   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    2.1049   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.2475   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.7718   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.6232    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784   -1.3756    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    2.0341    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.6042    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.2653   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.7316    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -0.3269    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.3825   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    3.0338    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.8521   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.6714   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    3.1596   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -3.3504   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    2.2747   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -0.2059   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    0.1230   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.4644    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -0.1305    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.7380    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.5775    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    3.8088    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    2.2404    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -4.1373    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -4.9751   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028    2.8656    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    2.9421   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.3997   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -5.7596   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 47  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 30  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6714009

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
40
34
52
50
31
69
61
29
21
2
37
57
45
67
30
55
39
80
74
54
64
25
15
5
71
46
44
10
27
41
72
62
70
53
14
77
51
12
28
42
48
16
17
38
56
4
43
65
47
58
49
11
26
78
66
36
32
60
13
20
3
75
24
18
63
68
35
22
7
6
23
76
8
33
79
73
9
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
13 0.36
15 0.57
16 0.66
17 0.33
19 0.33
2 -0.65
21 0.66
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.15
3 -0.57
30 -0.15
4 -0.43
43 0.36
47 0.5
5 -0.57
53 0.15
54 0.15
57 0.15
58 0.15
6 -0.66
62 0.15
7 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 16 anion
5 6 8 9 10 13 rings
5 8 9 11 12 14 rings
6 23 24 25 27 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0066729900000001

> <PUBCHEM_MMFF94_ENERGY>
66.0727

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18261126187319970524
11513181 2 18129661898982990015
12107183 9 18118674432063037562
12788726 201 18047202013768862691
13004483 165 18052256486297640327
13140716 1 17977105987235704954
1361 2 18193561069587076729
13692114 37 18271233954990970175
13726171 33 18192452929275791804
138480 1 16752408986574859751
14081887 123 18412543240842561274
14178342 30 18409448089856067516
14790565 3 18122351177255055973
14866123 147 18410013265167395027
19141452 34 18334576823909015541
19301679 30 18047759483998688219
19930381 70 17472425353034896943
21033648 29 18266171725989788837
23558518 356 18116719710367059605
23559900 14 18342182142039331580
244849 19 17632024083212879702
3052486 1 18187367653526091798
3383291 50 18412262840166805123
338550 245 18188503461954186941
4073 2 18342173371842278224
4340502 62 18270677554593792520
508706 21 18412828005548053502
5104073 3 18339632430456489072
5385378 56 17834120745585657449
563151 97 17246415656762678421
57527293 21 17967801770329998832
6443956 14 17760370285654894031
653340 110 18340204184459643074
9777508 108 18412262830743180067

> <PUBCHEM_SHAPE_MULTIPOLES>
578.08
12.29
5.44
1.36
1.72
4.73
0.1
-3.03
-3.28
-10.29
-0.23
1.58
-0.54
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1208.446

> <PUBCHEM_SHAPE_VOLUME>
327.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6714003
  -OEChem-09031415243D

 58 62  0     1  0  0  0  0  0999 V2000
   -3.2484    3.6808   -0.1341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.1434    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.4233    1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.3535   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.7419    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -0.4480   -0.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1180   -0.4011   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2820   -1.5578    0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8267   -0.4031   -0.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0178    0.8718   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4258    0.8145   -0.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8171   -1.4148    0.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1763   -2.7418    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.7149   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.6171   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.0032   -0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9325    2.0069   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    0.9106    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    1.4901   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.6414   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.0831   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.6417   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -0.3266    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    2.1191   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    0.9307    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.8424   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -2.3120   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.2710    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    0.0656    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.2489    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.5164    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.9513    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.6706   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -1.2627   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -3.3681    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -3.3012   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.9774   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -2.5443    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.5532    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.5546   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    2.9359   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.2174   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.6520   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    2.1178    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.6476   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -0.5083   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.0770   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    3.0143   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.5695   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.7347   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    0.1645   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    1.8314    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -2.5001    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -2.8496   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -2.6992   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -0.9961    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.6548    3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.3987    3.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6714003

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.14
11 0.14
12 -0.1
13 -0.2
16 0.34
18 -0.14
2 -0.43
21 -0.29
23 0.56
24 0.14
25 -0.14
26 0.45
27 0.06
28 0.66
29 0.06
3 -0.57
31 0.1
34 0.1
35 0.1
36 0.1
4 -0.57
48 0.15
5 -0.57
52 0.15
6 0.23
8 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 9 10 16 17 19 rings
6 6 7 11 18 21 24 rings
6 7 9 10 11 14 15 rings
7 6 8 12 13 18 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0066729300000001

> <PUBCHEM_MMFF94_ENERGY>
131.3607

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18267856199620360482
11135609 201 17413572185241161184
11370993 144 17346884433508309055
11545043 162 18272650100387255874
11595378 159 18187354407535786192
12107183 9 17685212781347857082
12403259 415 18060136514308598376
12422481 6 18341060627256635481
12553582 1 18334010596815887021
12596602 18 17748820826469699792
12633257 1 18339640148053406865
12788726 201 18260558822424881409
12839892 36 18335974316035767635
13140716 1 18120087548763450658
13224815 77 18410291427948561613
13533116 47 16588020225331666760
13583140 156 17703493437960163468
13675066 3 18131067130086160622
13782708 43 17846785095911442551
14081887 123 18412543193856228089
14178342 30 18263077721606043181
14341114 176 18411146813550817350
14341114 328 18335990860534257923
15131766 46 15625075715616499169
15196674 1 18410018766445215525
15209289 33 18186809075575168571
15788980 27 17385439951466646295
17349148 13 17676209082454688043
17492 89 18408325501179625838
1813 80 17313110764992167879
20028762 73 18339360884948878839
20775438 99 11679994022930653545
21033648 144 15481804892863549864
21033648 29 17917414407407177968
21267235 1 18335718129784102951
21792934 111 18409736128381739281
22122407 14 15554181319556717403
22182313 1 18200603471189955757
23557571 272 18270972258116910181
23559900 14 18269845220059597574
23569914 2 16053180270544116257
2838139 119 13397196886412815786
3004659 81 18040437728309594623
312423 11 17895209799922308765
350125 39 18410304600550325357
392239 28 18336540620437365833
460360 51 17314774222969276074
469060 322 18336283275056916521
508706 21 18339354172019801685
5104073 3 18340765923685597696
57724786 102 16343415185505882696
6034566 193 14044885100531222993

> <PUBCHEM_SHAPE_MULTIPOLES>
575.2
12.33
2.7
1.9
0.46
1.2
1.17
-2.51
5.68
-2.6
-0.37
2.06
-0.11
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.515

> <PUBCHEM_SHAPE_VOLUME>
315

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6714002
  -OEChem-09031415243D

 71 74  0     1  0  0  0  0  0999 V2000
   -1.7394   -1.3013    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.6185   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.2561   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    1.2754   -0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -2.6329    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286   -0.2805    2.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.4689   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    2.9934    1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.1683   -1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999   -0.9418   -1.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2343   -0.4047   -1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5582    0.4451   -0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5481   -0.7132   -1.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0282    0.9769    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.8486   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.5320    0.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    0.9456    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8247   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -1.5659   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    1.1004   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.0918   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -0.2813   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.0279   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    1.9779   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.6267    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996   -0.6708    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.1346   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    1.2430    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495    0.0705    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -2.1667    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    2.2530    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -3.5595    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    2.2736    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -3.9783    3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    3.3241    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -1.5420   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    0.2260   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.2540    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    1.8167    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.3467    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -1.4689   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -2.8672   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    1.9464    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -1.6386   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.8274   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -2.2989   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -2.0917   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.9652   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.4934   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.5931   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.9661   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -0.4904   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1129   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.9696   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.6809   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    2.5146    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    3.2855   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.5517    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    0.9037    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    2.0689   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    1.7855    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -4.4385    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -3.0808    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    1.2849    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721    2.4819   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -4.4423    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -3.1070    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -4.6883    3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668    3.3136    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364    4.3265    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    3.1393    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6714002

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
3
4
5
8
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
13 0.34
16 0.28
17 0.28
2 -0.68
21 0.14
22 -0.28
23 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.57
30 0.87
31 0.66
32 0.28
33 0.06
4 -0.43
5 -0.43
56 0.15
57 0.4
58 0.15
6 -0.57
61 0.15
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 35 hydrophobe
1 6 acceptor
1 8 acceptor
5 9 10 13 15 18 rings
6 11 12 17 19 21 22 rings
6 17 22 25 26 28 29 rings
6 9 10 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0066729200000001

> <PUBCHEM_MMFF94_ENERGY>
104.65

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18259992582921858051
10319926 262 18335991921011787683
10673678 19 17059496214981828029
11443803 9 18059277783480648669
11796584 16 17386266745967699098
12403259 118 18343014540812556308
12422481 6 18411136901157130316
12633257 1 18113893862430723876
13540713 5 17460622417796209991
13692114 37 18337404781771481251
13726171 33 18043553774776246468
13782708 43 15502371206031536816
14020679 6 18334300846679880321
14556957 393 12679457612575623267
14747282 305 17313658236079309267
14950920 106 18115019822556474136
15799311 1 17385439917191544474
15840311 113 17345755166637867637
19301679 30 18046361974644776235
19438510 23 18059573534422060947
20511986 3 16415181383166077198
20715895 44 17632009767628095200
21033648 29 18131632292106040462
21792965 215 17416401185952374931
22122407 14 17417819400283057697
23559900 14 18339648845974397366
244849 19 17985014555874278655
2838139 119 17417243218037193637
3383291 50 18341887528905465799
4073 2 18411420622575400562
460360 51 17989215858338259964
484985 159 17604142727322235019
5104073 3 18188484791689328576
563151 248 17749122088550238483
57527293 21 17894633677625684308
6009941 240 18411978053274411392
9981440 41 18131068230157223911

> <PUBCHEM_SHAPE_MULTIPOLES>
673.33
15.71
3.81
2.71
1.05
1.4
-1.09
-8.24
-11.75
-8.28
-2.76
0.19
1.85
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1433.659

> <PUBCHEM_SHAPE_VOLUME>
369

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713995
  -OEChem-09031415243D

 51 55  0     1  0  0  0  0  0999 V2000
   -5.0968   -1.1231   -0.5242 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.2456    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.2967   -0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2167   -0.3647    0.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6339    0.8295   -0.2090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556    0.7062    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2883    1.0996    0.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7455   -0.6089   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5423   -1.4099    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -1.7330    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    2.1729    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -1.1455    0.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4572    2.2654   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.1903    0.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9404   -1.7750    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709    1.2784   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.7748    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.3830    0.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8064   -0.5210   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    1.0959    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.8067   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -0.2529    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.7879   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.7210    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.1577    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.5416    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -2.3791    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.9876   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.5281    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    2.9971   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.3180    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -1.6806    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    3.2167    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    2.2951   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.5665    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.7341    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.7361    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    2.2364    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.3587   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    2.6807    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    2.0648   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.5265    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.1627   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -1.5397   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -0.3806   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    1.2083   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.5568    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.0281   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.7674   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.8065   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -2.1581    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
12 -0.05
14 -0.05
16 0.09
18 0.28
2 -0.68
32 0.1
35 0.1
51 0.4
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
5 6 8 17 18 20 rings
6 3 4 5 7 11 13 rings
6 4 5 6 8 10 15 rings
7 1 3 7 9 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0066728B00000001

> <PUBCHEM_MMFF94_ENERGY>
82.7041

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339066203986307624
10366900 7 18187370925753179370
10498660 4 18408323254901037573
10616163 171 18410575050604144435
10618630 7 18408605872344200149
10967382 1 18337673112971450809
11132069 177 18409169909135214129
11471102 20 18408882974933186858
12011746 2 18408036321658924367
12107183 9 17762902065511477585
12236239 1 17917992802263331771
12403259 226 18336821992725757728
12403814 3 18131347514473506965
12596599 1 18059032664489839235
128620 24 18131069329030275222
13140716 1 18121779692684029555
13214271 11 18411416211538349615
13221675 6 18412825763632737741
13224815 77 18411697686056169701
13288520 33 18410013191767569030
13544653 18 18334862744540452041
13675066 3 18272929431763900784
13862211 1 18409725170823180843
14115302 16 17676778650994891030
14178342 30 18122054317752639504
14223421 5 18337391513435277407
14252887 29 18060426802394507830
14341114 176 18335144193578463066
14787075 74 18340206409342295241
14790565 3 18048607215457999924
15196674 1 18410292510190811721
15375358 24 18335139825459702979
15536298 74 18342460347954631304
15788980 27 18334857216479757171
15848702 151 18060427910638670575
16945 1 18194407688443786472
17349148 13 17894629236360396490
17357779 13 18262221305675763029
17492 89 18265892462963115530
1813 80 17312823792283504669
18186145 218 18040428893624955580
19141452 34 18060421343728756983
19591789 44 18410854399403355451
200 152 18343578569003176675
20028762 73 18272926150341231206
20261772 1 18131066060576149846
20510252 161 18271528606758553025
20645477 70 18272089387674212590
21267235 1 18409738360931380523
21421861 104 17897159126526802690
21682296 61 17915750777711375342
22854114 59 18410294726636393235
23402539 116 18412256238221757271
23557571 272 18343025458503364868
23559900 14 18267581299953775490
26918003 58 18113896082664811891
2748010 2 18411132545653889100
2871803 45 18333728017979879082
3286 77 18259702289955054902
335352 9 18337110068929831725
34797466 226 16199877296378670513
34934 24 18410006607682905161
350125 39 18409449185521575592
4214541 1 18409448051154220425
465052 167 18269844271483981823
5104073 3 18411136922225512648
5283173 99 18042108891938048309
59755656 215 18334580092806746286
69090 78 18131068250993724471
7097593 13 17393594792744404771
9709674 26 18410580556557311843

> <PUBCHEM_SHAPE_MULTIPOLES>
430.15
9.79
2.14
1
0.45
0.63
0.36
-1.85
-0.63
-0.12
-0.09
0.09
-0.25
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.469

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713984
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.0787    3.0149    0.0972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.3249   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.4179   -0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.1084    1.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -1.4525   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.2585   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -0.5586   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.2539    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.4083   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.3520   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    2.1353    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.6226   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.1638    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.6610    0.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1100   -2.0606   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.2756    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -2.2823    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.5095   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.6162   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.4180    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.8352   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -1.2052   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -1.2064   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.7024    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.8912    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    1.3801   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.9270   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.2369   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    2.7888   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    2.7713    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.4539   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254   -0.4898   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.8458    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    0.3754    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.2176    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -2.3068   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -2.7494   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.4188    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -1.4624    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -2.1957    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -3.3006    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.4887   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.3876   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.0579    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713984

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
76
180
105
81
10
191
123
211
197
70
69
137
196
132
29
163
183
160
139
128
177
120
20
181
187
142
112
34
154
199
204
106
77
73
101
21
198
36
43
186
52
168
200
178
118
1
68
176
57
156
210
26
192
32
108
161
97
17
170
166
18
63
209
143
203
103
84
22
104
87
195
113
23
114
37
93
189
100
102
122
25
6
212
190
174
55
67
3
141
152
151
38
205
98
169
148
134
31
171
13
91
27
49
58
54
165
185
158
155
51
107
46
7
56
95
153
184
41
96
194
182
116
172
8
92
109
94
45
40
47
11
33
59
150
124
12
202
48
35
42
136
138
144
201
50
90
86
179
175
121
208
66
193
110
75
111
173
78
85
117
71
83
30
99
74
133
129
119
130
149
131
80
79
115
164
145
65
125
4
24
60
162
188
44
127
206
19
207
157
9
15
61
5
159
89
39
126
147
146
28
135
64
16
62
140
88
167
53
72
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.38
10 0.3
11 0.3
14 0.31
18 0.5
19 0.33
2 -0.66
20 0.6
3 -0.73
4 -0.7
42 0.37
43 0.06
44 0.06
5 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 5 acceptor
3 4 5 20 cation
5 4 5 14 19 20 rings
6 2 6 7 8 10 11 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0066728000000002

> <PUBCHEM_MMFF94_ENERGY>
41.4114

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10231489484198768947
10803635 8 16660353775746170907
11046707 91 18187081750021263573
11370993 144 17345204306784593599
11796584 16 17968089815809626283
12363563 72 18335426811216934337
12507557 5 14764342747960134683
12596602 18 16702016508800286874
12633257 1 17131838706895490571
12969540 114 13407082513326197352
13103583 49 18059870458185210219
13544653 18 18410011052388727941
13740256 8 18409450301759028092
13911882 115 18202289070066366630
14123255 352 10663822961876428739
14251758 9 11671792533522443556
14251764 38 9366756595476330450
14341114 176 18273217465192797120
14787075 74 18408323315573749272
14790565 3 17402889424153978700
14848178 5 18113050537007016242
15099037 37 18341894052295721541
15183329 4 9151181952330488584
15209294 21 13686296850842953736
15352361 1 18410291436675769451
15537594 2 17894916187415421123
15880784 105 17989202672277231427
1601671 61 10807935964294180282
17349148 13 17603313639266116162
17780758 139 18059860549764145699
17844677 252 18201439147509406712
17870717 6 17530678823525872623
17959699 21 8358259263292244518
18785283 64 18198049486526830936
18927931 339 18411423890744956191
193927 3 18187652422199379947
200 152 15213021522905608324
20028762 73 18059569260461175319
20261772 1 17846490461328444894
20281389 69 10952044555316054686
20645477 56 9295282880714281093
21054139 6 17748826302901168338
21673915 165 18411697669098444310
221490 88 18410011061221495944
22393880 68 12396305888895722328
231179 274 10375871879111209860
23402539 116 18259702285296051659
23402655 69 12179831797651256767
23559900 14 18334284396839663445
27216 239 11743845781201043871
2838139 119 9007057946476024386
3737641 26 18269563740983676018
5104073 3 18272087209988832281
5283173 99 7853566916341827726
59755656 520 18121210979692495589
633830 44 10882216753726769201
7495541 125 18412541025145793280
7970288 3 18264490757737190275

> <PUBCHEM_SHAPE_MULTIPOLES>
395.52
12.41
2.56
1.24
8.23
0.95
0.11
-8.48
1.91
-2.12
0.12
-0.87
-0.27
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.051

> <PUBCHEM_SHAPE_VOLUME>
230.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713978
  -OEChem-09031415243D

 64 67  0     1  0  0  0  0  0999 V2000
   -5.1983    1.0102    2.6493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.1254    0.3368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -1.0608    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1216    1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    1.4389   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -1.2309   -0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -2.1877    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    0.8657    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2763    0.2348   -1.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1948    0.6786   -1.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8528    0.2580    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167    0.2791   -0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1236    0.5066   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.4059    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.2183   -1.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    0.7343    1.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3961    0.5926    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9435    0.0607   -2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.4174    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3757   -2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.0313   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.9568    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.1490   -2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    2.1055    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    0.0374    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -0.9233   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    0.9988    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -0.8519    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -1.6989   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -1.3842    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -3.0889    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253   -3.8626    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.8596   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.7656   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.5403   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.1504   -3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.6785    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.8792    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.8002   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.2002    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.4374   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.0282   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.7838   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    2.8421    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.8741   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    1.4467   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.1410   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    0.8093   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    2.1913   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.1419   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    2.5781    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    2.2840    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    2.6565   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.4114    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.2156    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -1.3523   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.9033    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.1140    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.1944    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.6256    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -3.0010    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -3.9717   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -4.8626    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -3.3498    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 55  1  0  0  0  0
  5 22  2  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713978

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
6
4
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
11 0.34
12 0.34
16 0.28
17 0.28
2 -0.34
20 0.14
21 -0.28
22 0.45
25 -0.29
26 -0.14
27 0.35
28 -0.14
29 0.66
3 -0.43
30 0.54
31 0.06
4 -0.68
5 -0.57
54 0.15
55 0.4
56 0.15
59 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 32 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 13 15 rings
6 10 11 17 18 20 21 rings
6 17 21 25 26 28 30 rings
6 8 9 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0066727A00000005

> <PUBCHEM_MMFF94_ENERGY>
117.1861

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17917444098173222863
10928967 22 17894346687695136050
11405975 8 18201444670330655160
11578080 2 17971495115565466248
11763715 3 18115604749499450973
11796584 16 18336261246074611702
12236239 1 17749117659758863261
12422481 6 18114480980392181203
12633046 712 18340479045387002533
12633257 1 18342746190955397361
13224815 77 18261387866770774940
13583140 156 18131062706174926100
13782708 43 18335134319190803818
14251751 18 18408037412475518626
14739800 52 11095878234150803870
14856354 85 18412834563941690734
14950920 106 18272934942069824331
15131766 46 17973744737541205565
15484559 13 12624501534480775326
15788980 27 18113336384244343448
15799311 1 18335996297704943954
17349148 13 17676493826180858552
1813 80 18201722825925815452
20775438 99 16883007293794759178
21033648 29 16343434933617536795
21267235 1 15719692973459031577
21421861 104 17272855308354550590
221357 26 15791738481595956692
22393880 68 17821996606436831046
23559900 14 18335688464640401832
23569914 152 15796745580108419215
23569914 2 8983413481582139974
392239 28 15123498208378213090
460360 51 16056337045594069376
463206 1 17821730563256737282
484985 159 18411981373796275435
5104073 3 18131354137081027912
563151 248 18265072322394962251
57527293 21 18270974521628166701
6009941 240 18201998776909347928
70251023 43 17387416959589010909
9981440 41 16558199194503014515

> <PUBCHEM_SHAPE_MULTIPOLES>
623.79
12.8
2.55
2.38
5.78
2.39
0.22
7.33
-2.8
-2.99
-0.32
-0.92
-1
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1339.502

> <PUBCHEM_SHAPE_VOLUME>
348.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713977
  -OEChem-09031415243D

 73 76  0     1  0  0  0  0  0999 V2000
   -3.1732    2.5911    0.9818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.0806    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.2244   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1930   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -0.9667   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.8020    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1138   -1.1530    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -3.1393    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    0.2562   -0.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7187    1.2842   -0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1400    0.8070   -0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4550   -0.5171   -0.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6362    1.0860   -0.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2069    2.5806   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.0039   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    2.5094   -1.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3150   -1.5785   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9220   -1.0460   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    1.9015   -0.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4656   -0.0974   -2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.3721   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949    0.1155   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.5432   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    3.6595   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.5677   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -2.2135    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155    0.0756    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.8380   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -2.2576    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    1.4639    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -1.1165    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.4043    2.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.7999    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -2.1822   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -2.1552    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -3.4683    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    1.4447    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    0.5808   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.2414    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    3.4614   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    2.6330   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.7730    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -1.7861   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    2.6332   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.3615    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    2.7465   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -0.3885   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.9329   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    0.7375   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    2.1510   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    1.1547   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    3.6150    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    3.7237   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    4.6115   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -1.6744   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -2.5588   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.8992   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -3.0969    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -2.9124   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    0.9215    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.0530    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.5631   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -3.1305    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.3808    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.0830    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    1.1351    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    2.8229    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.7450    4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -1.3459    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -1.9504   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.6982    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -4.2979   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -3.4173    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 59  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 34  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 24  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713977

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
4
20
2
8
24
22
7
15
13
5
18
6
19
21
9
12
14
17
16
3
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
13 0.34
17 0.28
18 0.28
19 0.29
2 -0.43
21 0.14
22 -0.28
23 0.45
26 -0.29
27 -0.14
28 0.34
29 -0.14
3 -0.68
30 0.66
31 0.54
32 0.06
34 0.66
35 0.06
4 -0.57
5 -0.43
58 0.15
59 0.4
6 -0.57
60 0.15
63 0.15
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 33 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 9 10 13 14 16 rings
6 11 12 18 19 21 22 rings
6 18 22 26 27 29 31 rings
6 9 10 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0066727900000001

> <PUBCHEM_MMFF94_ENERGY>
124.9498

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18335133168444991033
11135609 12 18260543442383961760
11135926 11 18191301783603470156
11456790 92 18060150812845357251
11578080 2 17129585901737756768
117089 54 18114475520977584290
11796584 16 17385994096636767021
12128747 34 18271799074066081440
12422481 6 18410863183349824089
12633257 1 17275107245026609031
13140716 1 18339083662083866173
13224815 77 18265615575543765853
13782708 43 18272363166354391374
14341114 176 18409173233577155101
14420673 8 18262521390281802951
14950920 106 17704071819752295547
14955137 171 18334298673410928869
17349148 13 17167864201311379089
17492 89 18263084477974708727
17980427 23 13829837007675838432
1813 80 16950556692726901604
20715895 44 10879991337485849902
21033648 29 18202277035504641169
21033650 10 15502652646885431645
21792934 111 18412826877052823025
21927370 108 17559675033063659866
22223350 30 18058170720810295291
23559900 14 18409160013504404932
335352 9 18335699378500279573
3383291 50 18186522098519356746
350125 39 18411987944309598663
392239 28 17561361786098746057
5104073 3 18342181046279111880
563151 74 17130969014994425762
57527293 21 17988361576331525269

> <PUBCHEM_SHAPE_MULTIPOLES>
701.65
15.73
3.75
2.16
2.52
0.1
-1.4
13.34
-7.57
3.86
-0.38
0.56
-0.77
1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1489.635

> <PUBCHEM_SHAPE_VOLUME>
388.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713967
  -OEChem-09031415243D

 38 42  0     1  0  0  0  0  0999 V2000
   -1.1415   -1.8541   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -2.6628    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.5661    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    0.7513   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.8640    0.3512 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817    0.6057   -0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8569   -0.5173    0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1433    0.4391   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -1.8525   -0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5123    2.7328   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    1.8010    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.1576    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    2.3304   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -2.0403   -0.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9908    1.2246    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.7674    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.1427    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.5856   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.7416    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    0.5808    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.6131    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.6982   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.5558    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -2.6942    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    3.1254   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    3.5788    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    2.0441   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    1.8737    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    3.1529    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.7059   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.7057   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.8487    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.1936    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.6241   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.7174   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -3.5345    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -0.8540   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.7037    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713967

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.27
11 0.14
12 -0.14
13 0.41
14 0.42
15 -0.14
16 -0.29
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.36
5 -0.81
6 0.41
7 0.14
8 -0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
5 3 4 19 20 21 rings
5 5 6 8 10 11 rings
6 12 15 17 18 19 20 rings
6 5 6 7 12 13 15 rings
6 6 7 8 9 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0066726F00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0509

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.269

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408877439052885642
10319926 262 18197473205305386626
10411042 1 18122343746893153051
10493431 412 18126011473123414505
10616163 171 18411420605058142086
10906281 52 18270133331378062509
10967382 1 18194964041485644657
11578080 2 17344892217270500521
11680986 33 18267857466504038609
12011746 2 18410848846559105789
12553582 1 18051122897939973243
13140716 1 18411986887853470337
13221675 6 18410571790628969162
138480 1 16320903414987173641
14790565 3 17979643329255096545
15042514 8 18409173212239377921
15196674 1 18410573976957330832
15209289 33 18113621204794999186
15442244 35 18409728431008975696
15536298 74 18341891918134792664
16752209 62 18341879788862136711
16945 1 18408322160037597001
17492 89 18409168831289015522
17804303 29 18342177769160977400
19591789 44 17689155608496371882
200 152 18059849571701279045
20510252 161 18200876175717106889
20602899 9 16343690033263516767
20775438 99 16689586723654928687
21267235 1 18410019852781998627
21634736 98 18336549429705732348
221490 88 18336270162289314888
22182313 1 18059030383730206911
2334 1 18266738163260325857
23402539 116 18272359846128387301
23557571 272 18343591724419432716
23559900 14 18270114605399578266
2748010 2 18124020493498205353
335352 9 18266740190553676100
34934 24 18335133151069975408
350125 39 18411141342232357409
4214541 1 18410292484790201496
474 4 17386576885466524756
4921388 177 16371016242629322451
5104073 3 18411416211649289136
54173680 148 18409450314664977129
559249 180 18265327310049764634
58051976 100 18409451375506321980
69090 78 18341045216402456364
7097593 13 17827060832514474650
8809292 202 18335140907733413283
90525 40 18272932730262003999
9709674 26 18341898446237201902

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
8.16
2.84
0.78
7.37
0.2
-0.11
-1
0.37
-2.5
0.12
-0.32
-0.35
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.481

> <PUBCHEM_SHAPE_VOLUME>
212.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713966
  -OEChem-09031415243D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.4280    1.6482    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -3.0069   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    2.0065    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    0.0245    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.6371   -0.1987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5478    0.5232    0.2594 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382    0.6857   -0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7617   -0.2620    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8717   -2.0207    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   -0.3371   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -2.3489   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -1.6782   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    2.0039   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.2456    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.8134   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.4449    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.8757    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -2.6623    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    3.3081   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -0.5765   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.4378    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.5901   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -0.5266    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.1047    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.1136   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -3.4393   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.3789    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -0.5668   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -1.8970   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    2.6598    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -3.0844    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -3.2861    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -2.2124    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -3.3166   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    4.0978   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    3.6318   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    3.2280   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.12
11 0.14
12 -0.28
13 -0.28
14 0.66
16 0.54
17 -0.14
18 0.14
19 0.14
2 -0.68
3 -0.57
30 0.15
31 0.4
4 -0.57
6 0.28
7 0.28
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 5 6 8 14 rings
5 7 10 13 16 17 rings
7 5 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
50

> <PUBCHEM_CONFORMER_ID>
0066726E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7131

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267027347809126667
10967382 1 18410857684931790182
11680986 33 18411145731367245466
12011746 2 18410291389552396918
12251169 10 18409163350688420178
12382932 28 18411136905288144896
13140716 1 18051134992752553803
13380535 76 18412261765660167727
13583140 156 17385995209254842963
14178342 30 18338786935762579760
14223421 5 18337398226706778227
14790565 3 17764048873631034884
15196674 1 18339924814011548138
15442244 35 18339359665008607930
15536298 74 18272089340403198182
16945 1 18337963388325529983
17492 89 18412544297642620559
1813 80 17313381168271494310
18186145 218 18129111043239936361
192875 21 18268131231787255389
193761 8 18411141376133107870
19591789 44 17762905364194293606
20510252 161 17766849694322886800
20511035 2 18201716271293778534
20559304 39 18408891766847507196
20739085 24 17905638538841808513
21267235 1 18410864282086329602
21501502 16 18412546479237216455
23184049 59 18266181630067341585
2334 1 18338521828589631775
23388829 49 18268701878232400335
23419403 2 16757957439717540206
23463225 33 18408885101147739696
23559900 14 18198056078805432840
2748010 2 18193843647568477247
335352 9 18123471570601875175
350125 39 18049446134402913020
352729 6 18196096774727835223
5104073 3 18339929195463526075
57005193 9 18338786909744992183
5939293 188 18268148652158673038
7364860 26 18342181046405354766
7832392 63 18411700967648904982
9709674 26 18412268358567037319

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.74
3.56
0.76
2.01
0.12
-0.03
-0.42
1.07
-0.72
-0.5
-0.1
-0.07
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.443

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713958
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
   -0.5151   -1.9409    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.7885   -2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -2.7590   -2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -4.3984   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.7271   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -3.2034    3.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -1.8424   -0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    2.8637    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    4.2049    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    1.6149    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -1.7623   -1.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5780   -2.9667   -1.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2831   -1.8041   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2689   -3.1555   -0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2469   -3.1483    0.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1175   -0.5448   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -3.2254    2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.7022   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.6343   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    1.8538    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    0.5200    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    1.7685    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    3.1552    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.9531    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.1288    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.8646    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    2.9236   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.7210    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    2.8394   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.6369    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    1.6961    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -0.8627   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -3.8726   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -2.6793   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.3652   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -3.9986    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -2.3683    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.1454    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.8092   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -3.5327   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -5.1091   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.4528    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -2.3832    3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    4.0832    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.7085   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    3.6704    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    3.8217   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -0.1123    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    3.6694   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -0.2552    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    2.4351   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713958

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
13
15
16
3
11
12
8
7
5
17
20
6
9
14
19
4
18
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.42
14 0.28
15 0.28
16 -0.14
17 0.28
18 0.08
19 0.08
2 -0.68
20 0.09
21 -0.15
22 0.08
23 0.47
24 0.05
25 -0.14
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.4
44 0.15
45 0.45
46 0.45
47 0.15
48 0.15
49 0.15
5 -0.16
50 0.15
51 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 16 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 5 18 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
57

> <PUBCHEM_CONFORMER_ID>
0066726600000001

> <PUBCHEM_MMFF94_ENERGY>
96.4004

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17683824467962576755
107951 10 18260272988008606490
1100329 8 17475801948601034025
11513181 2 17987792999696886935
11578080 2 17242435141454637503
12035759 4 17914302871321254679
12156800 1 16736120095360834946
12422481 6 17693341509963259122
12539773 59 14962263997487659166
12553582 1 17692526028569404812
12788726 201 18339357578129451040
13140716 1 18341336712192620305
133893 2 18047442588072609781
138480 1 17834396718222854218
14251757 5 18048327927035893868
14659021 117 17694482034243871016
14790565 3 18339085989946331585
14844126 61 17907570681988792248
15274700 242 18192407849335391864
15420108 30 17846229843319409247
15664445 248 17622452640718622055
15927050 60 18340771438576852437
16719943 64 18409729608162415232
19319366 153 17680421453677808680
19591789 44 18268145534102424709
20028762 73 17841437243832983679
20642791 35 18124042234632980037
20905425 154 18270402668302083845
21133410 221 15961116882789350818
21133410 230 17611798613627321714
21133665 82 18411140239153366532
21421861 104 18191872219273457401
22311459 1 18412545444978994281
23366157 5 17972607580075926857
23419403 2 17335402272113317954
23559900 14 17768246812866826181
23728640 28 18055353801836316462
24771293 8 16685671941793795793
3178227 256 18122072172411613411
3298306 158 18341898459116874708
3383291 50 18123747814799477778
3411729 13 18339929191158430721
5265222 85 18269847578730327164
5939293 188 17475793152396663844
59755656 215 18411418419346809797
6138700 20 18340487879918361742

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
7.72
6.1
1.67
6.29
2.36
-0.3
-7
0.18
-0.08
-0.88
0.03
2.81
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.685

> <PUBCHEM_SHAPE_VOLUME>
307.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713948
  -OEChem-09031415243D

 93 99  0     1  0  0  0  0  0999 V2000
   -1.5090    1.3945   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    2.9512   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -2.8701    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -0.5708    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.3805    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.0074   -2.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -3.2337   -1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.3031    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    2.9846    1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.2432   -3.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.6209    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.6576   -1.5060 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9545   -0.5224    0.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4636    1.0211    0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145   -0.8050    1.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7536   -0.6395   -0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7389    0.5935   -1.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7623   -0.0477    0.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116    0.2115   -0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2098    1.7142    0.0301 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152    0.9961    0.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.5253    1.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0292   -2.2888    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.2704    0.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9179   -0.9615    1.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -0.9135   -1.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1429    0.3423   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    0.1937    1.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.2985   -0.7818 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4451   -1.2691    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    2.4385    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.7944   -2.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    1.7837   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    4.0570    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.2554   -3.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -3.7978    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.2253    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -4.5740   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    3.0128   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.3159    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.5626    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    1.3691    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    0.0737   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684    1.6863    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    0.3910   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    1.1974   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.3552    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.5655    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.5777   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    0.9799   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    0.8814    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.9333    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -1.4700    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -2.7365    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.9237    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -1.0462    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.6020   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -0.0868   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.1783   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.5632    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.6455   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.7192    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -1.7925    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    2.4303    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    3.0552   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.1412   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.5533   -3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -3.3146    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.7249   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.1766    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    4.2492    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    3.8873    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    4.9385   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -1.5032   -4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -2.1540   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -0.4809   -3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -3.6101    2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -4.7964    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -3.8021    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -5.2201   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -4.7375   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -4.8744   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.7940   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    3.8220   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    3.3277   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    4.3294    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    4.6859    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    4.9683    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    1.7602    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -0.5580   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    2.3141    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593    0.0104   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.4444   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  1  0  0  0  0
  3 36  1  0  0  0  0
  4 25  1  0  0  0  0
  4 37  1  0  0  0  0
  5 24  1  0  0  0  0
  5 68  1  0  0  0  0
  6 26  1  0  0  0  0
  6 69  1  0  0  0  0
  7 29  1  0  0  0  0
  7 38  1  0  0  0  0
  8 28  1  0  0  0  0
  8 70  1  0  0  0  0
  9 31  1  0  0  0  0
  9 40  1  0  0  0  0
 10 33  2  0  0  0  0
 11 37  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 51  1  0  0  0  0
 19 26  1  0  0  0  0
 20 52  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 39  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 41  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 89  1  0  0  0  0
 43 45  2  0  0  0  0
 43 90  1  0  0  0  0
 44 46  2  0  0  0  0
 44 91  1  0  0  0  0
 45 46  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713948

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.43
10 -0.57
11 -0.57
12 -0.81
16 0.27
19 0.28
2 -0.56
20 0.28
22 0.28
24 0.28
25 0.28
26 0.28
27 0.27
28 0.28
29 0.28
3 -0.56
31 0.28
32 0.27
33 0.66
34 0.28
36 0.28
37 0.63
38 0.28
39 0.06
4 -0.43
40 0.28
41 0.09
42 -0.15
43 -0.15
44 -0.15
45 -0.15
46 -0.15
5 -0.68
6 -0.68
68 0.4
69 0.4
7 -0.56
70 0.4
8 -0.68
89 0.15
9 -0.56
90 0.15
91 0.15
92 0.15
93 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 cation
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 13 14 21 22 28 30 rings
6 41 42 43 44 45 46 rings
8 12 13 14 16 17 20 21 27 rings
8 13 14 15 16 17 18 19 20 rings
8 15 18 19 23 24 25 26 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0066725C00000001

> <PUBCHEM_MMFF94_ENERGY>
273.3035

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.732

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 16443061682352842298
11488393 25 18050279268307434495
11578080 2 18198051676390023904
12422481 6 17313098678706393522
12608794 3 18337652205371217495
12788726 201 17458926858664571861
13140716 1 18117278279326978784
14068700 675 16269416794557734430
15082195 135 16988565722945836833
15131766 46 17983565588327399552
15324884 4 18051726457120992718
19319366 153 17676489436645732954
20764821 26 17606112033887612884
22149856 69 17605004628827702305
23559900 14 17773620298322885590
25223398 141 17313653846443364813
513532 50 18201164251995345222
5171179 24 17757267081705726499
57527293 21 18190724518735248592
6086070 43 18337684082708484203
77296 10 16558758879948955757

> <PUBCHEM_SHAPE_MULTIPOLES>
877.11
13.56
4.44
2.79
19.07
0.37
-1.96
-8.28
4.6
-3.53
0.76
-1.25
0.31
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1908.453

> <PUBCHEM_SHAPE_VOLUME>
469.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6713947
  -OEChem-09031415243D

 86 92  0     1  0  0  0  0  0999 V2000
   -1.4645    0.6804    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    2.4337    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.4723    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -2.5381    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.0644    4.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -3.3342   -1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -1.8544   -2.4577 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5841    2.9523   -0.6585 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2386   -1.3784   -1.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1041   -2.3253   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.3178   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.2176   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.5720   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.3152   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.9949   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -0.6998   -3.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    0.6579    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.4086    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335    0.6209   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    1.5696    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.5485    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.5150    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    2.0561    0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4820   -2.1811    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.6093    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.6796    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    2.2622   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.1780   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.3821    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.1393   -2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    1.6197    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -2.0608    3.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.6116    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -2.1705    3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3283    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.7290    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -1.6327    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.1438   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    4.1504   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -2.0524   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    2.4037   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.4089   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579    3.6730    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    3.3017   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -4.2709   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.9416   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -3.1784   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -2.6806   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931   -1.6804   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -0.5861   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -3.5207   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.7356    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -2.7319   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -3.9285   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -3.1086   -4.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.1814   -3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -0.4688   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -1.0298   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    0.6289   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -2.7192   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.9796    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.0984    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    3.7249    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.1818    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    1.8711   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    2.9575   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    0.6159   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.5470   -2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.8883    4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.2760    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.0443    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    1.1094    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.4639   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    4.7900   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    3.8994    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    4.7708    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    2.3372   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    4.1191   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345    3.5023   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    4.2219    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    4.2737    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    3.9186   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.1652    3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -5.2476   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -4.3541    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -3.9742   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 70  1  0  0  0  0
  4 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  1  0  0  0  0
  5 83  1  0  0  0  0
  6 40  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 19  2  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  2  0  0  0  0
 22 29  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 24 32  2  0  0  0  0
 24 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 35  2  0  0  0  0
 26 33  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  2  0  0  0  0
 29 34  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 36  1  0  0  0  0
 31 41  2  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 36  2  0  0  0  0
 33 42  1  0  0  0  0
 35 37  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 41 44  1  0  0  0  0
 41 77  1  0  0  0  0
 42 44  2  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6713947

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
1
8
9
2
6
7
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.17
10 0.5
11 -0.14
12 0.14
13 0.14
14 -0.14
15 0.5
16 0.5
17 0.08
18 -0.14
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.41
24 -0.15
25 -0.14
26 0.14
27 0.27
28 -0.14
29 0.08
3 -0.53
30 0.14
31 0.08
32 -0.15
33 -0.14
34 0.08
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.27
4 -0.17
40 0.08
41 -0.15
42 -0.15
43 0.28
44 -0.15
45 0.28
5 -0.53
59 0.15
6 -0.36
60 0.15
62 0.15
69 0.15
7 -1.01
70 0.45
71 0.15
72 0.15
73 0.15
77 0.15
78 0.15
8 -0.81
82 0.15
83 0.45
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 8 cation
6 11 14 17 19 20 21 rings
6 18 22 24 29 32 34 rings
6 25 28 35 37 38 40 rings
6 31 33 36 41 42 44 rings
6 7 9 10 11 12 14 rings
6 8 23 25 27 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0066725B00000004

> <PUBCHEM_MMFF94_ENERGY>
188.6807

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17171531974095249152
10675989 125 18260828159634492640
11093857 51 17630594623301567967
11285246 1 17978501259349635737
11513181 2 18060142041551870046
12107698 1 17975703792277798686
13636023 20 17489300957997741334
14117953 113 17698726900434861101
14395042 70 15255304135520253296
14400156 350 18054797175072573001
14840074 17 18266750073948845413
15001296 14 18411976928256872905
15264996 163 17540541219588880052
15297060 5 17561081359226132507
15361156 5 18267884937358074596
15968369 153 18270682090200174433
19309040 13 18265637487902148212
19319366 153 18040437646431130458
20511986 3 18342172267440214581
20764821 26 18114741637609179784
20775438 99 18410849975708898942
23516275 137 17841750393417944543
354706 35 16611086080970562301
437795 51 18042990717395440625
469060 322 16298675005099882315
46939830 39 14245080437164042689
57527306 92 17901961741819823487
6036956 94 17324934041033335348
6523845 18 16878237359193086882

> <PUBCHEM_SHAPE_MULTIPOLES>
880.9
11.98
5.55
3.15
3.1
0.82
-0.59
7.92
4.61
-2.86
-0.22
0.88
-3.03
-2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1938.551

> <PUBCHEM_SHAPE_VOLUME>
474.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6708818
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.6618    2.6608    0.4149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    2.0178   -0.7324 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.6668    1.4184 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.1610   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -0.0599    2.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.3266   -1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -3.3225   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.7468   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.0335   -0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -2.0260   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -1.0680   -0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4032   -0.4847    0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0973   -1.2175    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.6802   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0880    1.2620   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.1872   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.2072   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.3571    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -0.8342   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    1.6808    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.8792   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.1318    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -2.2636    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.7423    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.4793    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.5183   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    1.6520   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.0459    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.4695    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -2.8579   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.9673   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6708818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
3
19
23
11
17
16
18
14
9
2
12
21
22
20
7
6
8
4
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.49
11 0.58
12 0.28
14 0.28
15 0.28
16 -0.04
17 0.69
18 -0.12
19 0.62
2 -0.34
20 1.16
28 0.15
29 0.4
3 -0.34
30 0.37
31 0.4
4 -0.56
5 -0.68
6 -0.68
7 -0.57
8 -0.57
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
5 4 11 12 13 14 rings
6 9 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00665E5200000001

> <PUBCHEM_MMFF94_ENERGY>
39.2969

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412548690882013261
10759866 29 18260832617988964880
10906281 52 18338531798205965755
11132069 177 18338229354344276305
11640471 11 17968949715770611748
11725454 13 16735498669849704213
12173636 292 18342452659952602775
12553582 1 17836924873070362070
12788726 201 18046906262416695938
13140716 1 18126284142910532227
13538477 17 18263919011495022110
13965767 371 17976532811059929048
14739800 52 18124861616184472160
14787075 74 17391365373889143715
14790565 3 18341629135109254225
15042514 8 18268707397477320559
15342168 16 18126581020146582889
15669948 3 18268145546992725062
16752209 62 18342733048292213223
16945 1 18270958071734631022
18186145 218 18129669569118547518
20510252 161 18272655662100989515
20715895 44 17828186715537107037
21524375 3 18200588099243747727
22149856 69 18128545869548874473
22749437 52 18196926686847416457
23048698 100 17676480679170063778
23366157 5 18119254965000742255
23402539 116 18129361830833936839
23557571 272 17917438652170295052
23558518 356 18336825286744426659
23559900 14 18201726094353405286
23598291 2 18113897144107296130
23598294 1 18339082695489273962
2748010 2 18197227940633945511
350125 39 18270409265198348631
474 4 18194404394552088505
7097593 13 18116697548599654386
7364860 26 17697314019203312727
7615 1 18261379105406600182
77492 1 18114174276655968130
81228 2 18056755653255186123

> <PUBCHEM_SHAPE_MULTIPOLES>
350.46
7.43
2.82
1.19
2.27
0.21
-0.33
-3.52
-0.58
-1.42
0.6
1.21
-0.29
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.289

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6604728
  -OEChem-09031415243D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.5967    1.0951    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.3568   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    0.3271   -0.9514 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2419   -0.5500   -0.8276 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8068   -1.2496    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.4111    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    0.5612    1.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.6665   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.6895    0.1442 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5309    0.7813   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.2851   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    1.6297    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.5095    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    1.9315   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.9220   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.1531    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.1567   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1934    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.4348   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.3343    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.5624    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -2.3053   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.5740   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -2.1045    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.2112    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.2149   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.4065   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0237    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.6481   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5623   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -0.8182    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.3903    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  3   3  -1   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6604728

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
13
10
14
5
9
6
7
12
4
8
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.05
11 0.09
12 0.05
13 0.43
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.47
22 0.72
23 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.86
30 0.15
31 0.15
32 0.06
4 -0.52
5 -0.52
6 -0.38
7 -0.49
8 -0.66
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 acceptor
1 8 donor
5 1 11 12 14 17 rings
5 6 8 13 22 23 rings
6 10 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0064C7B800000002

> <PUBCHEM_MMFF94_ENERGY>
74.6337

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17490153023300315433
11045977 3 17774997994787180016
11046707 91 18410012139089287368
11552529 35 17989203776215591210
11578080 2 18264472053133686109
12553582 1 18113899381236807009
12596602 18 13110959829588057294
12633257 1 17775017807423557961
12788726 201 17969769805374352833
13583140 156 15984822610136797241
13994607 96 10231755604619514253
15537594 2 18114188522914822426
16752209 62 18262503832776951425
17349148 13 17095521808013360552
17857418 61 18333445431329325282
18186145 218 14779542426335010989
18927931 339 18041291975861411858
19862831 5 16660359298646852128
200 152 17676206862093908524
20775438 99 16613048700890428535
20775530 9 17551516969395508647
23402539 116 17531251621660033572
23559900 14 18271516610825354440
23728640 28 18270975604497801083
3027735 51 18270386210404436151
339767 52 18335412487116205098
397830 11 18200291296678492026
4325135 7 18411981403871394436
559249 180 18115018589600341832
602551 16 18273216400410068714
6126387 218 12252166469848934312
7495541 125 18202844370967701400
7970288 3 18115879661956349331

> <PUBCHEM_SHAPE_MULTIPOLES>
424.06
11.41
2.42
1.42
13.82
1.11
-0.16
5.08
0.1
-2.58
0.52
-0.35
-0.18
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.066

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6604471
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.3780   -0.3562   -0.8163 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    1.0761   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.9505    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    1.0148   -0.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.9413    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.8153   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.2276   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.9880   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0157    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.5891   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.4672   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -2.0382    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.8203   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.2725   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    1.3948    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.6197    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    0.1947    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    0.5853    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    1.8877    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.4290   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.9731   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.9984    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -2.6352    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    1.6996   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025    0.5668    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    2.2402    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.4657    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.2887    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.4179    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    1.7788   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    0.3068    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    1.3876    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -0.2669   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
3
5
8
9
16
7
4
13
2
11
17
6
18
15
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 0.25
17 0.78
18 0.28
2 -0.43
20 0.15
21 0.27
22 0.15
23 0.15
3 -0.57
30 0.37
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 6 donor
3 9 15 16 hydrophobe
5 4 5 7 8 14 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0064C6B700000001

> <PUBCHEM_MMFF94_ENERGY>
34.2801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18113624512705579769
11089746 13 17917706915785652016
117890 112 18201999941262326544
12236239 1 18273210877150555031
12616971 3 17167862010856901054
12670543 26 12175628347750456561
13533116 47 18059853905661235106
13675066 3 17312820485105776494
14251764 18 18408318908346518178
15048467 5 18343581836935433176
15209294 21 18343303648035861465
15716309 27 13406794428110105000
18222031 100 10879990242295485398
18769570 83 17203613644677100393
19489759 90 16773798099654652507
20281389 69 18411134731818791944
20621476 66 18411704287447699708
20621476 8 18411982425914913820
20645477 56 18260823813100338540
20871999 31 11599732744550602835
21150785 3 13686292491704421048
21236236 1 18339078293781220335
21637258 2 13479137934284747129
22182313 1 17823975632903882871
22224240 67 18113902659135344467
23198884 109 16415201157053225777
23402539 116 18130782378054827469
23536379 177 17060340708167056798
23559900 14 18339917234227753008
270888 7 17487069869118466201
2838139 119 17132115728091745329
2916195 48 18201996655317069633
293599 30 18411981351782732029
300161 21 18272929432106668602
5104073 3 18115582794185374256
542803 24 18131068251420816852
59755656 520 18411132541976275903
7226269 152 18202003218064235793

> <PUBCHEM_SHAPE_MULTIPOLES>
347.6
13.96
1.57
0.94
10.29
0.58
-0.22
-6.98
-2.49
-0.92
-0.13
-0.97
-0.11
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.267

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6426742
  -OEChem-09031415243D

 46 49  0     1  0  0  0  0  0999 V2000
   -2.0789   -1.0511    2.5693 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    0.3864   -1.9108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    1.7173    0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.9923   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    0.0591   -0.5654 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9771   -2.1356    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.2943   -1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    2.9793    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5929   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.0938   -0.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.8569    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.8158   -1.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6350    0.1881    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.9193    0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5887    0.4620   -1.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9303   -0.9670   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.5139    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -0.1811    2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -1.0054   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.6535   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    1.3676   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.8964    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    2.6646    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.4258    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    3.7483   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.3874    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.7541   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -2.6687    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -2.0355   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -2.9927    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    1.1467   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -1.8945    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.5213   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    1.2249    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.3912    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.9591    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -1.0783    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.6196    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.3928    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.8203   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    4.7260    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    3.6971    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    3.7148   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -3.4273    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -2.3055   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -3.9904    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6426742

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
14
18
20
22
5
13
21
11
15
2
7
17
3
23
19
4
9
12
16
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.65
11 -0.41
12 0.44
13 0.23
14 0.19
15 0.28
16 0.58
19 0.91
2 -0.18
20 0.72
21 -0.09
22 0.23
23 -0.04
24 0.05
25 0.18
26 0.18
27 0.18
28 -0.15
29 -0.15
3 -0.45
30 -0.15
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
5 -0.9
6 -0.9
7 -0.57
8 -0.02
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 13 17 18 hydrophobe
3 5 6 19 anion
5 8 11 21 22 23 rings
6 24 26 27 28 29 30 rings
7 3 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0062107600000006

> <PUBCHEM_MMFF94_ENERGY>
79.0908

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343014458886352496
10675989 125 8068935968145417454
11135926 11 13118281413805122936
11545043 162 18201720613811338474
11578080 2 16773806874958836017
11720765 8 10810990390717174560
12166972 35 17749391524375181575
12363563 72 18337681922418756273
12553582 1 18123778549653493495
12596602 18 18113611326971481336
12633257 1 18261404307826741961
13224815 77 18131077047239565141
13583140 156 17632294532127579695
13782708 43 17917716777716600278
14081887 123 18340491079969645057
14178342 30 18338527321958311685
14848178 5 18187924036073844123
14950920 106 17346605209015736979
151778 21 10087102729255932977
15183329 4 9151176433255295780
17349148 13 18041001756183788503
18927931 339 18343029882398970439
20511986 3 17096064974777437683
20626108 58 17750509753512378157
20775438 99 16967161796846444579
21033648 29 17417235547124759368
21304303 282 17974263458290190981
22122407 14 15554170281310899009
23559900 14 18335134327912464261
23572383 38 18336818788426674623
3004659 81 17822289123668925895
339767 52 17603860130852319866
3459 110 17703796911506085395
392239 28 18342746242605878243
463206 1 16298376976796337081
5081480 168 13541372426995295120
508706 21 18270126707773633734
5104073 3 18202285792679038424
57527585 103 17024907864068749219
5924683 9 18411422786980292415
7226269 152 18261669286525048517

> <PUBCHEM_SHAPE_MULTIPOLES>
580.69
12.67
3.15
2.01
7.74
1.37
0.59
-7.17
-0.06
-3.08
0.62
0.1
-0.26
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1236.651

> <PUBCHEM_SHAPE_VOLUME>
328.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6426741
  -OEChem-09031415243D

 46 49  0     1  0  0  0  0  0999 V2000
   -2.3566    1.0276   -2.4662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -1.7144   -0.2637 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.0157    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -0.0172    0.4553 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7957    2.1601   -0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.3194    1.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -3.0324   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.6266    0.9123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -1.0774    1.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.9195   -0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.7739    1.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4373   -0.2083   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.9274   -0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4802   -0.4193    1.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7977    0.9994    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.5513   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.1315   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    1.0321   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.6441    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -1.3859    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -0.9374   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -2.6909    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.3824   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.7614    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    1.3469   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.6846    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    2.6134   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    1.9509    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    2.9154    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0794    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.8904   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.4520    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -1.2841   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    0.3422   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -0.9781   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.0143   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.6886   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.3537   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.8193    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -4.7453    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -3.7227   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -3.6991    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.0539    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    3.3767   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084    2.1863    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    3.9014    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 39  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6426741

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
62
23
37
66
67
42
59
14
57
28
31
44
55
29
65
34
56
61
36
53
60
22
2
27
45
40
54
64
52
6
30
39
49
21
35
18
63
26
58
15
43
25
46
1
19
50
41
32
47
51
16
3
13
48
24
17
33
5
7
38
11
8
12
9
4
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.41
11 0.44
12 0.23
13 0.19
14 0.28
15 0.58
18 0.91
19 0.72
2 -0.45
20 -0.09
21 0.23
22 -0.04
23 0.05
24 0.18
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
39 0.37
4 -0.9
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.9
6 -0.57
7 -0.02
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 12 16 17 hydrophobe
3 4 5 18 anion
5 7 10 20 21 22 rings
6 23 25 26 27 28 29 rings
7 2 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006210750000000A

> <PUBCHEM_MMFF94_ENERGY>
76.8705

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341333302167376713
105312 117 18411982429888134103
10675989 125 18054513512817227056
107951 10 18273497849780623207
11720765 8 17839748063223321462
12422481 6 17387674047530444146
12553582 1 14836411349656506366
12788726 201 18116421734511588059
12895837 130 18116163323287392204
13224815 77 13262396652529068646
13617811 41 18263921211035385655
13690498 29 17986107637281878175
13761468 95 17751635447182351900
13944108 23 17474098801048485777
14251757 17 18060702771318279003
14251757 5 18342459244311924145
14251764 38 18117844523906055388
14341114 328 16009047055021386581
14713325 29 18261958548166950651
14790565 3 18125164835979183017
14840074 17 17676776392522641045
14848178 5 11167646669140650313
151778 21 18190459355432177223
15183329 4 18408880724919040986
15463212 79 18260820540246082067
15664445 248 16897938756531920943
17349148 13 11959726088341504337
17980427 23 17531531005309457684
18608769 82 18340491183466202403
19319366 153 17749103344917306737
21033650 10 18261126179151294082
21756936 100 17676489457877456617
21864079 5 16515955974210467767
22122407 14 15719382932971119839
22393880 68 18272091617221265782
23557571 272 18271245035747721642
23559900 14 18060138687847374058
312425 83 18264510501695627396
350125 39 18412260658376081835
3729539 64 17910692963930565967
4098825 35 18412270523525596510
46194498 28 17986673877232501716
469060 322 16588306120499663345
508706 21 18342458183476062239
5161694 15 18060421304704545559
5252454 2 18335974273460238217
5283173 99 18340767134908936720
5895379 119 18187089502806635004
7399639 24 17339545412488848089
7808743 9 18408319995152514345

> <PUBCHEM_SHAPE_MULTIPOLES>
558.24
12.25
3.23
1.9
5.3
1.85
0.7
-7.98
1.43
-3.32
0.27
0.6
-0.35
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1196.509

> <PUBCHEM_SHAPE_VOLUME>
312.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6426689
  -OEChem-09031415243D

 80 87  0     1  0  0  0  0  0999 V2000
   -0.9473   -1.8243   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.4874   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    1.2728   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -2.5220    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -2.9355   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -1.0013   -0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.3430   -2.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -2.4610    0.3460 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.1230   -2.0858    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    3.0813    0.7272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -0.6045   -2.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8313   -0.7008   -1.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6799   -0.1763   -0.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9674   -1.0655    0.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9976   -0.1459   -3.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -0.2351    0.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9771   -2.5125   -0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3947   -1.7584    1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6996   -0.3000    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    1.0555   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.3685   -4.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    0.5322   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -2.0625    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.6134    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -0.4779    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    1.2741   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.7368    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -2.3353    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    1.7215    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    0.9729    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -4.0102   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825   -3.3860    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    3.0282    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    2.2203   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    1.8398    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514    1.1122    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    3.9838   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    3.5482   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    2.2152    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.3514    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663    2.5636    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609    0.6997    3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4710    1.8057    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.5785   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.5356   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -1.0557   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9564   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.6787   -3.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081   -0.9764    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.7852    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.2459    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.1824    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    1.0132   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    2.1018   -3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.0422   -5.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -0.4779   -5.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.6666    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -2.3572    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -1.0152    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -0.5893    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.5509    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.2996    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.6417    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -4.3116   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -4.3344   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -4.5711    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.8098   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -4.4215    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -3.2458    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -3.2776   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.9312   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    1.6987    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807    3.9087    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    5.0124   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.2638   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447    2.8648    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5134    3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    3.4350    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    0.1099    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151    2.0792    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 67  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 61  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
 10 73  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 45  1  0  0  0  0
 14 25  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 16 49  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 30  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  2  0  0  0  0
 26 34  1  0  0  0  0
 27 36  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 35  2  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 41  1  0  0  0  0
 39 76  1  0  0  0  0
 40 42  2  0  0  0  0
 40 77  1  0  0  0  0
 41 43  2  0  0  0  0
 41 78  1  0  0  0  0
 42 43  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426689

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
66
67
10
18
51
76
2
39
59
50
75
42
43
49
62
20
64
31
15
37
47
65
57
63
58
52
3
44
19
7
55
46
29
71
4
41
77
34
9
12
26
21
72
69
32
16
61
27
6
5
22
48
74
30
56
68
13
45
11
35
8
53
60
40
25
24
73
33
17
54
14
36
38
28
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 0.03
11 0.3
12 0.86
13 0.14
14 0.27
16 0.36
17 0.64
18 0.06
2 -0.68
20 0.3
22 0.57
23 0.57
24 0.27
25 0.18
26 -0.14
27 0.14
28 0.57
3 -0.57
30 -0.18
32 0.27
33 -0.15
34 -0.15
35 -0.3
36 -0.14
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
43 -0.15
5 -0.57
6 -0.66
61 0.37
67 0.4
7 -0.66
71 0.15
72 0.15
73 0.27
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 -0.81
80 0.15
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
1 9 donor
5 1 6 12 17 23 rings
5 10 29 30 33 35 rings
5 7 11 15 20 21 rings
6 13 14 25 26 29 30 rings
6 26 29 33 34 37 38 rings
6 36 39 40 41 42 43 rings
6 6 7 11 12 16 22 rings
6 8 13 14 18 19 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0062104100000001

> <PUBCHEM_MMFF94_ENERGY>
124.9799

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16226045540012572487
11135926 11 18408880772491125020
11399510 152 16515958173202218280
11443803 9 17418097612124255725
11475781 23 14548731755589039547
12061779 8 18060425728574251840
12422481 6 17603879909593046631
13627175 23 18272087189125632601
14394314 77 18272093798680265201
14705955 166 17241051981655214393
15324884 4 17314785184153480623
15484559 13 16034636744775107341
15513586 35 17536874742840712488
19304152 47 16660633086011664668
19309040 13 18059866090140108374
19319366 153 17987242136119344907
20691028 202 18343304772879502304
21033648 144 18261096496516852126
21033650 10 16630516380137462911
21223535 225 18273219673470930972
21814621 53 16734091355037300592
22122407 14 18191291681629516597
23569914 152 10733940914761653817
25269216 80 16343415207096743741
3552219 110 18121497127672732527
3610482 184 17632859732733391969
394071 54 18410571756738664358
397830 11 18114758079050035395
4112364 45 18200046032191498409
437795 70 13758081744975895691
4756261 7 18118140262896346411
57724786 102 18412262818280687202
6636735 143 17385725777698791929

> <PUBCHEM_SHAPE_MULTIPOLES>
830.67
20.08
4.47
3.62
0.76
0.39
3.5
-17.17
-13.98
6.52
-0.69
-9.76
-1.12
-3.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1856.14

> <PUBCHEM_SHAPE_VOLUME>
434

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6420080
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
    4.1448    1.5478    1.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.7108    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    0.0162   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -0.3499   -1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5670   -1.1356   -0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8515   -0.5734    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4427   -1.1809    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4929    0.5632   -0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0510    1.3795   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.9367    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7694   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -2.3657    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.8794   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.5352    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.3218    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -1.2303   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.7004    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.6702   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -0.5903    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7721    0.8475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9216    0.2106   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.1421   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.8362   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.1538    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.6134   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    2.1896   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.3653    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.8330    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -1.3551    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.4269    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    2.3847   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -2.8996    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.0939   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.5563   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.5263   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -2.2385    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -2.1198   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.1247    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.9486    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.6477   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.6123   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -2.0915   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    2.3902   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.2885    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.4073    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -0.9667    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.3266    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.1005   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.5940   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.0772   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.9458    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420080

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.45
19 0.06
2 -0.57
20 0.28
51 0.4
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 6 8 14 17 19 rings
6 3 4 5 7 10 12 rings
6 3 5 6 8 9 11 rings
6 4 7 13 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0061F67000000001

> <PUBCHEM_MMFF94_ENERGY>
79.8179

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18410580556504291529
10948715 1 17845925346948713850
11132069 177 18186522103140416019
11543360 7 16272206405511686813
12403814 3 17095527305666139605
12553582 1 17968393294294041645
12633257 1 18187352255873514352
12892183 10 16515951658127362380
13134695 92 17916304927529631366
13140716 1 18187929426342307515
13224815 77 18335422365656770759
13296908 3 18339935843767106839
13544653 18 13046206270340744024
13583140 156 15864337086556630980
14081887 123 18410293622919566545
14178342 30 18259989266716215563
14223421 5 18261952925463350758
14341114 328 17895472634983502424
14787075 74 18127978718236021057
15375358 24 18408601448902392733
15536298 74 18409454648018219659
16945 1 18041841688514818911
17349148 13 17458902742676385771
1813 80 15193064193198092284
18186145 218 18261682484352588879
19786989 88 17418371381043115406
20559304 39 17968106256939108726
20715895 44 17242432951132307229
21452121 103 18130787811378243792
21756936 100 18051406564358216484
22854114 111 18113345188795451023
23419403 2 15879185845213780033
23557571 272 18341064006926704311
23559900 14 18336558113992377102
2748010 2 18187653457397567127
2838139 119 17273682351636633488
296302 2 18131630092977276721
34934 24 18343301457666019477
3797600 57 16157692359578262090
394222 165 16590302902087404836
427121 178 18412547626177971258
474 4 18341328967770044600
49207404 50 18261118503501567058
495365 180 18059573525489260661
5104073 3 18261683571522536873
58807428 26 18041271110667968290
633830 44 18341898497602645348
7364860 26 18266743480773216958
7808743 9 18121225548057636624
90316 7 17095242514748174253

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
7.62
2.11
1.67
2.78
0.41
-0.53
-2.45
2.83
-0.26
0.32
-1.18
-0.03
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.741

> <PUBCHEM_SHAPE_VOLUME>
232.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6420049
  -OEChem-09031415243D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3636    0.7418   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -2.5453    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.5134   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    2.6390   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.9616   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -0.0539   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -0.4620   -0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.5122    0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    1.0820    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.1497    0.8330 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5533   -0.7637    0.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4457    0.6956    0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5398   -0.4256   -0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6936    1.2875   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.8888   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1279    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    0.6779    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.7785    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.9016    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.0437   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.3151    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.7667   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    1.2607    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -2.9505    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.4509    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.7523    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    2.6468   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.9620    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    0.5118    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
18
13
12
4
11
3
7
14
16
9
2
10
6
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0061F65100000001

> <PUBCHEM_MMFF94_ENERGY>
49.1332

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18335980891604128984
12251169 10 18340199679007119106
12346645 44 18336826493539883780
12491281 212 18337390560284977034
12932764 1 17749380425863105806
13538477 17 18343575257245839879
14115302 16 17917989438903045106
14787075 74 17829328330364957107
15279307 12 18412822486472827895
15342168 16 17822582731849308724
15536298 74 18342457032730326748
15669948 3 18059849623172289111
15775835 57 18412829100685456073
16945 1 18190728748460058482
18186145 218 18334289873059485918
19422 9 18341890801000229519
201361 129 18409167679909966072
20559304 39 18267582416523596066
21501502 16 18341606053469357918
21524375 3 18263075686392801616
22445834 79 18192144902372907067
2255824 54 18334574608127754050
22854114 111 18334857195031281520
23048698 100 18409168779516740793
23236772 104 18337668719441420595
23402539 116 17488447608062518221
23419403 2 15943168995604381771
23557571 272 16629383934520781634
23559900 14 17775011150382491734
23598291 2 18341323435772624183
4340502 62 17676211277915959577
474 4 18115027523406955532
5104073 3 18411135840199546739
57096353 35 18270109248799777205
633830 44 18336829792312027516
7364860 26 18270119007192560414
77492 1 18411970373603756311
9981440 41 17906726257143355440
9999458 23 18262244313314511398

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.95
2.2
0.89
2.57
0.15
-0.01
-3.26
0.04
-1.28
-0.08
-0.01
0.19
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.678

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6420045
  -OEChem-09031415243D

 79 80  0     1  0  0  0  0  0999 V2000
   -2.4587    1.4053    1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.4632    2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -2.7042    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -1.3302   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -2.0841    3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    3.0713    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -1.7938    1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.1013    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4147   -3.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -1.8154    0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    2.6483   -1.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.7093    0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4013    0.5572    1.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0072   -0.3741   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.2600    2.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6780   -1.6343   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.6069    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -1.2920   -2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -3.4103    0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5739   -2.6008    1.5398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226    1.5326    3.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981   -2.5492   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -1.6856    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -4.7549    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -2.2595   -3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.6456    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    3.4289    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    4.5111    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1280   -3.5082   -4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -1.4748    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    5.2888    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    3.9045   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.6409   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.6190   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -1.1348   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.3847   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -0.3692   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    0.8906   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    3.5318   -2.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.2628    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.0386    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.1541   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.2989   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3178    3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -2.3261   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -2.1582   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404   -0.5928   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -0.7886   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -3.6049   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -3.2636    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.2831    3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.1165    3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.1619    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.2430   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852   -3.0617   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -4.6225    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -5.3068    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -5.3674    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -1.7354   -4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2049   -1.5828   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -1.4629   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    3.8805    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    2.7287    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    5.2141    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997   -4.1913   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8627   -3.2417   -5.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -4.0399   -3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    6.0853    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    5.7547    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601    4.6340    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    3.1627   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    3.4146   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    4.6822   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -2.1156   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   -0.7552   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    1.4232   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4895    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    2.9540   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133    4.4432   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7 30  2  0  0  0  0
  8 34  1  0  0  0  0
  8 77  1  0  0  0  0
  9 39  2  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 61  1  0  0  0  0
 11 36  1  0  0  0  0
 11 39  1  0  0  0  0
 11 78  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 33  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 74  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420045

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
35
53
33
37
47
25
29
6
44
22
12
42
48
39
55
3
43
45
26
10
52
14
20
5
27
57
41
28
24
30
54
56
31
38
16
4
49
21
46
40
17
23
34
19
8
50
15
32
9
18
7
11
2
13
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 -0.73
11 -0.55
12 0.06
13 0.28
15 0.28
17 0.66
19 0.28
2 -0.43
20 0.36
23 0.66
26 0.66
27 0.06
3 -0.43
30 0.54
33 0.09
34 0.08
35 -0.15
36 0.12
37 -0.15
38 -0.15
39 0.57
4 -0.57
5 -0.57
6 -0.57
61 0.37
7 -0.57
74 0.15
75 0.15
76 0.15
77 0.45
78 0.37
79 0.06
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 29 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
3 28 31 32 hydrophobe
5 14 16 18 22 25 hydrophobe
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
0061F64D00000001

> <PUBCHEM_MMFF94_ENERGY>
88.6085

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18122918534303950443
11445158 3 17257087074634755085
11479125 193 17822011982357292437
13782708 43 15338555080811376591
14556957 393 18341331171425573085
15705408 1 17765398301316231679
20775438 99 16840193376134820854
21033648 29 14273462452913194154
21223535 225 18263382351622093188
21792964 463 18263357002782569175
22907989 373 17985014680444115250
25223398 141 17560509617089482686
3388396 114 18266184022544234084
57527585 21 18336840774453914387
6036956 94 17610935617132332844
6700243 42 17561086938325119709

> <PUBCHEM_SHAPE_MULTIPOLES>
739.82
14.78
6.65
4.27
2.8
5.03
2.03
1.25
19.7
11.8
0.59
0.65
-1.37
-11.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1511.805

> <PUBCHEM_SHAPE_VOLUME>
421.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6419973
  -OEChem-09031415243D

 28 29  0     1  0  0  0  0  0999 V2000
    2.6600    3.0350    0.3412 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.1941   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.6272    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    2.8620   -0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -2.8620   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.2933    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.6269   -0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.2696   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.5833    0.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9653   -0.8933   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6270   -1.0628    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.5343   -0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5999    1.8917    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -1.6725   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.6907   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.0702    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.0263    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.2779    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.7902   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.4250    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -2.0997    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.6013   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.9104    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.1872    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -1.2761   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.4439   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -2.0074   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    2.5775   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6419973

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
17
14
11
7
12
15
16
13
18
2
3
4
9
10
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.09
10 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 0.1
17 0.62
2 -0.56
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0061F60500000001

> <PUBCHEM_MMFF94_ENERGY>
41.4499

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187937225865552458
10608611 8 18409448068149395201
10967382 1 18051131397786006796
12403259 226 18340204193138956096
12403260 363 18339632438560619706
13140716 1 18193563499752855722
13294875 104 17319268940641091513
13583140 156 17170642705712545776
14026960 21 18265618864807959512
14648413 74 18338517417684618545
15219456 202 18337394837761355727
15375462 6 18338237188306510865
15442244 35 17979637836011971506
15775835 57 17914903259971662504
16945 1 18411980264844932198
17802600 8 18412260670380138872
18186145 218 18060146483038358328
19049666 15 18191030006082462939
200 152 18272642481194654207
21501502 16 18335703788993789875
21524375 3 18057325187598739254
22854114 111 18340771558466645624
23402539 116 18336259137308940335
23559900 14 18410848828730383443
2748010 2 18197783193657552886
3084891 72 17185028367778550711
3286 77 18334010627191952710
350125 39 18338803411099267512
7364860 26 18269840822018529630
7832392 63 18197218035916952337
81228 2 17895489054996707561
9709674 26 18410859832690160519

> <PUBCHEM_SHAPE_MULTIPOLES>
322.48
6.56
3.1
0.81
0.7
1.3
0.06
1.42
0.77
0.89
-0.2
-0.3
0.09
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.788

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6419931
  -OEChem-09031415243D

 14 14  0     1  0  0  0  0  0999 V2000
   -1.7580    1.4765   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.0093    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.0724   -0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.0909    0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.7339   -0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7809    0.7425   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.5282    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.0152    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.8561   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.9924   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.6007    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.3694    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.2312    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    2.0213    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6419931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.37
14 0.37
2 -0.57
3 -0.73
4 -0.49
5 0.36
6 0.57
8 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0061F5DB00000001

> <PUBCHEM_MMFF94_ENERGY>
11.535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17405707463648898823
20096714 4 18197775492596477204
21040471 1 18266743467534523388
23552423 10 18260554402987721806
29004967 10 17829609809414692739

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.51
1.53
0.66
1.05
0.21
0
-0.35
0.32
-0.85
0.06
-0.09
-0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.973

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6338099
  -OEChem-09031415243D

 31 34  0     1  0  0  0  0  0999 V2000
   -1.4195   -1.1563   -0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.9167   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.7105    0.1728 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6137   -0.0555   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810   -0.4367    0.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8691    1.6867   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0709    0.7880   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -1.7968   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.3216   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    0.8058    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -2.0105    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.7845    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    2.5819    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    2.1428    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    0.1964    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.0768   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.4841    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.3050   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.3442   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.1775   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.8709   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.6062    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.1894   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.0111   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.8829    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -2.2501    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.3943    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.0822   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    3.5724    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    2.7668    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.5618    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6338099

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.14
13 -0.29
14 -0.15
15 -0.14
16 0.71
2 -0.57
29 0.15
3 -0.81
30 0.15
31 0.15
4 0.42
5 0.27
6 0.41
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 1 4 10 15 16 rings
6 3 5 8 9 11 12 rings
8 3 4 5 6 7 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0060B63300000001

> <PUBCHEM_MMFF94_ENERGY>
41.3839

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122907791687947962
11132069 177 18338794512121806514
11769659 78 18408038519938446234
11806522 49 18265330796998719455
12251169 10 18195812860198806816
12382932 28 18270398287256184698
12423570 1 12348356912710572813
13024252 1 14636863032835667964
13132413 78 18341335569171708309
13140716 1 18339078168630738794
14178342 30 18121204391027300290
14787075 74 17626660853801431192
14817 1 10706492023132671524
15001771 113 18408604751252006993
15076042 46 18055636105530692560
15375462 189 18337122249314424579
15375462 478 18343299262478587399
15906896 17 17841419341818248765
16945 1 18197505021373568524
20525323 117 18196359339116275450
20559304 39 18268997664198299179
20645477 70 17974839872870983167
20653085 51 9439398068731854644
20871998 184 18059008380580788823
21296965 67 18411976983574112577
21501502 16 18263930930160767010
22112679 90 18129681784322184889
22445834 79 18410019801273818955
2334 1 18410012126188548134
23388829 49 18410298029323955324
23419403 2 18050246458329365852
23463225 33 18409732833202793502
23559900 14 18270391673634153458
2748010 2 16968867662769736589
34934 24 18410007698129974673
427121 178 15980360667882625881
598444 67 16973373470116071798
7364860 26 18125439966982611833
81228 2 18121219783641300145

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
4.63
2.47
0.95
1.15
0.45
-0.17
-2.77
0.71
-0.52
0.18
-0.06
0.2
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.205

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6338045
  -OEChem-09031415243D

 34 35  0     1  0  0  0  0  0999 V2000
    3.5942    0.1096    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    1.6539   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.6297   -0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -2.7163    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5663   -0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1029    0.4881   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.8288   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.6384   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -1.8667   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    0.8753    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.0282   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -1.9570    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.4723   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.8024    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -0.0445   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.3426    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    1.1434    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.5417    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.4150   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    1.7054   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.0270   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.0128   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.1415   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    1.2332    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.2902   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -2.4078    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.1028    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.4049   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277    0.2851    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    1.5941   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    1.9103    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    1.3058    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.0700    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -0.2409   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6338045

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
49
39
37
54
68
27
43
44
33
65
30
69
58
2
76
67
25
70
18
78
64
34
42
72
61
14
36
28
31
16
77
35
55
74
13
11
29
56
12
59
75
38
32
71
26
60
21
8
73
63
46
15
6
47
23
48
10
5
7
40
53
41
19
3
57
52
22
50
4
66
9
79
24
20
45
51
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.15
11 -0.15
12 0.08
13 0.81
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
4 -0.57
5 0.4
6 -0.14
8 -0.24
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 4 9 cation
5 3 4 8 9 12 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0060B5FD00000001

> <PUBCHEM_MMFF94_ENERGY>
36.96

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 15719393940782446541
11045977 3 15864073212699141332
11132069 177 18187085065567392982
12119455 92 18187079568146189744
12236239 1 17917990560163718349
12251169 10 18040718086431193272
12346645 44 18273216369939011859
12644460 14 18261106327849863002
13140716 1 18189620629913013168
13583140 156 16370989832864752342
13631057 29 18128527353443941647
14178342 30 18041862648498406171
14251764 18 18272927233726997970
14341114 328 17988647372113920331
14787075 74 18131067186021222233
15209294 21 18273214196738372704
15295992 7 17987796461788608792
15309172 13 18334855021893750780
15375358 24 17531247223771375359
16945 1 18261683596886229415
1813 80 17411631194514061222
20279233 1 17312828152250082307
204376 136 18336267924347518410
20600515 1 16081379513980922565
21524375 3 18271805752476417454
21682296 61 18044933477175143658
22079108 93 18201153355520429352
221357 26 10519704445876282075
22182313 1 17968929765753082046
22224240 67 18335701671806911443
22854114 59 18408323276280740024
23402539 116 17704066322083406076
23532345 42 17240774964400350087
23536379 177 16415482636593734212
23557571 272 16733541607370274453
23559900 14 16371850617325899434
2916195 48 17632288008578815640
298252 57 16702023088684454806
465052 167 17168153367994307320
474 4 18342178890126297305
474229 33 18336543906082461811
5104073 3 18189906314321515737
59755656 520 18272087214779521838
7808743 9 16127546865038974897
81228 2 17612576131493144930

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
9.72
1.79
1.3
6.6
1.35
0.31
-4.03
-3.28
0.99
-0.15
-1.13
-0.45
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.629

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6337640
  -OEChem-09031415243D

 32 35  0     1  0  0  0  0  0999 V2000
   -0.2528   -0.2867   -2.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.7853   -1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7090   -1.4239   -1.2306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315    0.5964   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.7478   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -2.0160   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.4260   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.9494    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.1323   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.4668    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.2537    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.3844    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.3307    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.9684    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.3784    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.9889    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.3621    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -2.1739   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.0063   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -2.6193   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -2.6699    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    2.2054   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.2909   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.9717   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    2.5013    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.2927    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    2.4450    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -2.3803    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.6273    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -0.7412    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.7390    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.6598    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6337640

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.36
2 0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.41
30 0.15
31 0.15
32 0.15
4 -0.14
5 -0.14
6 0.14
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 5 10 11 14 15 rings
6 7 8 12 13 16 17 rings
8 1 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0060B46800000001

> <PUBCHEM_MMFF94_ENERGY>
59.8142

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16773802488847679815
10948715 1 16702306745251350659
11471102 22 18186236251449515146
11640471 11 15839839834329880274
12011746 2 18124319294029765709
12202030 40 16009857343577668362
12251169 10 18411139116953598890
12382932 28 18341332210396188545
12400797 245 18187369843395001442
12423570 1 13134873533045189174
12491281 212 14261344752237355672
12633257 1 18122910828187596547
12696612 119 18409732863330770696
12716301 132 17321278809020342837
13024252 1 15358803522968796158
13571099 52 16415483705608061297
13764800 53 16343708771878878563
14617773 55 17629734985111924686
14787075 74 16901298859338322677
14817 1 14723887591562507277
15209294 21 17916851530789726856
15309172 13 18411971477769196954
15375462 478 18341049713512718747
15775835 57 17632859745486483794
16945 1 18271811168298386927
17844478 74 18040707044391931152
18186145 218 11959737078999057240
19868273 293 14189563148629495320
20361792 2 15791739606719035147
21421861 104 17319894889586547355
21524375 3 16702018656141074451
21731228 192 17918275346138429058
21731516 1 16298395634060326512
22112679 90 17268914980391601055
22445834 79 18410288146662190754
23388829 49 18196087961623606119
23419403 2 13920456277936211725
23557571 272 13335004054337028894
25 1 12750976441162004146
2748010 2 18050831244492268398
394222 165 17613192914693423873
427121 178 17273444779414409619
430814 3 16630244731707951106
5262128 65 11747221191203077282
549884 4 9655294787548852475
598444 67 17395855366980725943
81228 2 16951679182282160901

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.98
1.98
1.64
0.72
0.1
-0.4
-0.12
3.67
0.11
-0.45
-0.33
0.31
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.005

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6323218
  -OEChem-09031415243D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.5130   -2.2112    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.0237    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.9136   -2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.0289    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -3.5269   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    2.9201    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    2.6861   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.5985    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.6341   -0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.0495   -0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0631    0.1692    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1049   -1.1905   -1.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3615   -2.4617   -0.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3545   -1.1668    1.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7421   -3.1503    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.5643   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5187    1.9748   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.1418    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.0390    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    2.1800   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.9557   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    0.9159    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -1.3794   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -3.1702   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -1.4290    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.0436    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -2.5091    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -0.0610   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.4608   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1555   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.4422    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.0281    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.2528   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -1.2162    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -4.1519   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    3.2134   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    1.9754   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    1.5127   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    3.6387   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6323218

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
30
11
26
22
24
7
36
33
35
32
21
29
9
8
14
25
13
23
34
3
12
2
27
6
31
18
15
10
19
28
17
20
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.3
12 0.28
13 0.28
14 0.56
15 0.28
16 0.34
17 0.57
19 0.66
2 -0.56
20 0.06
28 0.37
3 -0.68
30 0.4
31 0.4
35 0.4
39 0.5
4 -0.68
5 -0.68
6 -0.57
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 7 8 19 anion
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00607C1200000001

> <PUBCHEM_MMFF94_ENERGY>
42.0263

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.167

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18265328593933425300
12592029 89 18342171129352385059
13132413 78 16824746959998285045
13134695 92 17616244785024788183
13464514 151 17906459826719611645
14142880 1 17678441181174584116
14787075 74 17469328032526183094
15490181 7 18340497732679242982
16945 1 18412554197029872274
20473742 2 17903907868984969903
20905425 154 17549815595299521092
21069387 34 14908185218598044180
21296965 12 18342184417870260159
21524375 3 18342449310010344349
23419403 2 17539732047001233699
238 59 18269548356399668413
2748010 2 18410018770582251752
3250762 1 18263658281247235595
45790113 53 18339370772168231330
474 4 18266173920912775169
5845 1 12053013134292423858
7364860 26 17979064995012773997
7832392 63 17044006093206484145
81228 2 17623847233515595818

> <PUBCHEM_SHAPE_MULTIPOLES>
359.66
5.02
4.11
1.35
0.6
0.43
-0.05
-4.14
-0.38
-1.77
0
0.82
0.55
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.439

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6178111
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
   -5.6938   -1.7340   -0.2356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -0.6455    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    1.4907    0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.0738   -0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.3069   -1.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.2214    0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.8606    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.3767    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -2.1013    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.7220    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.0936   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    1.3557    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -0.6702    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.1885    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.5961   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -1.4299    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.7967   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.0683   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.2368    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.2582   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.5990    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -2.2958    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -2.9819    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.9917    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    2.4510    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.4404    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.2008    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    1.1030   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -2.5144    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.7173   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    0.2588   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    3.0570    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    2.1816    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6178111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
37
40
25
23
27
31
16
30
22
18
13
28
6
32
9
12
35
39
33
46
29
36
8
34
19
21
38
15
47
17
26
3
20
24
11
45
4
10
44
43
7
1
48
5
42
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.1
11 0.71
12 -0.15
13 -0.15
14 0.55
15 -0.15
16 -0.15
17 0.18
2 -0.7
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.66
5 -0.85
6 -0.85
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 5 donor
1 6 donor
3 7 8 9 hydrophobe
4 2 4 5 11 cation
4 3 4 6 14 cation
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
005E453F00000002

> <PUBCHEM_MMFF94_ENERGY>
55.7661

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8862944995851133367
10354089 29 12967130523056980274
10447042 23 18411128147876462086
10465860 250 18342736278228913152
12236239 1 18113899342518726010
12815109 37 18412824685500987960
13167823 11 18334856087177794938
13288520 33 18411699876969519087
13862211 1 18341612672737030903
13955234 65 18053664956171248273
14115302 16 17967541189514036758
14178342 30 17773329945236992633
1420 369 18411140203828711978
14251752 14 17895467043326128733
14251764 18 18202007655529836689
14252887 29 17203336585053279004
14341114 328 12319734752423156447
15196674 1 18410573963713791410
15352361 1 18411418405855493027
15375358 24 17846780659114662621
17834072 14 18273497853389515064
17834072 32 9367340440223684939
18186145 218 14418143932163354796
200 152 18273212010889967787
20279233 1 17846222128677132271
20281475 54 18409172090678153885
20374829 77 18412544332228140343
20645477 70 18201163260015739781
20671657 53 18412267246165142009
21250096 35 18409446964569484778
21267235 1 18411426128549602043
21501925 9 18272652363481852856
22079108 93 13973672949446577566
22485316 2 18408603639145673216
22854114 59 15697993012247154570
23402539 116 18409725132632452117
23403322 49 18410011022719478819
23557571 272 17773604810813448660
23559900 14 18339069493277101977
3004659 81 18187085027445586590
3286 77 18409727391553128269
4214541 1 18410010996659745537
4921388 177 15936703661053504155
5104073 3 18129951182309536081
559249 180 18261387789783311811
573450 72 18336544915309813529
59682541 35 18200583835137360352
59682541 52 14635410689803035227
633830 44 11386656264157569266
67856867 119 18188776175050343084
76465 3 18411133649803161079
9709674 26 18193274328827383003
9971528 1 17531249435779792294

> <PUBCHEM_SHAPE_MULTIPOLES>
326.82
12.39
1.95
0.91
1.3
0.07
0.34
6.69
-0.57
-0.17
-0.38
0.77
-0.02
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.633

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5742832
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
   -5.0594   -0.8394   -0.6526 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    4.6427   -1.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.7723   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209   -1.9419    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.4446   -1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    0.4121   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.3439    2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.0909    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -4.0660   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -3.6379    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.6595   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -0.1311    0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.2414   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    3.1752    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    5.4491    0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.0792    1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6589   -0.7719    0.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4889   -1.6636   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.5635    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.3541    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.9704    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.8125   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.3945   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -1.1915    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.7374   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.9810   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -3.2437    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.3971   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.1193    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.2950    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.7599   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.0207    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    2.0773    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.0318   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.7071    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.1467    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.1684   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -1.7763   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.7233   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -2.3828   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.0625   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    2.5591   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -4.9811    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    5.3470    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    6.3779   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 35  1  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742832

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
94
164
196
135
217
214
188
91
191
172
170
71
145
180
176
190
49
182
121
103
208
207
95
157
200
160
225
192
158
117
134
167
212
113
175
210
109
47
195
142
138
59
154
83
215
54
46
171
224
185
90
116
153
193
222
165
70
174
104
186
69
137
51
130
197
32
128
209
131
219
29
84
57
74
220
63
181
163
183
17
108
67
159
161
155
110
28
97
147
151
43
216
204
201
115
189
73
62
173
132
89
199
102
203
18
26
79
218
125
166
221
118
77
202
37
12
112
98
42
184
169
178
162
206
58
33
68
213
223
99
129
177
10
48
123
120
156
122
127
41
133
114
140
141
78
101
150
179
143
80
72
61
44
96
76
144
8
92
107
149
30
194
11
93
64
19
124
187
205
45
88
139
119
126
14
152
40
31
168
198
50
85
146
75
55
16
86
66
35
23
211
5
39
60
53
20
7
136
148
13
38
65
56
87
15
34
81
105
22
100
1
106
3
82
21
111
25
36
24
9
6
27
4
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.62
10 -0.57
11 -0.68
12 -0.65
13 -0.51
14 -0.57
15 -0.88
16 0.31
17 0.28
18 0.75
2 -0.08
20 0.63
21 0.54
22 0.34
23 0.14
26 -0.11
27 0.66
28 0.46
3 -0.57
34 0.37
35 0.5
4 -0.68
42 0.15
43 0.5
44 0.4
45 0.4
5 -0.65
6 -0.65
7 -0.57
8 -0.22
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 donor
1 13 acceptor
1 15 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 14 15 28 cation
3 22 24 25 hydrophobe
3 9 10 27 anion
4 1 4 5 6 anion
4 11 16 17 18 rings
5 2 14 23 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0057A0F000000002

> <PUBCHEM_MMFF94_ENERGY>
45.1433

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.32

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17841135672835852672
11720765 8 18411127022342121572
12160290 23 17403772972267270640
12553582 1 18265072266169937858
12730499 353 17902805381065936625
12788726 201 17832169142219929876
13004483 165 18265889160428300122
13009979 54 17988379082444546761
138480 1 18409733975732802416
13899415 180 18338503145481881318
13911987 19 18044402589383896940
13955234 65 18196657508599152697
15664445 248 18335695053409949642
15775530 1 17607831674125523666
15842332 3 17915484833272661969
17539 30 17977665308241986804
1813 80 18271818873554235502
18335252 114 18265039264316507949
20626108 58 18271802372248010994
20775438 99 17834912630106362285
21478907 32 18193276282626188816
22033318 11 17840064843052349481
23559900 14 18340197613444354627
255183 313 17549275730795537312
376196 1 17538555913178567481
4017518 198 15960605527434237270
4409770 3 17615688436267516212
46194498 28 18187076312618995597
463206 1 18334019354344868290
59025328 239 18270382924089653766
5969126 39 18266736888504436654
6004065 56 18336262444412549122
6443956 14 18408041840486294812
653340 110 17833257633136191666
70251023 43 18408324402210986057
7164475 11 18046916970397229966
7399639 24 17324938434932007291
9981440 41 17617094045840552697

> <PUBCHEM_SHAPE_MULTIPOLES>
512.07
10.35
6.51
1.3
13.26
6.89
0.1
-9.48
3.27
-8.23
1.04
0.24
-0.17
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.004

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5702160
  -OEChem-09031415243D

 35 35  0     0  0  0  0  0  0999 V2000
    0.9743   -2.0460    1.1294 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    2.0420   -0.1265 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -1.7708   -0.0591 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    2.6356   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    2.2199    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.4437   -0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.5556   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -0.0455    0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.7639   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    2.7352   -0.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    2.7925    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.2488    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -1.8230   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -2.6490    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.2817   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -0.3562   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.8612   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -2.6761   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.3916   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    1.5750    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -1.9001   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -2.2316   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -3.7009    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.6014    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -3.3353   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.6841   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.7218    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.7547    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.9027    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    2.4619   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.7530   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    3.1700   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    3.3444    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    1.8754    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3935    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702160

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
78
289
127
94
21
19
343
101
34
57
296
110
304
87
200
287
35
292
100
17
109
282
204
24
299
277
288
219
99
6
77
225
257
31
111
69
203
112
233
279
56
202
166
340
156
301
250
16
122
224
119
221
227
241
239
7
276
347
61
148
36
81
283
251
79
9
92
103
280
124
207
313
302
261
307
218
51
318
286
155
281
167
352
23
209
266
113
39
27
171
80
312
143
116
208
182
13
344
43
240
230
192
134
179
201
268
135
58
175
222
220
97
211
291
30
193
358
72
335
186
114
123
1
82
33
95
236
129
334
348
180
37
147
164
234
133
169
117
46
64
108
284
310
297
141
132
246
263
106
149
356
247
53
198
70
45
333
107
267
196
137
243
73
337
184
104
325
357
4
341
271
66
158
226
157
265
152
217
252
32
228
346
309
238
338
89
44
237
183
5
145
26
242
14
170
71
12
322
270
128
49
20
321
115
162
215
38
323
349
249
290
18
121
67
140
131
74
223
88
160
181
350
126
353
60
306
151
336
86
65
102
41
163
264
8
3
174
178
25
40
144
262
273
176
83
185
195
331
210
68
303
105
293
355
231
260
278
295
305
130
294
317
22
188
90
154
342
319
199
214
173
327
75
320
85
96
120
11
205
259
76
300
197
2
244
332
125
159
254
146
98
345
190
177
189
150
274
315
326
187
42
59
93
47
29
194
258
212
269
339
245
161
153
172
50
311
168
330
232
55
285
216
253
62
63
165
28
48
351
235
91
142
308
136
15
248
275
324
191
54
138
329
118
139
229
314
52
298
255
256
84
328
316
206
213
272
354

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
10 -0.98
11 -0.85
12 -0.85
13 0.06
14 0.23
15 0.41
16 0.44
17 0.05
18 -0.11
19 0.5
2 1.63
20 0.55
27 0.15
28 0.4
29 0.4
3 -0.08
30 0.42
31 0.42
32 0.4
33 0.4
34 0.4
35 0.4
4 -0.65
5 -0.65
6 -0.64
7 -0.57
8 -0.85
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 11 donor
1 12 donor
1 6 donor
1 8 donor
4 1 13 14 15 hydrophobe
4 9 11 12 20 cation
5 3 7 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
005702100000000A

> <PUBCHEM_MMFF94_ENERGY>
44.4397

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18410577275202148265
11615756 256 18410013277208011638
12633257 1 18261382317810100558
14178342 30 18266447892396795560
14251764 38 18337953492768508672
14466204 15 18336815464596533658
16760501 71 18339088073611287329
17834072 32 18268712706346022467
19930381 70 17545879790517213875
20621476 7 18049449136542939473
21864079 5 18413106143519843239
22182937 141 18411705378828244515
22749437 52 18340480166199341441
23227448 37 18340206293926713471
23558518 356 18190184666366553303
350125 39 18411141359475341667
474 4 18334010601084824643
5048184 11 18410018766303284149
5939293 188 18340201878410234854
7832392 63 18410853222714542446

> <PUBCHEM_SHAPE_MULTIPOLES>
376.53
8.95
4.09
1.03
1.64
1.23
-0.25
3.53
-0.33
-0.26
-0.18
-0.04
0.16
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.079

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5702063
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    0.0307   -2.2984   -0.4019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.8158    0.0701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.0622    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.7658   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    0.5414   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -1.1133    0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.2164   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.1582   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    1.1049    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -1.6444    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    0.6188    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.7558    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.7261   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.1187    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.7125    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.2972    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.1342    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.7213   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.0260    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    1.4349   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.5526    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -1.6207    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702063

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.3
14 0.55
15 0.15
16 0.15
17 0.15
18 0.06
19 0.4
2 -0.18
20 0.4
21 0.4
22 0.4
3 -0.45
4 -0.45
5 -0.85
6 -0.85
7 0.09
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
1 6 donor
4 4 5 6 14 cation
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005701AF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.217

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412263904674882126
10608611 8 18335135384658898957
11471102 20 18411415098672444964
12032990 46 18339364037833870070
12251169 10 18411697698972759134
12346645 6 18342176661164604980
13140716 1 18194672899007114416
13380536 305 18411704322350490796
13922767 16 18411416206784563265
14251717 144 18412261718478597207
14252887 29 18059295362322926630
14325111 11 18410574006816211205
15375358 24 18334294232752114391
15501101 241 18260548917966299452
16945 1 18338785797854559494
18175812 5 18187365445643778951
18186145 218 18273224100869614601
193761 8 18051127300840620806
200 152 18130780158184333301
20201158 50 18336267847259880675
20279233 1 18260271832904899531
20606313 2 18411136913862248500
20645477 70 18411978023346887495
20671657 1 18266745855905975452
20871998 22 18126850396031141350
21501502 16 18124025991050887750
21730867 7 18408323284907487413
221490 88 18335710489058551170
22959321 4 18410294752553883419
23402539 116 18201991127794185102
23402655 69 18342173349818783245
23557571 272 17168139023504970733
23558518 356 17686331371700318552
2748010 2 18123737674412788316
3060560 45 18272934899452558310
33824 294 18409165489318837715
581208 293 18412258445555197111
69090 78 18411132554660632951
7364860 26 18412826923516949004
8809292 202 18186807971758108747
9709674 26 18410017641422792135

> <PUBCHEM_SHAPE_MULTIPOLES>
271.93
7.31
2.33
0.66
8.56
0.41
0
0.49
-0.9
-1.61
0.1
0.02
-0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.437

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5481173
  -OEChem-09031415243D

 59 62  0     1  0  0  0  0  0999 V2000
    1.0795    1.7596    0.9147 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    3.7875   -0.3641 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.0824   -2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.8099   -0.7152 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.7186   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.1004   -2.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -1.5546    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -4.8365    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -3.4930   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.1589   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    1.0695   -0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    0.3798    0.9514 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.5793    0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.5079    0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    2.8764    1.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.5354   -0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1754    1.2254   -1.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4929   -0.1266   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.4678   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.0579    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.3179    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -0.5546    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.8041   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.5223   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.4682   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    0.3209   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    1.2590    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    1.5802   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.1901   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976    2.1520    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    2.1135    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -2.6576    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.7388   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -2.1690    2.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -3.2063    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -3.6773    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    2.6160    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    2.2578   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8732   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.1719    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.1822    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.3732    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -1.4974    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.7803    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.4184   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.2299    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.1501   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.8631    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    2.8023    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    3.0235   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -1.4623    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -1.6562    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.0041    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -2.5010    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -3.4338   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -4.1295    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074    3.7465    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7144    2.2116    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -5.4768    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  8 59  1  0  0  0  0
  9 36  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 42  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
5481173

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
25
45
39
20
13
47
8
38
31
22
21
23
24
17
15
44
27
48
28
41
5
30
16
34
40
12
36
6
46
42
26
43
4
29
9
10
37
33
19
35
3
11
7
18
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.45
10 -0.39
11 -0.65
12 -0.21
13 -0.51
14 -0.57
15 -0.88
16 0.44
17 0.28
18 0.58
19 -0.14
2 -0.08
20 -0.28
21 0.37
22 0.63
23 1.05
24 0.63
25 0.54
26 0.21
27 0.21
28 0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.34
33 -0.11
36 0.66
37 0.46
4 -0.9
42 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.15
57 0.4
58 0.4
59 0.5
6 -0.57
7 -0.22
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 11 donor
1 13 acceptor
1 15 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 14 15 37 cation
3 32 34 35 hydrophobe
3 4 5 23 anion
3 8 9 36 anion
4 10 16 17 18 rings
5 2 14 28 33 37 rings
6 1 10 16 19 20 21 rings
6 12 26 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0053A2D500000001

> <PUBCHEM_MMFF94_ENERGY>
88.7867

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18343297068230652548
11093857 5 18262536882429760826
11112241 14 18271241621755279391
11578080 2 18341612603152397666
13726171 33 18043837435680236252
14020679 6 18411978044769132385
14395042 24 17749965478979516243
14856354 85 18187361069067063756
15361156 5 18272929427569790628
15444296 121 18335421313406133580
16110190 28 17967253104587958348
21033648 29 18337401465185978891
22122407 14 17203608189821201752
3383291 50 18260834843262858787
3882209 13 17762328519922417543
4073 2 18412825784986235402
4403749 210 18199740518145389888
4938544 92 18410008879193168632
5080951 261 17749937972985032623
508706 21 18336836372123582799
5265222 85 17972068939964306599
5364581 5 18264768946842295272
6009941 240 18342175570491312624
6086070 43 16343691158645141912
6691757 9 18187361043745431513

> <PUBCHEM_SHAPE_MULTIPOLES>
698.17
18.71
4.71
2.11
15.77
3.96
0.4
-17.55
-8.65
-8.5
-1.78
0.38
0.42
2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1475.5

> <PUBCHEM_SHAPE_VOLUME>
395.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5474706
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
    4.1452    0.4315   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.9614   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.6754    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.6242    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    2.0078    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -0.5032    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.1803    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    2.1238   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -0.3225    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -1.2826   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.7587    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.4526    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -2.1210   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.0633   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -1.5124   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    1.8451    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    2.2380    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    2.7524   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    3.0355   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    2.1940   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    1.0472   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.8395    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -1.3773    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.4327    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -1.4211   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -3.1979   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -2.1099   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    2.3033   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    2.1605    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.2301    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5474706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.42
11 -0.15
12 0.14
13 -0.14
14 0.08
15 -0.15
16 0.28
2 -0.87
21 0.4
22 0.15
26 0.15
27 0.15
3 -0.62
4 -0.14
5 0.14
6 0.17
7 0.01
8 0.37
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 3 4 6 7 10 rings
6 2 4 5 6 8 9 rings
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0053899200000001

> <PUBCHEM_MMFF94_ENERGY>
48.7295

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16897646291229921278
10498660 4 18409449172024822164
10608611 8 18337670806621628492
10967382 1 18339080500760894448
11132069 177 18408882910635563833
11806522 49 18337951315668657935
13140716 1 17905895025634909371
13380535 76 18409449206605970010
13897977 150 18338795602653271789
14144814 61 18410012104702941418
14325111 11 18410575041718693696
14787075 74 18191024706203673915
14897335 6 18411133615443286316
15196674 1 18410856542465201634
15219456 202 18339081492914216103
15375462 6 18411418401565651071
15442244 35 18050285864917751962
15536298 74 18342176622826592158
16945 1 18335995253948392943
17492 89 18337670819554769763
18186145 218 18200320905180735876
19591789 44 16028472504779579779
20449540 30 18343023259512154313
20510252 161 18341897393853981569
20645477 70 18200591384867388287
21267235 1 18410865355828251022
21501502 16 18338796697917268659
21524375 3 18341050808998443506
221490 88 18338806610934370506
2334 1 18411137991714332547
23366157 5 18041565715866312162
23402539 116 18339070592260864871
23402655 69 18270106917313290229
23463225 33 18335700486311515378
23557571 272 18272381883468153631
23559900 14 18197773298369673642
25610 137 18411140251115050091
2748010 2 18338802186917115031
3312278 4 18412546496480265905
335352 9 17978510832219341366
474 4 17169274947860791940
4990 188 18060149721554417790
5104073 3 18409730629668209331
57096353 35 18411698815664250119
58051976 378 18413103935795721084
6333272 397 18336547226434878136
7364860 26 18269556031727980078
9709674 26 18410862044519352574

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.05
2.36
0.62
1.59
0.21
0
1.49
-0.14
-0.14
-0.06
-0.03
0.03
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.159

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5460339
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
   -0.0791    0.0454    1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    2.1682   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -0.4611   -1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.1797    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.2956   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.6245    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.1203    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    0.9376   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    2.1903    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    1.0769    0.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6028    1.6614   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -0.5854   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -1.4897    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -0.5210   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.9934   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -0.5974    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.1763    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    0.1491   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -1.9848   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.9920    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -2.6840    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.9837    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    1.9935   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    1.8974   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.8349   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    1.9124    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    3.2849    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.0534    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.3338    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631    2.0159   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    2.0218   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -2.4218    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -1.6232   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -1.3555    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    0.3806   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.3105   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -0.8445   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    1.2855    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    0.8454   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.8419   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.0413    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.3866   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -2.5466   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -2.5539    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -3.7697    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.9686    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460339

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
6
15
25
54
5
44
51
31
43
36
39
9
37
34
63
28
53
20
48
40
14
61
52
35
23
19
55
30
17
59
22
4
12
24
3
58
50
45
11
47
56
57
8
13
32
62
42
2
29
10
33
21
41
38
49
16
27
26
60
46
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.28
11 0.06
12 0.09
16 0.08
17 0.28
18 0.42
19 -0.15
2 -0.68
20 -0.15
21 -0.15
28 0.36
3 -0.57
4 -0.9
43 0.15
44 0.15
45 0.15
46 0.4
5 0.27
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
4 5 13 14 15 hydrophobe
6 6 7 9 11 12 18 rings
6 7 12 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0053517300000001

> <PUBCHEM_MMFF94_ENERGY>
50.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10613725 11 18259703385235038278
10835480 77 18342734152900980032
11315181 36 18334579074935770912
12555020 224 18411133636786572415
12954195 1 18272369755145199809
13668630 136 16415202295203521156
13941206 138 18113335293355014019
14251740 79 18343023281033996067
14251752 14 18187643579484268186
14341114 328 10375871874963922662
14347332 77 18339924947409105751
14573314 32 18342178856209371900
14790565 3 17835810694229295833
14848160 23 16845570894732962062
15099037 51 18409167701326793096
15183329 4 18408322160090331530
17349148 13 14189578550577572896
17492 89 18120374516824101858
17834072 8 18409727374220161102
17844677 252 18263652912590616072
17870717 6 18272101495171137206
18222031 100 15267348427247524208
19489759 90 18202001010355638432
19958102 18 18335416825138741078
200 152 16487539143335016811
20645477 70 17275109418891782724
21267235 1 18409168853116578259
21637258 2 15194990718227509629
22122407 14 15430039820903172085
2215653 11 18272931631014029206
22849339 104 18265069061781905062
23198884 109 18408321077426146741
23402539 116 18342736291055974501
23559900 14 18270391819062181288
300161 21 18114178662265684594
3004659 81 18187646869835619810
32948 21 18333450950240903286
4073 2 18115028619256287866
4214541 1 18410576197455435984
44062 13 18341614857962794078
5283173 99 18413388718261551912
559249 180 18410008797995270754
59755656 215 18341330020237368959
59755656 520 17022906739983683155
633830 44 16950285160973858112
960060 61 18186810188609852510
9709674 26 18194962069958428073

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
14.84
2.37
1.03
18.27
0.41
0.28
-0.15
4.64
-2.16
-0.23
0.31
0.09
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.426

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5458656
  -OEChem-09031415243D

 36 37  0     0  0  0  0  0  0999 V2000
    4.1688   -3.4599   -0.3277 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    3.3607    0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.9559    0.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.3895    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.2770    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.6617    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.5432    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.0399    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.6493   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.2724    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    2.8594   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    3.9856    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.0674   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.5456    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -1.5248   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -2.1477    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -2.2739   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -0.3444   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.8444   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    2.6834    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    1.5406    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.3476    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.0815   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -1.1814    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    2.4911   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    2.0759   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    3.6766   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    4.8293   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    3.2816    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    4.3924    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    0.4644   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.6470    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.6132   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -2.7239    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.2761   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.1791   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
1
12
18
7
20
11
2
16
6
17
8
19
9
5
10
4
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.27
12 0.27
13 -0.15
14 0.16
15 -0.15
16 -0.15
17 0.11
18 -0.15
19 0.16
2 -0.81
22 0.15
23 0.15
24 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.06
5 0.41
6 -0.29
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 cation
1 3 acceptor
6 3 8 13 14 18 19 rings
6 7 9 10 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00534AE000000003

> <PUBCHEM_MMFF94_ENERGY>
62.9363

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16015439598134346192
107951 10 17317044977111968488
11045515 52 18189901911526330132
11101153 10 18265907865686042822
11578080 2 17315049126672222988
121448 382 17335609190884171109
12363563 72 18268709420227146575
12553582 1 18192713349963848611
12707595 3 18335980879030794715
12788726 201 17541933196180999299
13134695 92 18410853235456461238
13140716 1 18053383494195015952
13257819 37 17396711246720505772
133893 2 18338248140373207768
13681431 1 18412256220799243016
14508225 48 18124303922552842404
15502722 9 18266176308834937837
16945 1 18340768242572506032
17539 30 17835794205907251460
1813 80 18059021574725908750
18915476 22 18265052608051415235
200 152 18042976371635595514
20361792 2 18271239413883775703
20567600 347 17906729559255592351
20600515 1 17843413877296108897
20645476 183 17469597868347340708
20645477 70 18339629144938135775
20671657 53 18339642235376032947
21304303 282 16820489685715024732
21524375 3 17761204818758410921
22112679 90 18052561888315273096
2255824 54 18342176699909306071
23114952 82 18261386789045369645
23175994 123 18337110047497251503
23402539 116 18195249910420134166
23419403 2 17027640137435880020
23557571 272 17908979912145268766
23559900 14 18408876335478425115
23598288 3 17615443292345114656
458136 41 18049174546493386145
6049 1 17967533484986208125
6138700 20 18339646737314298364
633830 44 17698466629817886593
6669772 16 18053106400549326876
6786 2 17759535751817835668
7364860 26 18339359772429990249
81228 2 17765993904904099385
81539 233 18192424401564421509
84936 31 18339635767081250589

> <PUBCHEM_SHAPE_MULTIPOLES>
386.99
6.93
4.42
1.38
3.39
6.14
0.15
-7.74
1.07
-5.63
-0.06
0.23
-0.09
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.892

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5392245
  -OEChem-09031415243D

 52 57  0     1  0  0  0  0  0999 V2000
    1.6931   -2.0481    1.5192 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931   -2.0478   -1.5199 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6281    0.5252    1.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.5256   -1.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.7656    0.7247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3014   -0.7654   -0.7249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9462   -0.7667    1.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9461   -0.7663   -1.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2035   -2.0233   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -2.0238    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    0.4605    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.4609   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.1969    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -2.1972   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    1.0371    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    1.0369   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.9914    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.9922   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.1796    2.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.1781   -2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    2.1659    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    2.1659   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.1029    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    2.1037   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    2.6954   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    2.6950    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.7840    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.7832   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.9745   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -2.9409   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.9753    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -2.9413    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -3.2009    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.4936    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -3.2013   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.4942   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.9008    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    0.9011   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    0.5495    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.5505   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -3.1553    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -2.1303    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -1.4009    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -2.1283   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -1.3994   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -3.1537   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    2.6351    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    2.6353   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    2.5069    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    2.5081   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    3.5643   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    3.5639    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5392245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.81
11 -0.14
12 -0.14
13 0.27
14 0.27
15 0.1
16 0.1
17 -0.15
18 -0.15
19 0.27
2 -0.81
20 0.27
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.87
37 0.4
38 0.4
39 0.15
4 -0.87
40 0.15
47 0.15
48 0.15
49 0.15
5 0.14
50 0.15
51 0.15
52 0.15
6 0.14
7 0.64
8 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 cation
1 2 cation
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 1 5 6 7 9 13 rings
6 11 16 17 22 23 26 rings
6 12 15 18 21 24 25 rings
6 2 5 6 8 10 14 rings
6 3 5 6 7 12 15 rings
6 4 5 6 8 11 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0052477500000001

> <PUBCHEM_MMFF94_ENERGY>
109.7541

> <PUBCHEM_FEATURE_SELFOVERLAP>
64.212

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17545661854875814701
10863032 1 14689516694774662806
10948715 1 17978552776859735461
11244481 83 17536633666241881793
11421498 54 18120658191404446643
11578080 2 16753170157442506369
11640471 11 18410854360622425889
12403814 3 17199705035285053348
12788726 201 18201717414203173245
13009979 54 18196623316101225882
13134695 92 17462293425893015513
133893 2 17894623769178342894
13965767 371 16903824961844629673
14142880 1 18193573378394277997
14817 1 12743718642184889008
14955137 171 17905074485318935058
15664445 248 17270308035880153845
16945 1 17834444190143150407
18981168 100 17560534935773830113
21330990 113 16625511450478424471
21524375 3 18122660272649398053
21756936 100 17464576295965000692
229495 10 17340175277975082270
23419403 2 16395690357203467874
3493558 16 17690225643679907424
350125 39 18194430894146662571
35225 105 17906494164930538824
394222 165 16591933524817781680
497634 4 17767358524137658714
68419 9 18343580750292688066
6992083 37 18050824655442710938
70251023 43 18270687574684357990
81228 2 17690873432222313080

> <PUBCHEM_SHAPE_MULTIPOLES>
515.14
4.43
3.55
2.71
0
0.15
0
2.03
0
0
0
0
-0.5
-3.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.776

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5388962
  -OEChem-09031415243D

 55 56  0     1  0  0  0  0  0999 V2000
   -1.4521   -1.8773   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -2.7213    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -1.9835   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.8301    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    2.3888   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -0.1865   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.3737   -1.9552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.6733    1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3860    0.5019    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    1.2547    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    1.0858   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -0.8014   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.0689   -1.9189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4593   -1.8399    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.0526   -0.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2212   -0.2856   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.5230   -3.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.1041    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    1.5565   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.2982    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -1.5422    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    0.5818   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    3.2158    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.9147    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.2092   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180   -1.0392    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    3.3475    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -0.9932    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.2009    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.1408    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    2.3048    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    0.7818   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.8814   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.0810   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.0103   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.4313    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.0682   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -1.3669   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.1976   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.5988   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.3403   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.0025   -4.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.1875    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.3492    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -3.4924    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.2321    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.5551   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    3.6407   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    3.7484    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610   -2.8869    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.8906   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644   -1.3294    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    2.8736    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    2.8466    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    4.3993    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5388962

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
7
31
32
27
12
13
26
5
34
20
22
6
25
16
3
24
23
11
29
2
19
28
17
9
4
30
21
8
18
33
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
11 0.3
12 0.57
13 0.33
14 0.66
15 0.33
18 0.14
19 0.66
2 -0.65
20 -0.14
21 -0.15
22 -0.15
23 0.28
24 -0.15
25 -0.15
26 -0.15
3 -0.57
37 0.36
4 -0.43
45 0.5
46 0.15
47 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.66
7 -0.9
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 14 anion
5 6 8 9 10 11 rings
6 20 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00523AA200000001

> <PUBCHEM_MMFF94_ENERGY>
54.0411

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 15574710279441193893
11045515 52 17240758450800068292
11089746 13 12967125004783562750
12422481 6 17775573000898261556
12596602 18 18333734624251445434
12633257 1 17913796035358258595
12788726 201 18201447960856183888
13103583 49 18410302401648005907
13782708 43 16226320423132226106
14251764 30 18113334219876388010
14674994 50 16879091765684555954
15183329 4 11815898942547956978
17349148 13 13190343427221791710
17780758 139 18409164394144076578
17980427 23 15410325688965049129
1813 80 18334021592459861388
19319366 153 17547021083376531109
19958102 18 11819271119114824192
21033648 29 16343439340106438787
22182313 1 17345484673997735940
22950370 63 18186519908612503286
23559900 14 17896314908561942365
2838139 119 12103851146326228498
392239 28 18412554192739926866
4015057 19 14779564399783096556
4409770 3 18262791844873910573
484985 159 17897154728601649234
497634 4 18040998397962455460
5104073 3 18339654437510068169
5283173 99 7853274420610605126
6009941 240 18187079521117963709
7226269 152 18341047398573293337

> <PUBCHEM_SHAPE_MULTIPOLES>
516.34
15.02
2.85
1.99
23.18
1.91
-1.04
-7.57
6.6
-2.56
1.41
-2.04
-0.31
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.32

> <PUBCHEM_SHAPE_VOLUME>
296.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5362119
  -OEChem-09031415243D

 60 61  0     1  0  0  0  0  0999 V2000
    1.0405   -1.2700    1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -4.3943    1.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.4665    1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.7266   -2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    2.5733   -1.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.6271   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.9262    0.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    6.2530    1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -3.0612   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1847   -3.5665   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.1798   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -2.3632   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.5689    0.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -0.8576    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.5070    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.4118   -0.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2266    2.9644    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -3.2429    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.3497    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    3.9341    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.2003   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.3644   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    5.3892    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644   -0.3334   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070   -1.5200    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.7301   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -1.6431    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    0.6069    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537   -0.5798    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -3.5132    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -4.4516   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -3.8086   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.9643   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.2809   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -2.3984   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -2.3133   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6677   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.4403    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    1.1875    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.5967    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.5953   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2953    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.0320   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.2777    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.3517    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    3.6258    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.8489    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.4416   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -1.1811   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    5.7083    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    5.4936   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -4.5324    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    5.9813    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    7.2116    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -2.3546    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    1.6604   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.3489   -3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182   -2.5668    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133    1.4351    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2227   -0.6756    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 57  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362119

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
3
29
5
23
22
27
12
18
17
33
14
30
2
13
7
25
9
4
16
21
19
10
24
32
31
20
28
8
15
11
6
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
11 0.3
13 0.33
14 0.57
16 0.33
18 0.66
2 -0.65
21 0.14
22 0.66
23 0.27
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.65
40 0.36
5 -0.57
52 0.5
53 0.36
54 0.36
55 0.15
56 0.15
57 0.5
58 0.15
59 0.15
6 -0.66
60 0.15
7 -0.9
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 18 anion
3 4 5 22 anion
5 6 9 10 11 12 rings
6 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D1C700000001

> <PUBCHEM_MMFF94_ENERGY>
48.8707

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.087

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18270976707914278376
12107183 9 18124884461115142833
12596602 18 15194985121617071831
12633257 1 17846492609171165951
12788726 201 17617114507718455672
13533116 47 18411992368885432233
13540713 4 17969202509267508501
13757389 114 17327466225002304116
13955234 65 18410009970078055720
14347424 109 18411141325648327761
14565420 104 18197213874062351776
19319366 153 17986671673867455961
1979834 28 18116152349667134133
21049683 271 18333737901507034828
21365058 113 18058188140806608502
22182313 1 17822836642253226661
22950370 63 17968105162339886527
23559900 14 18412262805627542985
249999 5 18340488975156517480
3004659 81 17895768278709825231
3178227 256 18338792420905711544
3411729 13 18270401718930019697
3421961 26 18335139782715712667
4058900 60 18124604329619676984
5104073 3 18340217341041288417
5219985 13 17907014332873369904
58260988 587 18267029525220591009
621550 34 18261946465901694237
6697151 62 18195222457168045861
9841814 1 18342454803363095578

> <PUBCHEM_SHAPE_MULTIPOLES>
552.52
14.36
6.61
1.78
33.17
8.35
0.86
-3.59
-4.68
-17.35
-2.57
-1
-0.64
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.028

> <PUBCHEM_SHAPE_VOLUME>
318.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5362065
  -OEChem-09031415243D

 45 47  0     1  0  0  0  0  0999 V2000
    1.2677   -2.0984   -1.6772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -2.3528    0.1605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.2225    2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.1624    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.4208    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.0409    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.9893   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    5.1208   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    3.5080    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.0514    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.0612    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.3767   -0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -0.0475   -0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -0.7317   -1.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -2.2103    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4316   -1.6758    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4887   -0.6447    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.6827   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.1351   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.1940   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    0.3269    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -0.3095    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.9029   -1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.2174    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -0.8066   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.5511    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.7880    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -0.9126   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    3.2427   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    3.9346   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -3.1569    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -2.3871    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.1843   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.8725   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -3.1625   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -0.7462   -2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.5753   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9879   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.4782    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -2.3784    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    3.0834   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    3.8723   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9245   -1.4262   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586    0.1046   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    5.5940   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 45  1  0  0  0  0
  9 30  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 33  1  0  0  0  0
 12 24  2  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 28  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 27 40  1  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362065

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
28
20
27
8
26
23
12
13
33
25
3
7
31
15
16
14
24
19
2
17
9
22
6
29
18
5
30
21
4
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.45
10 -0.39
11 -0.65
12 -0.51
13 -0.57
14 -0.88
15 0.44
16 0.28
17 0.58
18 0.12
19 0.37
2 -0.08
20 -0.14
21 0.71
22 0.63
23 -0.15
24 0.54
25 -0.3
26 0.14
27 -0.11
28 0.46
29 0.34
3 -0.57
30 0.66
33 0.37
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.65
40 0.15
43 0.4
44 0.4
45 0.5
5 -0.57
6 -0.57
7 -0.22
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 11 donor
1 12 acceptor
1 14 donor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 13 14 28 cation
3 4 5 21 anion
3 8 9 30 anion
4 10 15 16 17 rings
5 2 13 26 27 28 rings
6 1 10 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0051D19100000001

> <PUBCHEM_MMFF94_ENERGY>
68.9138

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263078821138711413
10670039 82 18260838042907161036
12156800 1 14782032798718167661
12236239 1 14620798219209681011
12788726 201 18041840597978182665
1361 2 18270679895234437365
13782708 43 17988368070349262510
14725015 67 18335968823310867848
14790565 3 17617089206230723517
14840074 17 17988923405446311967
15475509 8 18341053996328439749
15664445 248 18409727374557790739
15961568 22 18336267933486618676
167882 2 17973443501514229141
17492 54 18189909780075682396
1813 80 18342460344329576975
20511986 3 16226318313628615055
21285901 2 18272089375089685476
21344244 246 18051136083922082461
235170 7 18129943369162910230
23522609 53 15553064297194340451
23557571 272 18339931415344438687
23559900 14 18337944719062673321
24771750 20 17825682320232838517
3298306 158 17756718794279998093
4017518 198 17548703332304915772
46194498 28 18202569467090104028
532947 4 18118685658901508345
54039377 194 15123522372011758206
6287921 2 17986663973027452241
6669772 16 17762631976419864981
6913067 236 18271798012787529898
7399639 24 18130213887931100202

> <PUBCHEM_SHAPE_MULTIPOLES>
559.09
13.68
4.02
1.84
9.09
7.36
-0.33
-8.37
5.02
0.81
1.78
-1.39
-0.49
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1167.78

> <PUBCHEM_SHAPE_VOLUME>
318

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5360696
  -OEChem-09031415243D

 45 48  0     1  0  0  0  0  0999 V2000
   -4.0904    0.2476    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5874    0.4722 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    0.7299    0.7392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9994    0.6523   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1891   -0.8185   -0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2668   -0.1262    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.2128    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.6099   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.1168    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.3379   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.5603    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    3.1691    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.0500   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8713   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.4623    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.9513    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.4389   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -0.1153    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -1.0609   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -0.3827    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.9800    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.8577   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.1625    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.3475    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.5204    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    2.3480    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.3280   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.5568   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -2.4321   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.9894   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.0208    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -2.1565    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    4.1990    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.9692   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6952   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.4105   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.1822    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -3.5996   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -3.3999    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.9612   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1869   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -1.5470   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.4632    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -0.1387   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.0228    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.27
14 -0.14
15 -0.15
16 0.27
17 -0.15
18 0.08
19 -0.15
2 -0.81
20 0.28
3 0.14
37 0.15
41 0.15
42 0.15
5 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
6 2 3 4 5 6 11 rings
6 3 4 5 9 10 14 rings
6 3 4 7 8 12 13 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051CC3800000001

> <PUBCHEM_MMFF94_ENERGY>
65.3106

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.062

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18339076102741212184
10863032 1 17680434643290057828
10948715 1 17829336031119817636
11086676 242 18271800168924175658
11578080 2 18125982902900741360
12326174 3 17896017997013996320
12423570 1 17261073963636728704
12644460 14 18268166386527012019
13004483 165 18120362169204692954
13009979 54 17916042182366981643
13134695 92 18340754966960670925
13140716 1 17981882252803612713
13583140 156 18186799214952742643
141345 1 10332548342206789404
14713325 29 16535684889643177180
14817 1 15589414916012189136
14955137 171 18339359777215626912
16945 1 18261684769480983372
17093844 170 17188135592002756433
17349148 13 17703211972095776543
17357779 13 17840286844677869069
17980427 23 15337397230077614585
1813 80 18266746775081789446
19765921 60 17979929524410654744
19930374 2 17330561942907356860
20233049 118 17632867446399865905
20511035 2 17702937166443790127
20559304 39 18343864437436051593
20600515 1 18129104424500291014
20645476 183 18199753716326832375
21041028 32 18262513689389402548
21524375 3 17466778703311422004
22112679 90 18049462352294173432
2255824 54 18337110171687150351
23419403 2 18053351376509002800
23559900 14 18408041819138312099
25 1 18045228377686540188
2748010 2 16179635978811643801
298252 57 17912943956200319124
31174 14 18187642535601227381
404807 14 14566433773760924322
430814 3 17830165071513882268
474 4 18044939227603388461
54040823 5 18337966639774268878
6442390 28 17541962217465195587
6786 2 17319603540131427532
7364860 26 18337670918332878760
81228 2 17835811797977166840

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
5.6
3.06
1.56
9.27
1.48
-0.17
-2.06
-0.35
-3.16
0.37
-0.63
-0.08
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.303

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5360515
  -OEChem-09031415243D

 48 53  0     1  0  0  0  0  0999 V2000
   -2.5638   -0.1622   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    2.7343   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.7975   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.7316   -0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.5248    0.0749 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4795    0.6641   -0.5848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1507    1.5658    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3178    0.7397    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8429    1.0698   -1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5661    0.3527   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.6157    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.0766    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -0.2191   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -0.5759    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.2606    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.0205    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    2.7886    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.0078   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.8586   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.0651   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -0.5357   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -1.2826   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.4714    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -2.2639   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.9757    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.3679    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    1.6683   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.3598   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.2696   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    1.2637    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    2.7898    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -1.2802   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -0.1841   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.3019    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -1.2889    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.5997    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.0375    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    3.6795    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    3.1145    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.9065   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -0.9587    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -0.0372   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -1.2810   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -2.2110   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    3.0641   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -3.0269    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.9215    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -2.0953   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 45  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360515

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
11 -0.14
13 0.27
14 0.14
15 -0.14
16 0.37
17 0.06
18 -0.19
19 0.45
2 -0.68
20 0.08
21 -0.2
22 -0.2
23 -0.15
24 0.08
25 -0.15
3 -0.57
4 -0.53
40 0.1
41 0.1
42 0.1
43 0.1
44 0.1
45 0.4
46 0.15
47 0.15
48 0.45
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
5 1 6 9 11 20 rings
6 11 15 20 23 24 25 rings
6 5 6 7 8 10 13 rings
6 6 7 8 11 14 15 rings
6 6 7 9 12 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0051CB8300000001

> <PUBCHEM_MMFF94_ENERGY>
90.0301

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.895

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18267589004961529167
10863032 1 18342170012660855498
10948715 1 18122066403284188369
1100329 8 18410578387789095481
11315181 36 18408887326911334078
11578080 2 16412987844193709856
12035759 4 17240473758380999594
12293681 4 17917437484134759529
12423570 1 12139163079049058181
12788726 201 18335977635987718763
13134695 92 17839182158015226151
13140716 1 18201724002366955625
13544653 18 18268997668678103662
13583140 156 17704067383536206118
13994607 96 13840270277591013854
14251740 79 18261110777035113018
14713325 29 18130795524838930854
14790565 3 17978229353117182768
14866123 147 18409171008890084939
15209289 33 18334576854089447899
16752209 62 18115012104242196003
16945 1 17970600043947819721
1813 80 17273436039350991556
200 152 14045447904962073476
20775438 99 16681731897810877879
23402539 116 18411134715044682500
23419403 2 17417803015009165049
23557571 272 18341615931978619166
23559900 14 18411976945879515928
2748010 2 17104232357976976155
3027735 51 18409174298582072890
3178227 256 18264506018093408585
394222 165 17391624485203103497
4058900 60 17829046507912808609
4921388 177 18335991895816743430
5845 1 11002026214804448553
59755656 520 18337105645271623237
70251023 43 17912625093712879063
9709674 26 18338793550212720816

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
7.67
3.09
1.52
13.29
0.56
-0.13
2.09
2.3
-3.89
-0.79
-0.13
0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.767

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5359476
  -OEChem-09031415243D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6152   -1.4865    0.2065 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -2.7957   -0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -1.0940    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598    0.4602   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    2.1094    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    2.7182    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.2973   -0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.1400    0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.9015    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    1.7186    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.3850    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.5103    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.1784   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.2222    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.4292    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.0972   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.0297   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -1.3469   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.5088   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.0020    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    0.5921    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -2.0025   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -0.0706   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -1.4098   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    2.7971   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    2.9669    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    3.5466   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.9213    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    0.1177    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.8608   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    0.2579    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -2.7287   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.6309   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.7404    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.9131   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.5452    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.9858   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -1.8987   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    3.2156   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    3.5092    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    4.5526   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    2.9898    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 42  1  0  0  0  0
  6 28  2  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359476

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
31
53
43
92
85
38
79
73
29
16
71
36
70
100
69
35
4
110
19
103
101
11
33
87
77
80
17
2
96
104
30
83
65
34
72
47
81
46
20
42
95
21
8
76
5
84
48
57
88
56
64
13
105
90
62
24
26
49
68
6
50
94
106
89
3
37
93
109
107
9
97
14
7
75
40
32
41
52
54
61
78
23
45
15
63
98
111
51
108
74
91
86
27
39
28
99
67
66
12
22
59
82
44
60
55
58
18
25
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 -0.62
11 -0.01
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.51
18 0.42
19 -0.15
2 -0.65
20 -0.14
21 0.03
22 -0.14
23 0.54
24 -0.14
25 -0.15
26 0.16
27 -0.15
28 0.71
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.42
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.65
6 -0.57
7 -0.76
8 -0.46
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 21 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
3 5 6 28 anion
6 10 17 19 25 26 27 rings
6 11 12 13 14 15 16 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0051C77400000001

> <PUBCHEM_MMFF94_ENERGY>
84.0593

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18267576000165014888
10595046 47 18341609364942124647
11070050 100 16081088177701453752
11101153 10 18339078302565859605
13878862 14 18041541612103308686
14528608 73 18411699928008259262
14848178 96 17968661647855616628
15001296 14 18335138734580766209
15064981 194 18262816175968598199
15183329 4 18341896289894236397
15289351 153 18341607188206335912
17844677 252 18409175432300159243
20567600 9 18408890654656686492
20715895 44 18411136970108182698
21033648 144 18040990795348290599
21033648 29 16805605923058426274
21298829 104 18410576227889835904
22122407 14 18408330981731481891
23559900 14 17845647024294129291
245318 6 17751935849768556812
249057 3 18408605847149942046
25269216 80 15769502031882645673
2838139 119 18408321064831362593
3004659 81 18129942274274011610
34797466 226 17774731955864733455
393628 179 17696186290205677880
44317340 157 18336270128003520347
508706 21 17095521769079275237
5104073 3 18040999574250907355
513532 50 18201728375308048284

> <PUBCHEM_SHAPE_MULTIPOLES>
530.81
16.9
3.73
1.32
16.49
2.36
0.04
5.52
2.14
-3.28
0.24
-0.26
0.22
-2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.87

> <PUBCHEM_SHAPE_VOLUME>
291.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353894
  -OEChem-09031415243D

 19 19  0     0  0  0  0  0  0999 V2000
    3.6594    0.2105   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.9807   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.3273    0.1851 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.1864    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.3491   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.2742    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.4448   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.9817   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    1.8227    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.6554    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.0198   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.9865    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -2.8105    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.7956   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.9059   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.4385   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    2.8980   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -1.7004    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.1439    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353894

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.63
10 -0.19
11 0.15
12 0.15
16 0.15
17 0.15
18 0.15
19 0.29
2 -0.57
3 0.38
4 0.1
5 -0.05
6 -0.15
7 0.37
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 3 donor
6 2 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051B1A600000001

> <PUBCHEM_MMFF94_ENERGY>
33.6686

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413108342611371754
13024252 1 15068342310912967361
14325111 11 18338516322589400688
16714656 1 18410855451659637465
16945 1 18410848888865213233
193761 8 17834112327053189257
20871998 184 18200317739658275543
21040471 1 18339074882927821123
23235685 24 18339356371016520749
23552423 10 17972033905757654212
241688 4 15745282650669832251
2748010 2 18265899042778328399
29004967 10 15068625946168524656
369184 2 16008747996094962816
5084963 1 17914325788686217331
6333449 129 18412823598969291984

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.84
2.03
0.6
3.54
0.87
0
-0.82
0.26
-1.04
0
-0.02
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.132

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353831
  -OEChem-09031415243D

 42 42  0     0  0  0  0  0  0999 V2000
    0.1014    3.0917   -0.0948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.0188   -1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.6179   -1.1668 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.9868   -2.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.3478    0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.9189    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    0.6252    0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.0417    1.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -1.2187   -1.6838 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4963   -1.3616    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -0.1271    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    2.2028    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.8836   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    3.1706    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    1.5980    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    1.5574   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -3.6800    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.9753    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.1237    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.0114   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -0.6209    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -1.7902    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -1.1152    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.4010    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    2.9079    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    1.1139    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    2.3920    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    3.9776   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.4417    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.1470   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    0.4715   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -4.4236    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -3.7304    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -3.9856    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.9045    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.7161    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.0221    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.7187    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -1.5958   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.7034    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -0.2625    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -0.4070   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353831

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
94
136
165
44
34
115
83
19
98
156
100
14
134
66
63
32
168
60
87
158
24
176
84
21
41
9
82
151
146
167
16
45
152
17
118
89
37
36
11
145
177
160
53
147
129
12
104
99
43
79
142
140
109
122
76
42
30
39
26
162
132
47
85
62
144
111
96
170
23
20
64
46
80
159
91
137
141
54
125
174
28
51
40
148
65
163
73
150
164
155
153
68
123
10
157
29
58
113
166
25
103
55
131
127
149
101
124
22
13
107
135
95
161
52
120
4
154
117
139
105
92
86
57
77
6
70
15
61
169
119
97
171
173
133
175
18
2
7
126
48
56
74
69
33
102
31
108
121
71
72
128
3
50
138
27
116
81
5
8
35
38
172
78
93
49
130
75
90
88
110
106
59
143
114
112

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.46
10 0.45
11 0.2
12 0.23
13 0.05
14 0.41
15 0.37
16 -0.11
17 0.27
18 0.27
19 0.2
2 -0.08
20 0.05
21 0.37
3 -0.52
30 0.15
31 0.4
38 0.4
39 0.15
4 -0.52
5 -0.81
6 -0.57
7 -0.87
8 -0.87
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
5 2 6 11 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051B16700000001

> <PUBCHEM_MMFF94_ENERGY>
47.1095

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342733018248320588
117890 22 18195252345755670915
12156800 1 15536247099163854731
12633257 1 18339935908181112579
13402501 40 18343297067808243403
14251745 187 18271514304411806304
15415430 2 18337949000586352953
15664445 248 16739753049820730117
20397935 3 18042698362601832830
20600515 1 18261112941725017436
20603629 256 16199872748493393182
23557571 272 18342188721649173404
35225 105 17825634890265448991
57091435 65 17832709349984356972
57307002 85 18129960970577498302
7987 15 18193007130100515787
9862886 166 18334286579151892552

> <PUBCHEM_SHAPE_MULTIPOLES>
403.23
8.31
3.87
1.99
8.6
0.02
1.12
3.78
-0.22
-3.61
-1.27
0.51
0.56
2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.005

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353792
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    2.5585    1.3100   -1.0647 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.8788    0.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.1497   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.4660    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.5457   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -1.6617   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.0395   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.1443    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.4624   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.4176   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -0.0474   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.6746    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.0074    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -1.8856    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    1.0887   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    1.3269    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    0.0260    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.0537   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -0.9516   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -2.2315    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -2.3598   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    2.0146    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.5492    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    2.8859    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.5308   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.4748    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -0.3101    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -2.1389    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.7308    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -2.7468    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.7701   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
4
1
7
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.11
11 -0.01
12 -0.18
13 -0.15
14 0.18
15 -0.11
2 -0.79
25 0.15
26 0.15
27 0.15
3 -0.7
31 0.15
4 0.37
6 0.25
7 0.49
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 7 cation
5 1 11 12 13 15 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B14000000002

> <PUBCHEM_MMFF94_ENERGY>
37.9763

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17704066313519838691
10616163 171 18339926025156039111
11471102 20 17894348895719243148
11615757 297 18260548935151280820
12107183 9 17761773962202015946
12236239 1 18409167714074499453
12251169 10 18409168796612038412
12670546 56 18412821378560987648
13167823 11 18409166601762723130
13296908 3 16056881320966351404
13533116 47 18335134267914752235
13760787 19 18410294730762789270
13897977 58 18343871030158376153
14144814 61 18412546491947882648
14251717 144 18040148526913642946
15375358 24 15502373443629876104
15375462 189 18408323289329127000
15442244 35 18264488378203027410
15669948 3 18201997759123645255
17834072 33 18335138734400788214
18186145 218 18040435486289258038
19026448 5 18409729543120584394
19050596 39 18409167722859593520
19422 9 18410011009681667618
200 152 18335697277976233151
20279233 1 16128659651904084510
20281475 54 18408877443057871362
20645477 70 17313093125672713842
22485316 2 18259699004020282279
2255824 54 18113341933758704502
22646028 1 18408601465602077550
2297311 6 17703241692478141413
23048698 100 18187082845190438296
23402539 116 18059850662965915845
23402655 69 18259983769058051452
23557571 272 17203338779534134425
23559900 14 17702955729524129958
23598291 2 18335986346544884750
300161 21 18410567392440033365
312423 11 18335431123100420370
3268164 11 17489299768318674557
4214541 1 18342740680586150684
474 4 17896887749588280340
5104073 3 18411419501008564963
5374978 207 18201432597251231155
573450 72 18342732988326032563
603831 33 18339635741295745782
7615 1 18408882910640793080
77492 1 18408888425320616432

> <PUBCHEM_SHAPE_MULTIPOLES>
302.58
9.54
1.77
1.04
0.24
0.01
-0.12
-0.35
0.18
0.07
-0.37
-0.08
0.08
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.21

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353788
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.3247    0.1879    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.5301   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.5834    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.8193   -0.2551 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5046   -0.0503    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.2274   -0.1459 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.4104   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.4830    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.2157    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.1704   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.0032    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.3303    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.2135    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.4074   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6227   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.6874    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.4855    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.1182    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -1.3642   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.1215   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.0426    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -1.8416    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.9420    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.4734    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    2.2070    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.0749    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.1101    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3667   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.4348    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -0.0437   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    0.2080    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
78
163
164
104
107
66
46
132
90
156
114
155
140
11
116
22
25
160
89
124
53
121
109
85
117
10
136
60
153
110
123
40
87
99
51
12
71
86
62
13
133
166
83
3
43
98
23
57
134
36
64
106
4
129
45
167
58
120
37
118
61
125
149
6
101
27
97
33
18
158
128
157
96
102
159
141
154
30
138
73
5
7
19
63
94
84
35
24
17
92
56
147
77
75
105
161
139
38
127
2
93
48
144
52
9
72
113
21
88
28
111
8
100
55
130
103
81
91
70
67
131
115
126
20
82
95
59
137
145
151
50
42
122
135
41
108
146
143
54
148
152
16
31
150
14
69
119
15
68
34
65
79
49
165
44
32
74
39
112
26
29
142
80
47
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.27
11 0.28
12 0.28
13 0.18
14 0.27
15 0.46
16 0.28
2 -0.02
26 0.15
3 -0.43
4 -0.86
5 -0.28
6 0.37
7 -0.08
8 -0.58
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 6 7 13 14 rings
6 1 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B13C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1129

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411418406445979450
10968037 39 8286196158515883225
11401426 45 15697997435746964818
114248 4 10879992458292608826
12107183 9 17613711518592166656
12236239 1 18201997733897010866
12507557 5 18272933829710471209
12714333 28 12391510889017547026
13167823 11 18333448763554449930
13214271 11 18201720652692969101
13288520 33 17167861963200914151
13675066 3 18131628998140430810
13740256 8 13118296879338770937
1420 363 14129060301108428026
14251718 22 9727630609441452258
14251764 18 18259701221035699376
14341114 176 18260834821070025352
18222031 100 15502371266065671902
19433438 28 18408321107480615305
19489759 90 18409446981923297417
20645477 56 17132109152327522204
20645477 70 16558200301808187302
20871999 31 10231753375320523445
21150785 3 12535342364797654985
23035841 295 13117999985635254576
23402539 116 18412539925306871135
23402655 69 11311786054924926523
23536379 177 18409448072918882746
23559900 14 18409166593146285083
26918003 58 18335422374025256859
2916195 48 14764624218341451026
351380 180 18408604772806257249
3545911 37 18343303647566311011
42 15 18186803577906071470
4214541 1 18408041810215587529
42788 4 18410575089269289250
5104073 3 18338802324287562417
7495541 125 17916586578151348507

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
13.46
1.25
0.92
9.01
0.34
-0.25
-0.58
3.95
-0.59
0.06
-0.04
-0.12
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.036

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353656
  -OEChem-09031415243D

 27 29  0     0  0  0  0  0  0999 V2000
    4.4882   -0.6043   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.5065    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.3344   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.7168    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    1.9139    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.6256    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.5858    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    1.6606   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.7771    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.8441    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    1.5851    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -1.2660   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -2.1163    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.1973    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.2539   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.1287    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    2.7996   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.4206   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    1.7352   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -2.5089   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.1632   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.6345    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -2.3159   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -2.2016    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -2.9464    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.2433   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    1.9185    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353656

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.1
11 -0.15
12 -0.14
13 0.14
14 -0.14
15 0.54
2 -0.6
20 0.4
21 0.4
22 0.15
23 0.15
27 0.15
3 -0.87
4 -0.14
5 0.14
6 0.1
8 0.37
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 6 7 10 rings
6 3 4 5 6 8 9 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0051B0B800000001

> <PUBCHEM_MMFF94_ENERGY>
50.8285

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410283692744434706
10608611 8 18411133649539735304
10922523 26 18272371966504763670
10967382 1 18338797797449897907
11132069 177 18411412899802254720
11769659 78 18409726291814653378
12032990 46 18338239391693493947
12932764 1 17385996248109420521
13140716 1 18411982459678767793
13380535 76 18339641127295394175
14144814 61 18410573968172074688
14325111 11 18410574006732049000
14790565 3 15667341231168459817
15196674 1 18410856585731502624
15219456 202 18341327876816482048
15442244 35 18194118512880799562
15536298 74 18342738550678010784
15775835 57 18114747014470507444
16945 1 18267305326708559361
17802600 8 18411695495659934408
17804303 29 18412830187649603620
17844478 74 18262244425247125779
18186145 218 18409729547468429124
200 152 17917986183507550341
20510252 161 18342739662583982441
21267235 1 18410302418733273387
21501502 16 18409451400985936164
221490 88 18337678619457134386
2334 1 18338797917788233409
23402539 116 18412254043266557430
23402655 69 18197484144228899509
23463225 33 18408040689281903108
23557571 272 18272943729746959071
23559900 14 18270677551063365442
2748010 2 18411978096039389485
2871803 45 18335694005380315847
3312278 4 18411700967543078795
335352 9 18266740177578869596
5104073 3 18411418431851930112
528886 8 18338792321472207624
53812653 166 18340764849812027944
57096353 35 18264773331733983204
6333449 129 18411135810166423269
69090 78 18341045238335988493
7364860 26 18195807358420144538
8809292 202 18334580165440817323
9709674 26 18411425024632484062

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
6.48
2.08
0.62
2.12
0.11
0
-0.96
-0.32
-1.19
0.01
-0.04
0.04
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.499

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5324346
  -OEChem-09031415243D

 43 43  0     0  0  0  0  0  0999 V2000
   -5.2918   -1.8005   -0.3507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -0.0916    0.8819 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138    0.1430   -1.2713 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -4.0544    0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    2.1361    0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    1.9615   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    4.9247   -0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -1.1244   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -0.2351    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.1855    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.8016    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.4736    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -3.1031   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    1.4922    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.8511    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -0.1385   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.1861    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.1572   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463   -0.4663   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    3.4197   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -4.9550   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    3.6242   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.6053   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -0.5014   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.2667    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.8461    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.7096    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -2.7887    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -2.5186   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.6237   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    2.5304    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.6768    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.9862    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -2.1950   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    4.1849    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    3.4829   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -5.6586   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -4.4136   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -5.5194   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    2.8329   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    3.5372    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    5.6619   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    5.0627   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324346

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
35
11
34
17
19
24
21
27
32
7
6
4
28
22
8
30
10
20
33
25
29
36
14
13
18
2
23
15
3
31
5
9
12
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
11 0.3
12 0.09
13 0.28
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 1.16
2 -0.34
20 0.28
21 0.28
22 0.27
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.56
42 0.36
43 0.36
5 -0.22
6 -0.51
7 -0.99
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00513E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.5644

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194403286709294322
11056379 131 17402620641480445470
12107183 9 18054518997923247329
12788726 201 17323522887089439858
13009979 54 17915464899997034520
13533116 47 18342735248117042899
13540713 5 18202291273400368329
13955234 65 18341332287927185152
13968360 50 18266170820099017500
14178000 29 18268145366672520818
14508225 48 18122618362801083476
15878777 1 9364292740774460648
15927050 60 18196939000513944734
167882 2 18410574019558811782
17492 89 18411979165971848163
1813 80 18264763269074215802
18915476 22 18264505038091025442
20286276 3 18409451358511198897
20600515 1 17697325010430694628
20645477 70 18335692867287582147
22849339 104 17400669485193322276
23366157 5 18260550026368483496
23559900 14 18339351986002526875
23566358 27 18411975892563125678
3004659 81 18043536006322865118
3421961 26 18341326713112616010
4409770 3 17325486605918884492
5385378 56 18339085994040501368
59755656 215 18336548317325351884
6025842 7 18338230573946066349
6700243 42 17195754173218716142
7364860 26 18411135865932640848
77188 2 18266459798620698356
9709674 26 18408321103507628795
9841814 1 18114732751158398866
9981440 41 17975976780535880280

> <PUBCHEM_SHAPE_MULTIPOLES>
409.23
12.5
6.12
0.81
9.3
1.7
0
-7.22
2.21
-18.17
1.51
0.11
-0.11
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.289

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5323926
  -OEChem-09031415243D

 24 25  0     1  0  0  0  0  0999 V2000
    2.2306   -1.6206   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.5775   -0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.0180    0.5994 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4982   -0.4101    0.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1686    1.0939   -0.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8829   -1.1758   -0.3411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7328   -0.1551   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.5953    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.0614   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1104    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.4715    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.7045    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    2.0108   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -2.0551   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.5248   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.0607   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -0.0295    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.6545    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.9889   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    1.9790   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.5367    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.9336    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.3698    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -2.2381    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5323926

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.45
11 0.27
2 -0.57
24 0.4
3 -0.81
4 0.27
5 0.27
6 0.28
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
8 3 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00513C9600000001

> <PUBCHEM_MMFF94_ENERGY>
25.8783

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17557128807912644284
12423570 1 10928254344357129028
13024252 1 17467938271582741110
137420 1 13011447417282646028
14128692 85 18116730533531554622
15557651 10 17558818727040813385
16945 1 18269544099728329672
20653085 51 14402405643188305440
21040471 1 17385724720609211945
21922407 69 17059516100305874659
241688 4 17969225538306746149
29004967 10 17916016854860525078
5084963 1 17967540034341803583
528862 383 17988634220797491434
68250623 7 18270963427622042216

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
2.8
1.51
1.25
1.18
0.02
0.06
-0.3
-0.14
-0.7
0.04
-0.23
0.02
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.182

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5311412
  -OEChem-09031415243D

 61 64  0     1  0  0  0  0  0999 V2000
   -0.3564   -2.1074   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.1280   -0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.1013    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -0.1785   -0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8423    1.0404    0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0757    0.3025    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532    0.9257   -0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2741   -0.3432   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1567    1.8109    0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7138    2.2382   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.4167    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.6234   -0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7597   -0.4757   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3741    2.2005   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.4053   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.1007    1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.4448   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.0849   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.8560   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    2.7693    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.7666   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.6280    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.9217    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.9699    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -1.5212    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.2098    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -2.2837    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.1154    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.8365   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.1668    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    1.9232   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.4506   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    3.1415    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -1.3329    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -2.3257    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -2.4258    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    3.0619   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.4135    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.4051   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.2941   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.3087   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.7107    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.9277    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    0.3916    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.0386   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.9958   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    2.8445    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    2.4521    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    3.7766    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.8048   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.6119   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.1177   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -2.6254    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.3644   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.2683    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -2.4730   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    1.9313    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -2.3894    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -3.3583    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.7497    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -2.0194    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 54  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311412

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
12 0.28
13 0.28
17 0.45
18 0.14
19 -0.28
2 -0.57
22 -0.29
23 0.06
24 -0.14
25 -0.14
26 0.54
3 -0.57
53 0.15
54 0.4
57 0.15
58 0.15
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
5 4 5 6 9 10 rings
6 13 19 22 24 25 26 rings
6 4 5 7 8 11 12 rings
6 7 8 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00510BB400000001

> <PUBCHEM_MMFF94_ENERGY>
104.8938

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18113058238157379387
11405975 8 18202279212477618434
11552529 35 17985828374556183403
11578080 2 17344619577389521362
11961588 58 12031502151847500639
12035758 1 18129932396144000154
12236239 1 17386011637193487700
12403259 226 18335413573722104972
12403259 415 18409163324644881500
12422481 6 18342742879809807835
12553582 1 18334566958316103117
12596602 18 17240489095550730688
12616971 3 18130784568403706711
12633257 1 17704070707002162197
12788726 201 17131291136988309712
13009979 54 17822862974344303348
13140716 1 18411980221948422449
13224815 77 18338789113163422389
13583140 156 17314484072084501805
13675066 3 18341608226421914889
14178342 30 18125165939532368857
14341114 176 18261116265881497873
14955137 171 18342184340455392704
15196674 1 18410009965909695077
15209289 33 18186520999038538843
15475509 84 18059298660452207168
15788980 27 18334290950890626743
16945 1 18335971030290489855
17349148 13 18060698394535360846
17492 89 18335976566699052266
1813 80 17095524032563664613
19591789 44 18408318878466408934
20028762 73 18272926141872635535
20261772 1 18341613741460564383
20739085 24 18336557087273952309
20775438 99 11605951788908725825
21033648 29 17845072026629876000
21267235 1 18335708187757953074
21421861 104 18334845161313517008
21792934 111 18334296445172163577
22182313 1 18057046800381735823
23503953 91 17275103942033046165
23522609 53 18045817578248505404
23559900 14 18334006190327536956
335352 9 18337666399953463309
350125 39 18411142420010607808
392239 28 18409741651213764395
4093350 32 17060341851778597616
465052 167 18261120668186241435
5104073 3 18271525394112232515
633830 44 18343014531969407558
7495541 125 18409730647460111288

> <PUBCHEM_SHAPE_MULTIPOLES>
538.04
11.75
2.59
1.45
2.57
0.66
0.09
-2.98
-4.88
-1.75
-0.14
0.48
-0.27
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1153.259

> <PUBCHEM_SHAPE_VOLUME>
295.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5311304
  -OEChem-09031415243D

 53 58  0     1  0  0  0  0  0999 V2000
   -3.1107   -0.4744    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.3162    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.6614   -1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8279    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.2715    0.8437 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7345   -0.6759    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3700   -1.2764   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736   -0.1139   -0.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0482   -1.4671    0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1224   -0.2116    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.5165    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.9794   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.3773   -0.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6980    1.0734   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.7353    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -3.0249   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.3930   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.6252    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    1.1845    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.6863   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    2.4775   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.6903   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.2737   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.6968    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.1278   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.6354   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.5552   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.0981    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.0875    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.2964    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -2.4987   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.2705   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -3.1577    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    0.7921   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.9774   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.7439    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.8153    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -3.5381   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -3.7912   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.1978    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.2677    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -2.8218    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    0.7826   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    3.2025   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.5407   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -0.9488    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.5919    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    2.0720   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -0.4477   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -0.2808   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.3542   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    3.4923   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    2.6404   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311304

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.14
13 0.28
14 0.14
15 0.27
17 -0.14
18 0.08
19 0.27
2 -0.68
21 -0.15
24 0.08
26 -0.15
3 -0.68
4 -0.53
42 0.4
44 0.15
5 -0.81
51 0.4
52 0.15
53 0.45
6 0.14
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
1 5 cation
4 20 22 23 25 rings
5 1 6 9 11 18 rings
6 11 17 18 21 24 26 rings
6 5 6 7 8 10 15 rings
6 6 7 8 11 14 17 rings
6 6 7 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00510B4800000001

> <PUBCHEM_MMFF94_ENERGY>
105.2999

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272095950722065409
10863032 1 18343014467529158067
10871710 139 18262519320117628814
10948715 1 18263925436602235249
11315181 36 17386005139820760676
12011746 2 18410004438571667421
12035759 4 18189598588040552271
12403814 3 18410862095942545370
12422481 6 18195836100546739027
12592029 89 18263364686030869978
12633257 1 16269977811232728594
12714826 92 18200590418905746370
13140716 1 18189630491284928013
13224815 77 13334727999888730888
14251751 93 18408318887309297746
14713325 29 18408891749683540379
14790565 3 17983302525469012464
14955137 171 18048323537758503043
16945 1 18186811296173253523
17357779 13 17913748773105435079
17492 54 17898257629644301325
17980427 23 17749683947112812309
21033648 29 18272362075380314808
21236236 1 18411980286314351180
21756936 100 17603304856374773648
22182313 1 18267890318677152831
23227448 37 18410857642378035774
23402539 116 18040718086684433256
23419403 2 17545646315931480123
23559900 14 17918275368683878056
238 59 17471544665727625005
2748010 2 17899987028127418621
3286 77 17130708481639978810
34934 24 17895189957400137149
350125 39 18343866636623084299
3729539 64 17910972248901087270
4340502 62 17988375775704531849
44062 13 18412547600761978486
469060 322 13335027169645508912
5265222 85 18337408123213288030
559249 180 18413387614897990214
633830 44 17458349658747808848
9862522 239 18187916232060251884

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
8.62
2.86
1.45
13.26
0.7
-0.39
-2.99
0.89
-2.91
1.09
-0.28
0.07
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.203

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5311030
  -OEChem-09031415243D

 52 55  0     1  0  0  0  0  0999 V2000
    1.6291   -0.0599   -1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -0.8063    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.7685    0.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045   -2.2841    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8652   -1.7826    0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1753   -0.4125    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.7301    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.0925   -0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3850   -2.4994   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -2.1931   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.4332   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    1.5977   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.2880    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.4721   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.0096    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.0479   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -0.7733    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.6088   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -1.3577    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -0.6404   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    3.8411   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    3.3785    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    4.2943    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.6822    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -2.8420    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.8629    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    0.3370    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -0.0361    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -2.5151    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -3.7909    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -2.8025   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -2.1970   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -1.4746   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.1348   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.7579    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -0.8620    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.5041   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    1.0166   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.1237   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.3673    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    0.2530    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    2.1470   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.3332    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -1.6244   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.0001   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -2.4259    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.2805    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -1.1398   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    0.3856    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    4.5545   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.7319    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    5.3601    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311030

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
10
15
44
37
27
16
25
36
41
31
26
19
18
13
14
24
33
21
23
8
40
29
9
35
12
20
4
7
32
17
39
42
28
38
6
11
43
34
22
5
3
2
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.29
12 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.27
17 0.27
2 -0.81
21 -0.15
22 -0.15
23 -0.15
31 0.15
32 0.15
37 0.4
4 0.14
42 0.15
43 0.15
5 0.14
50 0.15
51 0.15
52 0.15
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 12 14 15 21 22 23 rings
6 2 16 17 18 19 20 rings
7 3 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510A3600000001

> <PUBCHEM_MMFF94_ENERGY>
81.6301

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17323842161677858449
11405975 8 18409452514400558267
11582403 64 15765816614324027064
12160290 23 17617953425899309180
12363563 72 18336270033256004271
12516196 113 18411134706080669090
12532896 13 8790298025057737792
12549972 3 17967539004114311569
12553582 1 18339935822113272847
12616971 3 18060422448200009583
12707595 3 18335424556153875815
12730499 353 18048329026726284955
12788726 201 17831855755187810625
13004483 165 18194670476023314059
13052359 8 17615401463769765341
13134695 92 18410002234978897677
13140716 1 17978226389488904784
13533116 47 18338525261292206243
13540713 4 17555158157439617466
13583140 156 18264770029564008791
13681431 1 18410863161173588476
13690498 29 17626120650332933470
13911987 19 18043557021729330486
13955234 65 18265339593566164569
14866123 147 17111278621119587139
14955137 171 18270130118441844638
15230672 131 17613439261845712772
15420108 30 17841688988781664520
15842332 3 17702667804002575071
17349148 13 17418371407319503431
17357779 13 18196636428609591373
17868525 174 18409168771422977353
17980427 23 17345454037563028903
1813 80 18201166455213159591
18222031 100 18272366434423921199
18785283 64 18190458466104850265
19078846 21 18269854046544373057
20369508 70 18408604777423088247
20645477 70 18336263548213973095
20739085 24 18201725037237627118
21033648 29 17559374900042185715
21049683 271 18261121815106215476
21120745 212 18124617292352799836
21250096 35 18335699386731803131
2132832 1 18131349692370423897
21344244 78 18202277013976492601
21524375 3 17623291988580691653
21641784 216 18190480276623948412
2255824 54 18269280229985913861
23419403 2 18046311263601473548
23558518 356 17543066780069801114
23559900 14 17749107842244073671
283562 15 18119532038115684794
3091708 16 9357030328316809368
312423 11 18271821150524933115
314173 41 18409171008499694419
314173 85 18269837523362365906
3380486 145 17981848000729155140
350125 39 17688595278684069282
5895379 119 15984007898239046705
59025328 239 17698115718077827213
6442390 28 17400939981468044129
6443956 14 18411134731818473625
6786 2 17542804443493423636
6823239 73 16733270153000540575
70251023 43 18269284456719672746
7164475 11 17974851666682210438
7364860 26 18339643459288523568
7471813 234 18202278109182875569
7615 1 17775012327593816657
81228 2 17976263426426302896
9841814 1 18412270544662855087
9971528 1 18272650130098813531
9981440 41 17691676110433981353

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
8.59
4.57
1.46
14.9
5.91
0.05
-8.08
-0.29
-4.78
-0.38
0.12
0.14
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.781

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5289006
  -OEChem-09031415243D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.9903    0.8163   -1.9398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.1402    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360   -0.4893   -0.2598 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.4782    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.6846    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.2617    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.0152    0.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.9499    0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.8327   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6824    0.1107   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -0.0355   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9385    1.6790    0.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9234    0.8268    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.0893   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.2449   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.0143    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.5080    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.2348    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.4380    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.6100    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -0.3172   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -2.3528   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.8326    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.7119   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.3446   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    2.4735   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.7310   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -3.0113   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -3.6671    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    2.8451   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.9937    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    2.6169    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926    2.0073   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.3830   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.6563   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.1454   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -1.9512   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -1.7073   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.7484   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -3.4349   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4516    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -2.3127   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743   -0.2158   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    3.5528   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    2.2306   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.3398   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -3.7917   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -4.2438   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -4.3343    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.9122    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5289006

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
26
20
21
23
22
6
27
28
19
9
5
10
14
11
24
8
7
13
25
2
29
18
12
16
4
30
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.23
11 0.19
12 0.28
13 0.58
16 0.91
17 0.54
18 0.09
2 -0.57
20 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.9
39 0.37
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.36
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
6 18 19 20 21 22 24 rings
6 19 21 23 25 26 27 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050B42E00000001

> <PUBCHEM_MMFF94_ENERGY>
99.0436

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13542463194227236701
10674148 151 16988575584623037216
10928967 22 17203028747229981919
11578080 2 16700879687371905034
12156800 1 17833587791066224983
12166972 35 11025810824703988287
12236239 1 17846788394409051312
12553582 1 17917698081449146897
12616971 3 18272088253913388486
12788726 201 17131283367481622201
12969540 114 18114177566505691990
13583140 156 17313105267929959544
1361 2 18334296500046570697
13911987 19 18191323739408124100
14114206 34 17560224852516248609
14840074 17 18343022186097020901
15537594 2 18060136548467649663
16988056 13 16252771768834941398
17138139 8 17916567864826268286
17492 54 18263064648131912711
17980427 23 13262401050712794855
19319366 153 18342165657654370782
21344244 181 17774739614034652382
22393880 68 18265050224386731732
22950370 63 17775847917048610069
23516275 137 17272886201384852775
235170 7 17749664095800116199
23522609 53 17630634342695573489
23557571 272 16805614637557716661
23559900 14 16372386109474147072
238 59 18263071124631235130
341906 21 15285360604873824708
469060 322 16806163409787800919
5171179 24 11028278059576737608
6669772 16 18040713680391120090
8509985 295 9943802296375511842
9981440 41 13551188862455115993

> <PUBCHEM_SHAPE_MULTIPOLES>
561.35
13.12
2.91
1.85
0.44
2.5
0.08
-3.95
4.31
2.25
0.09
-2.41
-0.32
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.729

> <PUBCHEM_SHAPE_VOLUME>
311.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5284596
  -OEChem-09031415243D

 45 49  0     1  0  0  0  0  0999 V2000
   -2.3481   -0.0431   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    2.6455   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    1.9732   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -2.5505   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    0.3444    0.0358 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2097    0.6516   -0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4832    1.5008    0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6095    0.6012    1.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5552    1.1417   -1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8033    0.2982   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.6102    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    2.0544    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -0.6938    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.3545   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -1.3032    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.8400    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.9644   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.9850   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -0.2778    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -2.4861    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -2.1555   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.9157    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -0.2685   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -1.3713   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.1908    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.7467   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    1.2089   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.3802   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.7299    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.2568    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.4147    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.4531    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -1.4094   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.3502   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    3.7187    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    3.1958    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    3.0200   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -1.3031    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.2844    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -3.0765    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -3.8410    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.6979   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -1.8900   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -1.2967   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -2.3600   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284596

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 0.41
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 -0.29
24 -0.3
3 -0.57
37 0.4
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.45
44 0.15
45 0.15
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
5 1 6 9 11 18 rings
6 11 15 18 20 21 22 rings
6 5 6 7 8 10 14 rings
6 6 7 8 11 13 15 rings
6 6 7 9 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0050A2F400000001

> <PUBCHEM_MMFF94_ENERGY>
82.5979

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.969

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17262742987754479089
104564 63 18333729143720539123
107951 10 18195534696452308902
10863032 1 18270393885115205166
10948715 1 18121221978348781624
1100329 8 18410857655173689009
11315181 36 18409733933743076174
11578080 2 16485321424314029784
12293681 4 17774729662426297473
12423570 1 11842699984544947368
12592029 89 17242176751589369720
12788726 201 18192455123491597447
13134695 92 17910958268454860383
13140716 1 18270407199540391713
13994607 96 13984672438307259902
14790565 3 17977946778676375512
15209289 33 18335138700204658123
16752209 62 18115010996198655779
16945 1 17970601121842186185
1813 80 17130732615736636788
19591789 44 17977381629619901859
20600515 1 17245802107708838125
23419403 2 12181851712265124355
23493267 7 18271519780632109000
23557571 272 18342181068117860550
23559900 14 18340482280362331810
23566358 2 18190732231868680212
2748010 2 17248348632579344107
394222 165 17464530897785531169
404807 14 14179752979664780190
4340502 62 17898588488039384441
4921388 177 18336559226721274302
59755656 520 18265614282431367421
70251023 43 17913186926879825463
81228 2 18337965566011099305

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
6.47
3.16
1.54
9.51
0.28
-0.12
2.24
2.34
-3.41
-0.85
0.07
0.13
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.036

> <PUBCHEM_SHAPE_VOLUME>
242.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5284557
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
    4.7515    0.4422    0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    1.3813   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.6274   -0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3277    0.0318    0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1225   -1.0955   -0.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6791    0.1474    0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1369   -0.2473    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5589    1.2734    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.2787   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244    0.9277    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.6575   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -1.8184   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -1.0210   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -0.9225   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.9039    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.1690   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.9679    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.2131    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.8186    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.4510   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.4060   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    0.9573   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.4042   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    0.1169   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.8217    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.8377   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    2.0226    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    1.7568    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    0.3647    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    1.8738    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.8704   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -2.6066   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -2.7405   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.1853   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.7245   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.8263   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.2516    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -1.7982    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.3788    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -2.9439   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.6007   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.5954    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.5996    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -1.5990    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -2.0824    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.7041    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    2.2880   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    2.6098    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.9098   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.4121    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    3.2497   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  3  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 -0.28
16 0.14
19 0.06
2 -0.57
20 -0.2
21 -0.14
22 0.49
23 -0.18
49 0.15
50 0.4
51 0.18
7 0.14
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
5 3 4 9 11 13 rings
6 3 4 5 6 8 10 rings
6 5 6 7 12 14 16 rings
6 7 14 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050A2CD00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5147

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18130791204328736364
11089746 13 17530956982117729604
11370993 144 16588020204067904360
11405975 8 17095521824971508360
12236239 1 18335411392500723730
12553582 1 17631751442340240720
12633257 1 16805590495720827232
13224815 77 18272658960482872474
13544653 18 10015570693423179905
13583140 156 17676776409143178297
15209294 21 15574717988928374597
15238133 3 17313663750774676876
15375358 24 17632569470543744138
15788980 27 18333169470847984154
16752209 62 17988925522411507865
16945 1 17917715746285794570
17349148 13 17418090971044318106
18186145 218 17458637743436484488
19862831 5 17918273138614799151
200 152 15841545280444955187
20715895 44 18266171738921540221
21503847 285 17967256399328989252
21864079 5 17967536812958323028
22182313 1 17487608856472941619
22907989 373 17845101834119524293
23227448 37 17749678488378170613
23493267 7 18334586732340376546
23503953 91 14129064716139714053
23557571 272 17605008063819785737
23559900 14 18060138709253385574
2748010 2 17270308035505886706
2838139 119 17387669645585027733
3286 77 15410605922759398002
3472631 163 17895187775984025845
4028521 119 18131909356235844527
4280585 95 16194826947441251582
474 4 18187082853664315349
5104073 3 15285642135690774584
633830 44 17821732779775976518
9709674 26 17703213135488587951

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
9.08
2.12
1.8
1.01
0.06
-0.43
3.55
3.11
0
0.77
-0.05
0.17
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.833

> <PUBCHEM_SHAPE_VOLUME>
252

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5284550
  -OEChem-09031415243D

 42 44  0     0  0  0  0  0  0999 V2000
    2.9736   -1.3640    1.2162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.0920    0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    0.3980    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.9891   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    0.9178   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -2.0361    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.7406    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    1.1930    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.5587   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.7425    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.2363    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.2690   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -3.3537    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.1560   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.8313    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.5838   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.6246   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    2.7242   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    2.0619   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    1.8458   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    1.2074    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.9253    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.3279    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    2.2149    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.6271    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.4401   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.9354    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.6197    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.4707   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -4.1790    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.6955   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    0.3372    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -2.7963   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -4.6488   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.6778   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    2.4940   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    1.7390   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    2.9135   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.4567   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211    1.0019    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.2067    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.4590    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
10
12
21
15
20
19
25
17
8
24
9
2
13
14
4
7
22
6
1
23
16
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.33
10 0.37
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
24 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 0.03
6 -0.14
7 0.14
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
6 4 6 12 13 16 17 rings
6 5 11 14 15 18 19 rings
7 1 3 4 5 6 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A2C600000003

> <PUBCHEM_MMFF94_ENERGY>
74.2418

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18339638945789734881
104564 63 18052537956583692814
10756046 70 18337375063932449978
1100329 8 18410567380030021786
12592029 89 18336832987477649241
12788726 201 18054218006151198703
13140716 1 18188766284072787896
13149001 5 17488177282583850073
133893 2 17698465242458573515
13583140 156 17459738225663715147
13836976 161 18340480067747474541
14178342 30 18121201345980013208
14251751 93 18269561692315281207
14790565 3 18411418440500132973
14955137 171 18191583047968644106
15849732 13 18336821971435336394
15906896 17 18195817485736549326
16752209 62 18057311980347684855
17138139 8 17700099323449631047
17980427 23 18054477401486530784
204376 136 18412269432509035553
20645476 183 18339079392770264469
20645477 70 18264485080000680729
20739085 24 17981309102445580263
21421861 104 17910413688224790409
21524375 3 18410300219704853585
21756936 100 17752783586862304348
22620623 9 17559119997600581550
23419403 2 17402957323259767202
23558518 356 17831298668176510704
23598288 3 18127968818331648830
25147074 1 18189883375006558802
266924 87 17186718857979387332
283562 15 17615965947368831090
298252 57 18342179976779104898
3060560 45 18338801091916680462
394222 165 18334859381101194073
474 4 18410293567084997993
53917941 68 18267010850934902772
6034566 193 17025726050848237900
6438718 38 17986678275205263942
6669772 16 18342470213964178278
7164475 11 18052536861720116182
7832392 63 18410008884126380752
81228 2 17762328524084697481
81539 233 18336550421742801373
8272917 22 18263364685851651537
9999458 23 18188214204195990534

> <PUBCHEM_SHAPE_MULTIPOLES>
431.04
8
4.02
1.39
6.8
2.96
0.07
-8.8
0.79
-0.11
-1.16
0.39
0.59
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.482

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5284549
  -OEChem-09031415243D

 35 36  0     1  0  0  0  0  0999 V2000
    1.2375   -2.0401    0.3036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3066    0.4406 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.4193    0.1136 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.9855   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.4163    1.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.5099    1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    1.8532    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    1.9697    0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -0.0776   -1.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.0327    0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3805    1.0515   -0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4687   -0.0075   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.4367   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.8490    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.9325   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.0585   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2252   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.5894   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    3.5541    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.5074    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.6271   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.5657   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.4450   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -2.6678    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.4824   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.3421   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    2.6948    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    2.0681   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.8624   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    3.1280   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    4.3586    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    3.0422    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    4.0135    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    0.5131   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -1.0809   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.26
10 0.11
11 0.45
13 -0.18
14 -0.02
16 -0.15
17 -0.02
18 0.27
2 -0.08
27 0.36
28 0.15
3 1.5
34 0.42
35 0.42
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.9
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
5 2 13 14 16 17 rings
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A2C500000001

> <PUBCHEM_MMFF94_ENERGY>
15.1211

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.744

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18335139760913867759
11680986 33 18335146444115023698
12403259 415 18186240624090596165
13140716 1 18335702779623773522
14178342 30 18044658839036580051
15536298 74 18411140250830174493
16945 1 18341063920985043566
18186145 218 18270132304311095165
200 152 18270678667438299511
20511035 2 18044112343578052302
20645477 70 18410285905016297111
20671657 1 18411139129843729749
21403212 168 18193529333968693200
21452121 103 18411694409281349496
21524375 3 18265607873997438844
2255824 54 18411983559258908724
2334 1 18119256296360677238
23402539 116 18197772198462550110
23419403 2 17317286615897347278
23557571 272 16733270067343879231
23558518 356 18046062937256225490
23559900 14 18341609278683601792
2748010 2 18189913082594017438
3286 77 18335706005149364236
474 4 18341042025357955968
495365 180 18411970373814882717
5104073 3 18335991921697317897
57483677 104 18335143093861119774
58807428 26 18116984679958350200
5895379 119 16986330282594419673
633830 44 18202013135381001501
6443956 14 18195253221913084078
7364860 26 18411982446941370180
81228 2 16825007557323443156
84936 182 18201157740777588400
9981440 41 17908695482257497704

> <PUBCHEM_SHAPE_MULTIPOLES>
369.12
7.81
3.42
1.09
7.71
0.94
-0.1
3.12
-0.12
-4.65
-0.9
0.06
-0.16
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.876

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5284353
  -OEChem-09031415243D

 83 89  0     1  0  0  0  0  0999 V2000
    6.4629    1.9344   -2.6777 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -0.8770   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.1107   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -1.5933    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    3.5371    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -3.1630   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    0.2252    0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    2.4097   -1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.0971    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -2.7470   -0.8781 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.3473    2.8127   -0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    1.1970   -1.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1826    0.4357   -0.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8168    1.3127    0.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2412    1.6865   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -1.8133   -0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5760    3.4864   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    2.8287   -3.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -1.0954    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    2.5259   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.7688    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -3.0718   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.6353    3.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -2.7396   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -4.0730    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -2.7506   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.8954    0.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7886   -1.5451   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5150   -3.6178    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.0406    3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.4044    2.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.8952    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.5187    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.5330   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.4423    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.7840   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.1565    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -3.5278   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    2.4225    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.8260   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.0618    2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    3.0545    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    2.3443    2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    0.5835   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    0.9237    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.0777   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.9027   -3.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    3.9336   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    4.2507   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    3.5244   -4.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    2.4201   -4.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.5567    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    2.2276    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.5570   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.0351    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.5373    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.0713    4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -2.2595   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -3.6554   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -2.0815   -2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -3.7944    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -5.0457   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -4.2392    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -3.4950    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.8551    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -3.9603    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -4.5198   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -0.2528    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    0.6338    4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.9597    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.2547    3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.4519    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.0974    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.0520    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -0.3829   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -0.9328   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -2.9622   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -3.8544   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -4.4187   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.5580    3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    3.6970   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    4.0452    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.8017    3.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 56  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 26  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 81  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 27 64  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 74  1  0  0  0  0
 34 36  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 39  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 80  1  0  0  0  0
 42 43  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284353

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
12
9
17
6
5
18
14
1
11
16
15
3
13
4
10
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.06
10 -0.81
11 0.03
12 0.3
13 0.86
14 0.36
16 0.64
17 0.3
19 0.57
2 -0.56
20 0.57
26 0.57
27 0.2
28 0.41
29 0.27
3 -0.68
32 -0.17
33 -0.29
34 0.18
35 0.03
36 -0.18
38 0.27
39 -0.15
4 -0.57
40 -0.09
41 -0.15
42 -0.15
43 -0.15
5 -0.57
55 0.37
56 0.4
6 -0.57
7 -0.66
74 0.15
8 -0.66
80 0.15
81 0.27
82 0.15
83 0.15
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 hydrophobe
1 10 cation
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 22 24 25 hydrophobe
3 23 30 31 hydrophobe
5 11 36 37 39 40 rings
5 2 7 13 16 19 rings
5 8 12 15 17 18 rings
6 10 27 28 29 32 33 rings
6 28 32 34 35 36 37 rings
6 35 37 39 41 42 43 rings
6 7 8 12 13 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050A20100000008

> <PUBCHEM_MMFF94_ENERGY>
179.2763

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18189897698727921732
10842077 115 18196908094097541936
11434127 23 17916587699417945780
11578080 2 18337401443753256033
11582403 64 16956168403165970167
12156800 1 16474095561013446147
12633046 712 18059862727244285334
12655364 74 16452680437954834460
13617811 41 18048869990309751127
14068700 686 18267579289703600030
14114206 34 17561084691830909544
14279260 333 17487926474633065846
14468879 13 18042387089427021465
14747282 140 14529849198250377600
14840074 17 17897454014717915933
15513586 35 17314801912497548132
15975801 100 18042116730332439012
16067690 210 17022905623060694356
19304152 47 17676499366746920404
20764821 26 18411691067970736600
22122407 14 17912093746255636713
23536364 44 17702127892406554112
354706 35 18125689423210733564
3552219 110 18129111185633967955
376196 1 17391617901492862421
4371632 12 18126817526409463877
460360 51 18339912754197315498
469060 322 17970346138424483939
497634 4 18058736930405821997
50677037 204 17466803992485491812
508180 173 17618765982372428884
508706 21 18263077872267229242
5252454 2 18411987957437145530
6086070 43 18123453999996844174

> <PUBCHEM_SHAPE_MULTIPOLES>
836.61
12.65
5.34
3.52
11.58
2.15
-0.4
-8.01
2.37
-1
2.3
-2.04
-2.95
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1840.352

> <PUBCHEM_SHAPE_VOLUME>
461.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5283078
  -OEChem-09031415243D

 59 59  0     1  0  0  0  0  0999 V2000
    1.7987    2.0016   -1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    4.3982   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    1.9551    0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    0.4896    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284   -1.6808    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    1.1564    0.2300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8135    2.0534   -0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5800    2.0091   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    3.4712    0.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1985    3.4130    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.2138   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.6893    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -1.1323   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.3592   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    0.9945    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3252   -1.6961   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -0.3881    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -1.5143    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.5964   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.8841   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -2.0719   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -4.0221    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -0.7173   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -5.3558   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.7174    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.0247    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    2.0059   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.6668    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    3.8189    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    3.5301    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    4.1975   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.0971   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.7393   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.6915    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    2.5906   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    5.2721   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.3473    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.3582   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    1.0289    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -1.4990   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   -0.3726   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -0.5947    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -1.5650    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -1.2986   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -3.5680   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -2.7931    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -2.8398   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -3.1023    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.8268    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -1.9860   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.8148   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -3.8163   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -4.0858    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0468   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -0.4201   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -5.6040    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -5.3329   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -6.1561   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.4865    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283078

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
106
5
114
24
117
80
29
28
6
96
73
17
86
100
72
16
31
84
118
39
116
105
49
112
59
54
77
107
115
67
70
98
35
76
33
27
68
61
83
2
40
64
12
63
104
10
48
97
111
119
79
47
34
110
87
75
19
103
44
37
58
99
121
30
62
55
90
120
82
53
109
78
7
25
123
9
42
43
102
51
81
15
32
52
108
56
69
89
74
122
91
71
85
101
13
95
113
65
36
60
50
45
26
92
18
66
21
8
41
46
20
88
14
22
93
57
4
23
3
38
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
16 -0.29
19 0.14
2 -0.68
23 0.06
25 0.66
3 -0.68
34 0.15
35 0.4
36 0.4
37 0.15
38 0.15
4 -0.65
40 0.15
49 0.4
5 -0.57
59 0.5
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 19 21 23 hydrophobe
4 17 18 20 22 hydrophobe
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D0600000001

> <PUBCHEM_MMFF94_ENERGY>
30

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 158 17537730171340362434
10864689 126 18122910823861350270
11056379 131 17979649939404015180
11135609 12 18338523048993620003
12422481 6 17775283863536286734
152267 14 18199468951521945135
17349148 13 17677909937196865828
17492 89 18195530526783135267
18608769 82 18341896265127057870
20567600 70 18410294743684562370
23557571 272 17984149158454978580
23559900 14 18413384346132420665
4280585 95 18408878538506426251
463206 1 18408612465324539569

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
12.97
6.21
1.08
2.56
2.45
-0.12
11.61
-2.84
-6.35
0.81
1.59
0.12
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.612

> <PUBCHEM_SHAPE_VOLUME>
292.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5282593
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.0330    0.7202    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    2.4067   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.5924   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.3496   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.8364    0.9070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0372   -0.1670   -1.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993    0.3595    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.8049   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -0.3862    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.3516   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.6584    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.5142   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    1.6471    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.5818    0.5541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7825    0.2449    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.7589    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.0436   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -1.9948    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.1924   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -2.2115   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -1.5608    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.3495   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    1.1700    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.0489    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    0.7042   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.8528   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.0360    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.2518    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.3653   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.2485   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    1.6379    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -3.3491   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -2.3566   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.8407   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.8117    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    3.4525    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.6003    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.8150   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -2.7884    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -1.3629   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -3.1741   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282593

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
65
58
27
26
23
4
53
10
46
64
55
57
67
42
59
24
11
66
62
44
38
31
47
30
56
15
13
8
60
9
50
29
39
28
36
61
22
45
49
63
41
5
34
21
17
32
51
14
7
16
43
54
40
12
48
33
3
25
2
18
20
19
37
6
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.28
12 0.27
13 0.66
14 0.48
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.68
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 15 16 17 18 19 20 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509B2100000001

> <PUBCHEM_MMFF94_ENERGY>
46.77

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17847056697227285519
10498660 4 14201393885107315263
10616163 171 18126847320328395599
11137873 295 18408323276560152587
11578080 2 17916849249693530080
116883 192 18337103454469510900
12173636 292 16009016264532444111
12363563 72 18338517426717768730
12553582 1 18339646637902082218
12596599 1 18130795559331012402
12633257 1 18272655619077690871
12707595 3 18410855434780351232
128620 24 13912327888644864603
13224815 77 17822006544679800707
13296908 3 18335415798509480193
13533116 47 18058725944270089831
13583140 156 17487888119895124121
13631057 29 17482546790769448071
15239191 94 18413672413271727890
15537594 2 18336559252095737846
16752209 62 18193265304631810041
17349148 13 17418375796654396837
17492 89 18269836578654573511
17818456 19 17987529121533977657
1798214 55 8574416639406147994
1813 80 18200325316323171740
18186145 218 18186235138989805257
19862831 5 17530966843462751098
20281475 54 18342737442143788809
20291156 8 18413110545860938306
20645477 70 18411979186892426548
20681651 13 17702387445369305883
21069387 34 17703213105655789421
21250096 35 18341331106716096290
21731516 1 18339927017788499072
21756936 100 13755494710607882818
2215653 11 18334008368371393223
2255824 54 18339646749787496620
22646028 28 18059856159996481718
235170 7 16081091471778130926
23559900 14 18131347523005659744
314173 41 18410579478683680694
3323516 105 18040719173031578219
339767 52 18271236149735127830
463206 1 18189330187024211226
4921388 177 16226060997758074795
5161694 15 17968087603880175023
5281201 14 17676210177560540037
633830 44 17530960302475732233
90316 7 15626509376047777369
960060 61 18260551121226194798
9709674 26 18262236754171986067

> <PUBCHEM_SHAPE_MULTIPOLES>
389
9.16
2.46
1.32
0.59
0.06
-0.03
-3.44
0.91
-1.62
0.26
0.11
-0.24
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.318

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5282493
  -OEChem-09031415243D

 70 73  0     1  0  0  0  0  0999 V2000
   -2.4348   -0.5428    1.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.3177   -0.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.6168   -1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.8404   -0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -0.1506    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -2.0552    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -1.9346    1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.7228   -0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6674    1.5430    0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0026    1.0605   -0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2719   -0.4487   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6581    1.4610    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    2.9889   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.7459    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    2.9636    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0193   -1.3429   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6646   -0.9449   -0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1663    1.9831   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.8158   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.4952   -0.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7584    0.0474   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.1691   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    3.7355    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.0009   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -2.3645   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608   -0.3210    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.0106    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827   -2.7293    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -1.7292    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.1747    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -1.2409   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    0.0814    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -2.3869    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -1.5065   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.4348    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.1266   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.1835    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    3.2936   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.6866    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -0.8252    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -1.3613   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    3.4565   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -2.3188    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    2.9962   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    2.0959    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.8218   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    0.1390   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.5482   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    1.6195   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    3.6841    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.7906    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    3.3347    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -1.8636   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -1.0997   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1054   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -3.1454   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -2.2338   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160    0.3973    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.9031    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    0.2265    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.7612    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425    0.0437   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    0.9234   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    0.3076    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.2392    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954   -2.4605    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -3.3515    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -2.4235   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -0.6891   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -1.6145   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 57  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282493

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
14
13
10
8
9
2
3
11
7
12
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
11 0.29
12 0.06
16 0.28
17 0.28
2 -0.34
20 0.48
21 -0.28
22 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.68
30 0.66
31 0.06
4 -0.57
5 -0.43
56 0.15
57 0.4
58 0.15
6 -0.57
61 0.15
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
4 31 32 33 34 hydrophobe
5 8 9 12 13 15 rings
6 10 11 17 18 20 21 rings
6 17 21 25 26 28 29 rings
6 8 9 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00509ABD00000001

> <PUBCHEM_MMFF94_ENERGY>
111.0208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12247677188713899142
10319926 262 18340475716660864937
10622 236 17413845945860490158
11331351 85 17703794708552301080
11456790 92 18059308634246470147
11524674 6 17131824352983016718
11578080 2 13397805834896134585
117089 54 17825680116504055611
12166972 35 17968099754453587940
12422481 6 17561359582780374270
12516196 113 18342736326196058096
12788726 201 18192424174353239720
13673619 4 18187363259183704429
13685833 64 18408604777596999234
13690498 29 18113330903602291036
13782708 43 18187078485877935990
13811026 1 18409161138574690345
14068700 675 18333732386864088916
14394314 77 18338235968921310856
14420673 8 18410855447528284971
14955137 171 18342738537460669792
15183329 4 18040709247720943822
15439362 3 17836648518601724141
17492 89 18124025991024656831
17686467 74 18411973656225036168
18608769 82 18411133624482140122
21130935 74 18124036999653915819
21150785 3 14707207742344922634
21267235 1 18407763646342241898
22223350 30 17415267609973772179
23522609 53 18120125911338271748
23559900 14 18339069480228923056
249057 3 18341045238447232549
25269216 80 15213017172726593555
2838139 119 9799399028116996242
3004659 81 18260547810629458868
335352 9 18411412883113340517
3383291 50 18334853952447778298
350125 39 18268435797030797825
4107672 100 17749385901930727493
437815 12 18413670214675668992
44880168 125 17489863805305205742
474113 269 18270388530046108919
5104073 3 18272652380572363777
54039377 194 18409453579426054926
559249 180 18411134710565079269
57527293 21 17631449145415118925
6058803 2 17270309144066430837
6138700 20 18410009901347788722
636775 8 18339370678486572582
6697151 62 18198316572566449405
9896288 288 17986397680860639345
999808 66 18187370943302424291

> <PUBCHEM_SHAPE_MULTIPOLES>
664.95
19.42
3.43
1.42
27.7
1.87
-0.26
-16.07
2.87
-0.32
0.82
-0.29
-0.32
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1406.742

> <PUBCHEM_SHAPE_VOLUME>
377.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5282443
  -OEChem-09031415243D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.6672    1.5652    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.2611   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.1982    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    1.3875   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.8471   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    1.9683   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.7695    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1693    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.3911    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.0419    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.9654    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.9522    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.4149   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.1605    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -3.7007   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -3.2969    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -2.7596   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    0.7436   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -5.1385   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.7932   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.0846   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    1.5723    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.1110    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.3277   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    1.9118   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    2.8433    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    1.2494   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.4318   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    3.0232   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.2999    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.9555    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    2.2181    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.6489    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.6918   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -0.8830    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -4.0202    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -3.0616   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.1551   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -5.7905    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -5.3514   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -5.3985   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    3.8420   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.5601   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282443

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
10
6
3
12
4
13
2
9
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.81
10 0.03
11 0.34
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.62
20 0.16
21 -0.15
3 0.27
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.27
42 0.15
43 0.15
7 0.41
8 -0.29
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 10 12 13 15 16 17 rings
6 2 11 14 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509A8B00000001

> <PUBCHEM_MMFF94_ENERGY>
60.0943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16890639059748173620
11045515 52 17329991811721494686
11069576 57 17840843219737889599
11101153 10 17038108884277475180
11421498 54 17774735147416052465
121448 382 18129648816068831281
12553582 1 17187016289307748187
12592029 89 18335700486042639785
12730499 353 18262807263906418081
12788726 201 17976528739409807250
13052359 8 18341046436268023130
13083527 12 17832975053698563258
13149001 5 17773029971836807632
133893 2 17981340992471511465
13540713 4 17699576041878147024
13681431 1 17762615092734001801
13968360 50 18338223865565904631
14251751 93 18340204184680942199
15502722 9 18266178318969348593
15849732 13 18190166915941822890
16752209 62 18269544112697770706
17138139 8 17699534182878181591
17539 30 17908984653388256374
1813 80 17265253164305449087
18915476 22 18265344902240772289
19427546 20 18050014591074328284
20197701 30 18410570686753860880
20645477 70 18120930612795442425
21054139 6 18272072908443633317
21285901 2 17699024081907162735
21307412 95 17985577523418454750
21524375 3 18335707164727431880
21641784 216 17252599378834198636
2255824 54 18196653990968247699
22907989 373 17908997843227820964
23114952 82 17974284322898156789
23419403 2 17481197466827638239
23558518 356 17901662993038432240
283562 15 17543909465923007968
3057174 1 18411423881885977134
3060560 45 18336826386260783476
3729539 64 18049748247193373582
3759504 43 18336549403582286128
38695281 34 18410570643751492289
4409770 3 18195245748549176143
46194498 28 17757249515431690557
474 4 18339364063255644177
53917941 68 18267008634963867008
6025842 7 18265889160633788149
6138700 20 18051422773432832086
621550 34 18261966141843118217
633830 44 17986692409911376033
6669772 16 18342464699342402974
7164475 11 17832991924857680940
81228 2 17761765573994002929
81539 233 18335985255354127177
8272917 22 18194965141356280385

> <PUBCHEM_SHAPE_MULTIPOLES>
422.21
7.31
5.37
1.22
1.46
8.68
-0.01
-10.33
-1.09
0.22
-1.13
0.69
0.16
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.134

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5282440
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
   -5.5803   -1.7419    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.2635   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.0439    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.7740   -1.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.9980    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8689    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.0028    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    1.6189   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.6257    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.1245    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.4974   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.2061    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.2742   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.7006   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.4988   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.5500    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.5894   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    2.0035    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.8216    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.5886    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.3013   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.7973    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    2.0892   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -1.6329    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.2053   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -2.6766   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.3120   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.4054    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -1.8183   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
15
7
22
17
20
4
19
9
21
12
10
18
5
11
3
6
13
14
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.15
11 -0.15
12 -0.3
13 0.04
14 0.08
15 -0.18
16 -0.14
17 0.71
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 0.05
4 -0.57
5 0.4
6 -0.14
7 -0.15
8 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 17 anion
3 3 4 13 cation
5 3 4 12 13 14 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509A8800000002

> <PUBCHEM_MMFF94_ENERGY>
35.6323

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14779563283165270166
10912923 1 15482105098250393929
11128504 68 17022905657119245366
117890 112 8214149555631925759
11796584 16 17917711310027786871
11858739 19 17917990560132043989
12251169 10 12679170593007025208
12596602 18 13686292487299060967
12644460 14 15697709436999756002
12670543 26 17822286847557506205
12670546 177 17168146753676184079
13533116 47 17489586791933832011
13675066 3 15339119013620698200
13760787 5 16298384613201041129
13955234 65 17915455202224949040
14178000 29 18409731785151899077
14366163 111 15646770089328643292
14455015 7 18202004343572169395
14528608 73 15719391750254108423
14911166 2 17530684320440374961
15885798 251 16559033783156315440
17959699 21 12035717704924079807
1813 80 17775293754820101780
193927 3 17846508019006972966
19784866 240 18060428984269464742
20281475 54 18339082566993617944
20369508 70 18343015601854179152
20374829 77 18334571321960515562
20388580 30 18334862735729374476
20645477 70 18343865528558120290
20871999 31 17749393632945673732
212916 134 10663816364764587781
21475661 188 8141792855539453022
21637258 2 17846490405261774006
2215653 11 18410848863707339439
22713019 99 18408042913695317010
23379529 103 17900832853270306043
23559900 14 18341045328003210072
25147074 1 17024858260953240776
270888 7 11675467165923577334
2838139 119 12685091518424930718
2871803 45 18259985942512015066
2916195 48 8790882978308081647
29717793 49 18337943602318429061
3004659 81 17822006472330216058
3286 77 18202562861119510360
33382 64 18202007637675208379
3472631 163 14201697389377631294
34797466 226 13840276861896970587
3759504 43 14779273033354291553
4047638 21 8142088675843744184
42 15 15913330195277434809
4259306 186 18409444760992954967
465052 167 17989492934962641278
474 4 7997963592073457118
4990 188 18186516618203434897
5374978 207 13254796841385609314
56616090 284 18114184111930460322
58807428 26 13038905508368404740
59755656 215 18340484457678661989
76465 3 18339078177748239242
94968 8 18342176653176050426
960060 61 18113622283116542334
9777508 108 11957246629365344779

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
12.09
1.53
1.16
8.63
0.14
0.07
6.77
-3.84
-0.36
-0.12
-0.76
-0.03
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.527

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5282379
  -OEChem-09031415243D

 50 50  0     0  0  0  0  0  0999 V2000
    6.1548   -1.5357    1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.3834   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.6629    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876   -0.3212    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -1.3160   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0723   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -2.1467   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -1.3537   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    1.3671    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.7271   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    0.7080   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -2.1643   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    0.1969   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.9178   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    2.3797   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.3600   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    0.9818   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    0.3066   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    0.8385   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    2.2870   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -0.0047    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -1.4356    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967    0.2296    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891   -0.8811    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -0.7947   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257   -1.9771    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -2.6738   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -2.9148    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.6607    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    2.1772    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    1.8114    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    2.1796    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.5448   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    1.2984   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    1.7414   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.8995   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.7256   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.5681   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.8206    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    2.9302    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    2.9124   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.4899   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.6961    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    2.0277   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.7439    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.9425    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570    2.5712   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    2.4775   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016    0.3561   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.4677    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282379

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
8
19
4
17
29
15
34
22
14
26
3
33
2
9
36
5
12
11
7
30
24
27
31
16
21
13
32
6
25
35
10
28
23
18
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.71
3 0.14
35 0.15
39 0.15
43 0.15
44 0.15
45 0.15
49 0.15
50 0.5
6 -0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509A4B00000001

> <PUBCHEM_MMFF94_ENERGY>
62.4904

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16343698859447566312
10299344 5 18411423929594567492
10319926 262 17704066313451111539
10595046 47 18339645671386962004
11315181 36 18271529788301755561
11524674 6 16988562415879100119
11719270 70 17988925548519331310
12236239 1 18409451405428700497
12596602 18 18341613736849391905
12616971 3 18409163320919002990
13288520 33 18409167744883205613
13533116 47 18260268551871788160
13668630 136 17022624208355456923
14251752 14 18260543394617147165
14251764 18 18343585174198660932
14347332 77 18041271059660999604
14420673 8 18411985741076258975
15183329 4 18410293618693333206
15250474 111 18200864188732747222
15326921 28 17982166713094610497
15348495 7 17060047207577615354
15419008 42 17913489034689295124
15716309 27 18408326605344540177
15799311 1 18336560377609193590
16110190 28 18413672404792829647
16120349 21 18199474264522486206
17780758 139 18202281403354135481
17844677 252 18187086139731658684
17857418 61 18409726253745464682
1813 80 17895203198557438820
18927931 339 16515409560466860533
19489759 90 17060340712752395249
20281389 69 18341895207589390897
21033648 29 15410903929059845937
21150785 3 15213310720718865846
220451 1 18410581708135873228
22061861 79 16587737642591113778
22950370 63 18409729586397675268
2303208 19 16370446661441516000
23081809 10 18334299781565245332
23402539 116 18408039623871862941
23522609 53 18192180194278213428
23536379 177 18410576192991741592
23559900 14 18198052780766389297
23569943 247 17750787758135032658
2767999 5 11312053245177955874
3004659 81 18411425012369444574
351380 3 18186516601282035122
3663271 9 18272091621384260736
397830 11 15338262605974630902
4073 2 18043815497150324480
4214541 1 18271810159456059789
4409770 3 18263074419536536821
5104073 3 18201721807300797808
513202 73 17968091971688069332
531348 171 18260824857120464453
559249 180 18410290303278975207
9965369 4 18413952789100703731
999808 66 17822583801960790851

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
19.81
2.48
1.1
19.09
0.48
-0.44
6.25
-3.71
0.61
0.4
-0.39
0.02
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.403

> <PUBCHEM_SHAPE_VOLUME>
259

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281750
  -OEChem-09031415243D

 47 49  0     1  0  0  0  0  0999 V2000
    0.8636    0.9193    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.5276    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.6312    1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -0.6831   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.7825   -1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.5317    0.1868 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4050   -0.7514    0.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7990    0.6393    1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0047    1.5571    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.9064   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.7735    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.3427   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.1056   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -2.4127    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.8867    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.8423   -0.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    1.8134   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.4147   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    1.7463   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.5275    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.9093    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.8254   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.7158    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.9085   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.1598    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    0.7215    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.5478    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5897    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.2034   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    1.2135   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -2.0344   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.7479   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.8507   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -3.3154    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.7435    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    2.6694    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.7741   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -1.5683    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -2.8238    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.1879    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    1.7583   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.2291   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.1001    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.7054    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9094   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    2.5126   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    2.4000   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
17
5
15
16
12
9
10
1
6
7
14
13
18
8
3
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.27
11 -0.28
12 0.41
13 -0.29
14 0.42
15 0.71
16 0.48
17 -0.12
18 0.66
19 0.28
2 -0.43
20 -0.28
22 -0.29
23 -0.3
24 0.14
3 -0.57
33 0.15
4 -0.68
41 0.15
42 0.4
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.41
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
5 6 7 11 12 13 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005097D600000002

> <PUBCHEM_MMFF94_ENERGY>
53.4494

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.932

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409163298853413389
10498660 4 18186798067310180127
10675989 125 16031535027427546884
10863032 1 17775850098860068667
11132069 177 18411127052712276256
12011746 2 18342731944680615285
12156800 1 16475787468594466216
12403814 3 17968656003994419268
12596599 1 17917431973554366743
12633257 1 18127976299768714762
128993 33 18268424646772912274
13027679 85 18341892948842736145
13140716 1 18340764836594856042
13224815 77 18334294253704633610
13994607 96 15507217905274657502
14223421 5 18412260623140526474
14251745 187 18340480179337438218
14386348 128 18268429040434817962
14840074 17 17389103653239458396
16945 1 18124031230525860675
17357779 13 18336531781553075663
17492 54 17460331055688706812
1813 80 17967543379973855029
18981168 100 17843655847184613314
20691752 17 18040719151493515995
22721475 48 18410006628651358936
2334 1 18412538829631430731
23419403 2 15465140883220867875
23559900 14 18341889641965584672
238 59 17906971232854871444
2748010 2 18339067216379562249
2818148 4 17686382962515695083
3524813 1 18337671893401042800
6287921 2 18267036105342090110
70251023 43 17829595172820990291

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
6.12
2.99
1.74
0.47
0.02
-0.47
-1.49
0.71
-0.16
-0.38
-0.22
0.78
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.851

> <PUBCHEM_SHAPE_VOLUME>
256.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281743
  -OEChem-09031415243D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.2121    0.8501   -0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -1.6418   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.7195    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    2.7460   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -2.4235    1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -2.5990   -0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729   -0.9178    0.2869 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6567   -1.0887   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2663    0.3308   -1.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5603    1.1034   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.5143    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -1.9690   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -1.5667    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -2.2452    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -2.5641   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.7004   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6918   -0.7347   -0.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3307    1.3033    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.0465   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    2.3900    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -1.6975    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.3471   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.6591   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    3.6748    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    4.1959    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.6195   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    0.3545   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.9002   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    2.1848   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.9724    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.7009    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -2.3040    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -0.8666    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -2.8956    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.5072   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -2.8120   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.6341   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.6299    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.5276    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.7446   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.4812   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.3465   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    2.6707   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.7194    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -1.6101    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    4.4059    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -3.2338   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    5.2468    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    3.6795    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    4.1512    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281743

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
2
13
6
4
7
5
12
8
14
10
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
11 0.27
12 -0.28
13 0.41
14 -0.29
15 0.42
17 0.34
18 0.14
19 0.71
2 -0.43
20 -0.12
21 0.66
22 0.28
24 -0.29
25 0.14
3 -0.68
34 0.15
4 -0.57
45 0.4
46 0.15
47 0.4
5 -0.57
6 -0.68
7 -0.81
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 cation
5 7 8 12 13 14 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005097CF00000001

> <PUBCHEM_MMFF94_ENERGY>
58.6985

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.086

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17403738848984615081
10366900 7 17968100862682367803
10382601 240 17831294270098091808
104564 63 18125162623774976394
10675989 125 17328560848941609228
10759866 29 17750241318162321174
1100329 8 18052827944296691848
11112241 14 16842747520571968200
12011746 2 18335422353157198831
12156800 1 15686534885140602509
12506688 2 18410577301046019476
12553582 1 18267300937162494041
12596599 1 17418375796264325415
12633257 1 18333734589733750451
12788726 201 17907858405510142953
13140716 1 18408601470087059578
13402501 40 18336544924326925045
13533116 47 18268996556793023649
14178342 30 17761768872893090609
14223421 5 18050009088672192819
14363568 33 18123492702146757290
14955137 171 18198086749456920555
16945 1 18041555824118415910
20600515 1 18265354827472317749
20775438 99 17620989504438793751
21141583 151 18411421678857754438
2334 1 18264486359204550886
23558518 356 17331964919533467567
23559900 14 18336826386635368926
238 59 18053349332024949077
2748010 2 18191012607249055277
5939293 188 18341890818127052344
6287921 2 17761506080707249147
81228 2 18053669066412446616
9862522 239 17333064921104539864

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
6.58
4.46
1.37
1.34
2.78
-0.18
-2.04
-0.13
-2.85
-0.92
0.17
0.24
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.529

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281672
  -OEChem-09031415243D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.5112   -0.8516    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    2.6902   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.7027   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.8249   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -3.0446    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -0.4639   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.4021    2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6789   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.4822   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.3107    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -0.7439    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.0535    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.5542   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.7195   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5310    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.9315    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.0544    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.0847   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.8872    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.6583    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.3303   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.2997    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.4378    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.8901    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0512    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0031   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -0.6219    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.4455   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    2.4583   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.8284    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6299   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -0.2143    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.0814    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.05
11 0.08
12 0.03
13 0.09
14 0.47
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.08
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 13 14 rings
6 12 17 18 21 22 23 rings
6 9 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
516

> <PUBCHEM_CONFORMER_ID>
0050978800000001

> <PUBCHEM_MMFF94_ENERGY>
70.1388

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186519908501798547
10319926 262 18198603485773097786
10411042 1 18266460000579509435
11046707 91 18409449210995564455
11370993 144 16773527585434617699
11796584 16 18126008157640724950
12236239 1 17749111063237261334
12390115 104 17913218564047082769
12553582 1 18408609184091020115
12616971 3 17240202101556732514
12788726 201 18187930517211311697
13140716 1 18339923822575807505
13675066 3 17775282789599270323
13760787 5 16805322192976049615
13782708 43 17775291521954021342
14386348 63 17846500314062399886
15196674 1 18410575132113772293
15961568 22 18337949121204808708
16752209 62 18334575737187090731
17138139 8 17533211096977537954
17349148 13 17603863386569204226
17804303 29 18413107273254302817
18222031 100 18271242845620719591
18681886 176 18335424599762399302
19141452 34 17703791465994378639
200 152 16588022390222101596
20028762 73 17985547990797208807
20511986 3 17676474034866394788
20600515 1 18341603798295601329
21033648 29 17203315693947359666
21033650 10 18045807618909597788
21065201 7 18342459192914403214
21267235 1 18336552702745150891
2297311 6 18341902891317090206
23175994 123 17275108336238329489
23366157 5 17898009285376015365
23402539 116 18409444778141026342
23557571 272 18202002080108833488
23559900 14 18271531879855649654
2838139 119 14835294130611578897
3004659 81 18113898294567882902
335352 9 18410291433272021301
474 4 16951705768799772796
5104073 3 18340488975609977913
573450 72 18259979353588934962
602551 16 18412541016144434722
67856867 119 18187931741772934700
6823239 73 18273217508654251016
7495541 125 18131631201701337944
77492 1 17676210135127746980
7970288 3 18337952419138454771
9709674 26 18120937467320452411

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.32
2.29
1.26
4.03
0.54
0
-4.76
0.04
-3.77
-0.01
2.62
-0.24
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.962

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281607
  -OEChem-09031415243D

 29 31  0     0  0  0  0  0  0999 V2000
    0.2347   -0.8220    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.9557   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    2.9429   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -2.7696    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    0.6210   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.6381    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.2944   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.8082   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.0164   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    0.7486   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.5571   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.7800    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.6570    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -0.3954    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.8918    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.2202   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.5981    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.5141   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.6049    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    2.4272   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.7639    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.2982    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.8293    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.9432   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.3035    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.4498   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.8339    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    2.6733   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -2.5008    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.08
11 -0.14
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
4 -0.53
5 0.09
6 0.08
7 0.05
8 0.47
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 1 5 6 7 8 11 rings
6 5 6 10 12 13 14 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0050974700000001

> <PUBCHEM_MMFF94_ENERGY>
58.6802

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268127809494919170
10411042 1 18265615579738713891
10493431 412 18197507221146397953
10608611 8 18342171134064233104
10616163 171 18411420583546564262
11132069 177 18409449163297457936
11552529 35 17632292436352682015
12032990 46 18410295851770216003
12236239 1 17458347408211182968
12403259 226 18412821387472877168
13140716 1 18411706521194677761
13214271 11 18343016692438145285
13288520 33 18410857667820642214
13296908 3 18411982472727089118
13675066 3 18273492390518142728
14790565 3 17835527016235198305
14866123 147 16905542407924379514
15042514 8 18408611353328975545
15196674 1 18411136944106257192
15219456 202 18273213084594875086
15352361 1 18338516451385899415
15375358 24 18271805692352254134
17492 89 18409448060024340482
17804303 29 18412829079284446544
17834074 16 18342458115019991270
1813 80 17603588547200830588
18186145 218 15864357977667883748
19141452 34 18272937150226625303
200 152 17418085499329608732
20281475 54 18410863191143420508
20510252 161 18270961232888654944
21065198 57 18341612581977734456
21065199 12 18343580759357389514
21065201 7 18335979788261725250
21267235 1 18409175436536850755
221490 88 18264213680320700032
2297311 6 18341061765380641204
23366157 5 17823981353853568324
23402539 116 18410004433933626846
23557571 272 18341902895859977406
23559900 14 18341328882482245094
23845131 108 17547870555410292105
26918003 58 18201434745125223712
2748010 2 18338507659920037029
2871803 45 18408600357965063606
335352 9 18338517426438382605
34934 24 18335413522403504251
4214541 1 18411700959095601360
474 4 16878802641914734316
5104073 3 18342454829459681514
573450 72 18187353303882126634
67856867 119 18187930638177329652
69090 78 18272364239964106078
7364860 26 17979074113022900857
77779 3 18411982460047818098
8809292 202 18408608049860866890
9709674 26 18271529672084392270

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.79
2.47
0.67
6.66
0.28
0
-3.3
0.48
-2.43
-0.1
0.26
-0.02
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.826

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281565
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.5839   -1.4095   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.8461    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -2.7839   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -0.1464    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8739    1.0121   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.7510    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.0750   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.4897    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.0266    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.6564    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.0533    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.3289   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.5099    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    2.2058   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.2528   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    0.5861    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    0.2047   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.1526    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.9531    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.1108   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.0517   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.6768    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.0304    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.7118   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8120    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -0.5544   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.9424    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.4009   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.0816   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    2.4773   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.2628   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
8
13
4
17
6
11
12
9
10
7
15
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.71
11 0.03
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 -0.15
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
4 0.42
5 0.14
6 -0.06
7 -0.29
8 -0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 6 8 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050971D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7047

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409165510946492489
10498660 4 18411981338771528472
105312 117 18263073345577584189
10680689 15 18410017662527941595
10912923 1 17458341974819084410
11287383 113 18201440328788482336
11796584 16 18341052922418284998
12236239 1 17530683216580804898
12390115 104 18199196092549927233
12500047 106 18412823577494637455
12616971 3 16805322189245383412
13675066 3 17917992823585018666
13760787 19 18261109651742859314
13760787 5 16298103198912638710
14386348 63 17917716807485380382
14508225 48 18194951062954118431
14573314 32 18202286879242226588
15242439 84 18059857242576199096
15375358 24 17917710188824687292
15961568 22 18118679053474533020
16079462 125 17988630909652331616
17844677 252 18340211885721061816
18186145 218 18131920359899865570
19026448 4 18060702814278300042
19433438 15 17676491644126579660
19489759 90 18410571803424284715
1986462 14 18412547630140752246
200 152 16009020718007445462
20279233 1 17917997178666129950
20645477 56 18410857638267574081
20645477 70 16773802455041589590
20871999 31 18408887364453216390
21065201 7 18411698803143585186
21426921 1 18409165550086423379
22943178 12 17988922314176484586
23175994 123 17131839793232008097
23402539 116 18261107487480008756
23557571 272 18342183279635387524
23559900 14 18272374131711677614
268830 7 16515687770941411668
293599 30 18337954468343607593
300161 21 18261385633567018528
3268164 11 18335129929765395375
32948 21 18341899546059708588
3545911 37 18342179946688005193
4214541 1 18412263943245263288
4990 188 18272376373674114906
5104073 3 18411982434051577690
542803 24 17530967981956242316
543368 44 17386863870569518476
573450 72 18187916292332037042
59755656 520 17917439675306090771
633830 44 17022910021196531802
77779 3 18413109485236053378
90127 26 18335709385700167368

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.63
1.82
1.04
6.38
0.5
0.11
-3.25
1.32
-4.03
0.21
1.12
-0.14
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.435

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281542
  -OEChem-09031415243D

 65 68  0     1  0  0  0  0  0999 V2000
   -1.6338   -2.2388    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.7240   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -1.8529    1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.3619   -0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.9000   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    1.8632   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.4232   -0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2079   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    4.9691    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.1379    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    3.4619    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.0107   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3343   -2.7293    0.8237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3943   -3.1484   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3185   -4.2391   -0.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2894   -4.2232    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.1252    0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2105   -2.5472    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -3.6364   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -3.0095    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.9108    0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1184    1.3309   -0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5344    2.7534   -0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3511    3.7173   -0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377    3.1570    0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8545   -0.9263    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.0455    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -0.6093    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.6381    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    1.0784    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430    0.1337   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    2.4284   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    0.5503   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    2.8450   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    1.9058   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.3757   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -5.2208   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -4.7839    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -4.6766    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.4309    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -3.1049    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.9372    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.5218    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.5457   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -3.5121   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.3809    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -4.5985   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.8312    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.2548   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    2.7718    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    3.8903   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    3.0687    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    4.1278   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    5.0494    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.4715   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -1.4138   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    4.1172   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    5.6289   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.4110    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.5692    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.9282    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    3.1719   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -0.1798   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622    3.9005   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5665    2.2303   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 55  1  0  0  0  0
  8 23  1  0  0  0  0
  8 57  1  0  0  0  0
  9 24  1  0  0  0  0
  9 58  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281542

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
161
78
133
137
145
119
38
91
50
135
33
147
68
66
142
211
205
179
96
173
86
44
216
49
151
218
222
118
132
146
176
221
169
150
36
177
26
114
206
157
126
22
124
37
102
39
143
154
195
79
92
131
69
174
72
167
2
29
47
108
203
128
212
4
104
180
187
172
35
14
209
42
148
45
164
43
112
51
109
9
160
189
199
10
127
3
163
183
207
162
122
141
64
194
25
220
89
140
198
185
171
196
53
71
23
193
87
24
123
192
156
31
175
106
34
61
107
200
219
48
30
159
8
188
170
138
21
125
28
136
155
12
52
117
98
166
57
65
70
105
197
27
73
84
17
215
41
181
213
190
77
90
76
184
20
85
153
217
134
110
46
115
40
149
144
95
101
210
62
74
97
59
55
99
129
158
214
130
208
139
201
5
75
81
120
111
100
204
165
93
82
168
54
191
182
18
116
67
94
186
60
121
103
88
178
80
19
83
56
152
63
113
58
32
7
16
6
202
15
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 -0.57
11 -0.68
13 0.28
14 0.42
15 0.28
17 0.56
19 -0.29
2 -0.68
20 -0.07
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.71
27 0.28
28 -0.14
29 -0.18
3 -0.36
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.56
44 0.15
45 0.4
46 0.15
47 0.4
5 -0.68
55 0.4
56 0.15
57 0.4
58 0.4
59 0.15
6 -0.56
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 12 13 14 15 16 rings
6 3 12 14 17 19 20 rings
6 30 31 32 33 34 35 rings
6 6 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050970600000001

> <PUBCHEM_MMFF94_ENERGY>
120.8697

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18339372864334197702
10673678 19 18411138039581471665
10675989 125 18411420579394509345
10864689 126 18339369686043613612
11135609 127 18338224969884306669
12769317 202 18410004417165487009
1361 2 18412542124393611981
13944108 23 18264491693575856661
14117953 113 18412262797069244044
14705955 166 17171532304660058235
15082195 135 18269816723753324599
15198563 99 17691990167544776846
15219462 58 17752502098658482898
15320467 1 18410011027131205121
15400415 2 18266176317642351957
15439362 3 18408885144287524656
15484559 13 18341614784921775223
15664445 248 18195529182136352011
15979999 66 17981612559149425486
16067689 302 18410011032459595381
16988056 13 18194404389993078788
17899979 129 18411428280360086669
18681886 176 18196362633625983859
20028762 73 18272090440352935908
21857420 4 17688867536487013540
21860390 5 18268995289166053847
23559900 14 18056464073090450643
2838139 119 18337672034919095079
3298306 158 18338524139245087685
3411729 13 18333448729326177345
34797466 226 18268993099539613743
376196 1 18334857242539971555
38695281 34 18412263969146994241
4066623 53 17910967846475225926
46194498 28 18266736879861774127
5109719 28 18335427846826377233
513532 50 18130508526824558430
5265222 85 18046356489512785061
53794403 172 18410294679703086783
550186 72 16248003190936707221

> <PUBCHEM_SHAPE_MULTIPOLES>
655.72
13.9
7.37
1.29
30.9
1.43
0
15.11
3.9
-8.85
0.79
-0.41
-1.23
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.086

> <PUBCHEM_SHAPE_VOLUME>
355.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281416
  -OEChem-09031415243D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.5995    1.1351    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.1379   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.6232    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    0.8882   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.8521    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.5341    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.4098   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    1.3748    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -0.5786   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.8102    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.6688    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.0920    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    0.3736    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -2.4906   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.4538    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.7488    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.6950    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -2.1065   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.0644    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0050968800000001

> <PUBCHEM_MMFF94_ENERGY>
38.7532

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410289177480644114
10608611 8 18410289233225827221
10967382 1 18410855430063390724
11132069 177 18412255138525279384
11471102 20 18410569574510286101
12491281 212 18341626909730203897
12932764 1 17488462055989532531
13380535 21 18337683008549590502
13380535 76 18411697690573014431
13897977 150 18411415154660156437
14144814 61 18410575106301445843
14325111 11 18410855490319676321
14897335 6 18411975901158042445
14911166 2 18339085878286939118
15219456 202 18410295843069446722
15536298 74 18343021108028470120
15775835 57 18411142467128439645
16945 1 18338798892603391270
17844478 74 17967541159829041317
18186145 218 18408039593769824309
193761 8 13798889543066868067
19973954 147 18337393858566652611
20201158 50 18341332193190159695
20645477 70 18341328920551713487
21501502 16 18411416258313699294
2334 1 18338799042995837898
23402539 116 18130495337211944765
23402655 69 18342446033641056437
23463225 33 18408602543934319890
23552423 10 18261392299108478430
23559900 14 18342741811090808590
2748010 2 18410577331020821038
528886 8 18411695495612325379
53812653 166 18199744902901109464
63268167 104 18412831308314256345
69090 78 18341607118826878303
7364860 26 18343021069384554334
8809292 202 18261117365361931963

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.28
1.79
0.59
0.66
0.1
0
-0.77
0
-0.3
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.318

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281404
  -OEChem-09031415243D

 24 26  0     0  0  0  0  0  0999 V2000
    0.0038    1.4552   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -0.4182    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -0.7385   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    0.5195   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.5327   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.6786   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.8738    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.3945   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.4066    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.5322    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -1.6399    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    2.4556   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -2.8812    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -2.4730   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    2.4814    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -1.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.4732    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    0.9367    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    1.8987   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    2.5782   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    2.5761    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281404

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.14
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
4 -0.15
6 -0.15
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 8 13 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050967C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2369

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163290443184221
10967382 1 18338797939120528133
10980938 120 18412544335921785874
11132069 177 18410566310060828104
11471102 20 18410569561372066213
12032990 46 18410862031549723311
12932764 1 17531242799390635889
13140716 1 18410293575347735851
13296908 3 18408044009186290379
13380535 21 18411147943280138443
13380535 76 18336262448280176826
13897977 150 18410571811940437789
14144814 61 18411138013394897467
14325111 11 18410573998131512929
14576447 43 17841416331526410967
14790565 3 15533921336298542106
15196674 1 18410573998432043879
15219456 202 18409165515241186913
15442244 35 18195809561521498570
15536298 74 18343021095038060228
15775835 57 18272092754796476132
16945 1 18266740168988934567
17844478 74 17968386662795990581
17990270 104 18340488846528992510
18186145 218 18409450254240139893
193761 8 14735636251183261697
19591789 44 15811736781386549367
200 152 18059281115947781695
20201158 50 18410010996643888787
20645477 70 18341046342063800367
21267235 1 18411146818014979351
21501502 16 18411981347361105659
21501925 9 18337941325289689578
221490 88 18409176514753139570
2334 1 18410575123328340578
23402655 69 18341884170251076957
23463225 33 18409446960084574230
23552423 10 18334858298748212174
23559900 14 18341043000642540794
2748010 2 18409731767855653966
3312278 4 18340209686581436779
335352 9 18122624942274178237
5104073 3 18410013238922435555
528886 8 18411132545695879322
53812653 166 18200027472930904816
57096353 35 18340485693964553301
69090 78 18341044143235515479
7364860 26 18342458123652039454
8809292 202 18260836989997140859
9709674 26 18411141333278646783

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.8
2.02
0.6
1.19
0.01
0
0.58
0
-0.94
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.364

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281004
  -OEChem-09031415243D

 65 69  0     1  0  0  0  0  0999 V2000
   -2.7759   -0.7608    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.3090   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    2.7608    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.6283   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    1.9755    2.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -1.8857    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    1.0729   -0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4683    0.0786   -1.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0046    0.4676   -1.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6687    0.4364   -0.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6978    0.5056    0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3553   -0.0913   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.0147   -1.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6125    1.0627    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    1.3688    1.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2468    0.7979    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7086   -0.5295   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.5120   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -0.2656   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -0.2276   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    1.3170    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -1.6913   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5899    2.2087   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.6843    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -3.0758   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    1.7932    1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -1.0865   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.1693    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -1.1084    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -3.5391    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -4.9157    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.9027   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.4551   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.5233    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.7281   -2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.0372   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.6341   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.0784    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.7929    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.1666    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.4761   -3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -1.5546   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    2.5749   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    3.2160   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    2.8996   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.6822   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.0457   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -1.6820   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    2.9877    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    2.2842   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    2.4756   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    1.3706    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    3.2374    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -3.0696   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -3.7864   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    2.7488    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.0611    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.8067   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -0.1860    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -3.5680    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.8325    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    1.1032    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -5.6622    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.9115    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -5.2266    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 62  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 27  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.34
13 0.28
15 0.28
16 0.28
19 0.14
2 -0.56
20 -0.28
21 0.45
22 0.56
24 -0.29
26 0.34
27 -0.14
28 -0.14
29 0.54
3 -0.68
4 -0.57
5 -0.68
52 0.15
53 0.4
58 0.15
59 0.15
6 -0.57
62 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 1 2 10 13 22 rings
5 7 8 10 12 13 rings
6 16 20 24 27 28 29 rings
6 7 8 9 11 14 15 rings
6 9 11 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
005094EC00000001

> <PUBCHEM_MMFF94_ENERGY>
96.7068

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.811

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11025790990529308246
10928967 22 17531241764620581458
11405975 8 18343304760205739208
11552529 35 18194404613252782547
11578080 2 17388285539336983904
11796584 16 18261106357946268998
12035758 1 17988657250823855945
12422481 6 17131826526758460374
12633257 1 18410856534086530000
131258 38 16384278780097832635
13140716 1 17417532406589876324
13224815 77 17489870470587565660
13383661 66 10761087040492074875
13726171 33 18053978248482042924
14020679 6 18200887196824377539
14739800 52 11887953229656830982
15131766 46 17679885952708298925
15163728 17 10231219033991598295
15361156 5 18131636669063006068
15439362 3 16603772606638902748
15788980 27 18187363203613146372
15799311 1 18260279542255450066
17349148 13 17240483576918526040
18603816 31 17968374538351754674
20775530 9 17540829720631835923
21033648 29 16917356913129456501
23559900 14 18059027090101818012
3383291 50 17917990573339329767
3633792 109 18192414304802983093
392239 28 15841256134947038450
4015057 19 17345733257893510017
4073 2 18413385450123359498
460360 51 17561089141358791080
463206 1 18187923941985705330
484985 159 18333731342997437587
4921388 177 18335142024620147343
5104073 3 18272930548735096496
563151 248 18260844691485270723
9981440 41 17346599630348747231

> <PUBCHEM_SHAPE_MULTIPOLES>
602.75
11.11
3.61
2.15
8.8
4.56
0.37
3
-3.56
-4.63
-2.12
-0.06
0
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.925

> <PUBCHEM_SHAPE_VOLUME>
325.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280953
  -OEChem-09031415243D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.3272    0.1149    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.3213   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.0073    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.8053   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.7768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.5626   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.5181   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.9453   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.8383   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.7618    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.1789    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.5097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    2.3663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    1.4949    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3317   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.8810   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.9141    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.8211    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.3080   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -2.0155    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    2.4366   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.8818   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.8810    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.0000    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.5443    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    2.0007   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.16
15 0.14
16 0.28
17 0.27
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.62
6 -0.15
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 5 6 8 11 14 rings
6 4 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005094B900000001

> <PUBCHEM_MMFF94_ENERGY>
44.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257934793731988903
10608611 8 18409727391284180572
10967382 1 18410575067678440518
11132069 177 18411694413444038672
11471102 20 18411134714807286078
12251169 10 18410570665558605730
13140716 1 18408599279706648658
13380535 76 18412263938908461727
13675066 3 18113624490840365849
14144814 61 18411138038916872347
14325111 11 18410574023816725793
14415576 193 18409732897717045396
14897335 6 18411979195397887007
15196674 1 18410855485982569479
15219456 202 18409451426745151562
15442244 35 18267868289647076954
15536298 74 18341895207900100910
16945 1 18338797806266874182
18186145 218 17822005410813780750
19591789 44 15532791029238464510
200 152 17917706894590182383
20645477 70 18343021073088827743
21267235 1 18411146830720539655
21452121 103 18342728650926210456
21501502 16 18339637948887849750
221490 88 18336836380802824466
2334 1 18338799051860092074
23402539 116 18201709622889866429
23402655 69 18342455928475501405
23463225 33 18410011035541064142
23559900 14 18342736295925766386
2748010 2 18337957899726740262
335352 9 18338516335537651990
34934 24 18412256255385639690
474 4 17749956694789914380
495365 180 17631998819524024632
5104073 3 18408885165429877227
69090 78 18412821378750969799
7364860 26 18342176670303152574
77779 3 18410294726705016787
8809292 202 18333455356345112458
9709674 26 18411986879095055279

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.74
2.12
0.6
3.8
0.2
0
2.41
0
-0.84
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.964

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280951
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
    4.2888   -0.0558   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.0164   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.4288    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.7694    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.8363    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.6229    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.3977   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    0.8404    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.9679    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.5905    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.8744    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.8982   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -2.3899    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.1281   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.5241    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.4329   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    2.0337    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    2.7744   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    2.0541   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.4803   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.2929   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.9132    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.9543   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.1077    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.6042   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -2.5679    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.2879    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -1.5030   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.9249   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -1.9581    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.42
11 -0.15
12 -0.14
13 0.14
14 0.08
15 -0.15
16 0.28
2 -0.87
21 0.4
22 0.15
23 0.15
27 0.15
3 -0.62
4 -0.14
5 0.14
6 0.17
7 0.37
8 0.01
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 3 4 6 8 10 rings
6 2 4 5 6 7 9 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005094B700000001

> <PUBCHEM_MMFF94_ENERGY>
47.0112

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411412903939141678
10608611 8 18411132575787413785
10967382 1 18338516322578734267
11132069 177 18410569570115143960
11769659 78 18339358668570641134
12032990 46 18410859896903387546
12403259 226 18340481278775511513
13140716 1 18412831299956664273
13288520 33 18340772551041901942
13296908 3 18340205288234277650
13380535 76 18340768139725347559
13675066 3 18202277022424086018
13690532 89 18410855426100791288
14325111 11 18410292553193316521
14911166 2 18338228267891669349
14965852 173 18411136948158579417
15196674 1 18410856585583816068
15219456 202 18341327893906745408
15442244 35 18410293601413107232
15536298 74 18342174501170815704
16945 1 18339929195162987673
17804303 29 18411985753902794180
18186145 218 18409443691493071213
18522853 276 18341892991670803968
19422 9 18334862740092419532
200 152 17846210060146162461
20510252 161 18270682085868374489
21267235 1 18410301310710773859
21501502 16 18337960089827810229
221490 88 18336834211590749162
2334 1 18338799047449138705
23366157 5 17969219109247366116
23402539 116 18271516520535523940
23463225 33 18409167697290314636
23559900 14 18342452617794194400
2748010 2 18339356482791133053
2871803 45 18262509424887966607
3312278 4 18411700976175198427
335352 9 18338798910015408437
4214541 1 18410292493000152556
5104073 3 18412263964683131888
633830 44 16877947139477844812
69090 78 18273208703385452407
7364860 26 18198060477110562656
8809292 202 18334580174120403187
9709674 26 18337112392338366082
9981440 41 17541663159309743192

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.49
2.19
0.62
3.67
0.14
0
2.13
0.43
-1
-0.03
-0.05
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.215

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280863
  -OEChem-09031415243D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1128   -0.8909   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.6247   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.7646    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.8281   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -2.9789   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.8694   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.4928    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7494    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2523    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0408    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.5761    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.9185   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5947    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.1705    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.1896   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.4487    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.4681   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.5974   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.8895   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -0.5315    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0578    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0920   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.5474    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.5832   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3567   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5050    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.7393    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -0.9249    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.09
12 0.03
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
126

> <PUBCHEM_CONFORMER_ID>
0050945F00000001

> <PUBCHEM_MMFF94_ENERGY>
63.6634

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259704501815817475
10319926 262 18198039440708472114
10411042 1 18266459996136868551
10493431 412 18054800477274442545
10616163 171 18411139112664406262
11046707 91 18409730677123910171
11370993 144 16916517955761329203
11543360 7 15719391793172269227
12107183 9 17541371342140675274
12236239 1 17749392534061481470
12363563 72 18339086002704009255
12553582 1 18335417984827221099
13140716 1 18340488962783208193
13288520 33 18410856568303811111
13675066 3 17917989503163926634
13862211 1 18411135875018635839
14386348 63 17917994953962754494
14790565 3 17907586822313171969
15042514 8 18410016533441990531
15196674 1 18410575127634143204
15536298 74 18268991053969707425
16752209 62 18261663818488179675
16945 1 18410573947008695237
17492 89 17979916334999118719
17804303 29 18413387644160661329
18222031 100 18270674402272329287
19141452 34 17846780749752405951
200 152 16588024589466838308
20028762 73 17985829461378751375
21033648 29 17203314598809963442
21065201 7 18341611465349671010
21267235 1 18408891762974708547
221490 88 18191593162225813571
2297311 6 18341902883091139510
23366157 5 17970347246368186860
23402539 116 18409726249144594518
23557571 272 18201721691948635868
23559900 14 18271250400689538198
25147074 1 18264787600074730613
2748010 2 18267295620510030677
3004659 81 18113614624936730478
312423 11 18190190164135409397
335352 9 18410291424544975637
4214541 1 18410855451569901696
474 4 17024325213363864316
5104073 3 18342177807789199753
559249 180 18261388901826549970
573450 72 18260823774456318682
59755656 215 18267868281237107870
602551 16 18412822482673668010
67856867 119 18260834856110609924
7364860 26 18054791946941650728
7495541 125 18130786776881943360
77492 1 17676211226149614980
7970288 3 18338515373228633302
8863177 126 17536044590725800739
9709674 26 18120654892652843899

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.55
2.4
0.89
7.48
0.59
0
-4.96
0.01
-3.3
-0.01
1.05
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.871

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280795
  -OEChem-09031415243D

 72 74  0     1  0  0  0  0  0999 V2000
   -6.6365   -0.6900   -2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.2867    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4804    0.4095    0.5543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2181    0.1800   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9307   -0.8174    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.9016    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.2852   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.0789    1.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1547    0.7401   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    2.0650    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    2.3379   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    2.0457   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1405    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.3316    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.1554    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -0.4595    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -1.4392    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.7067   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -1.9863   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.1218    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    0.7066   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.8761   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -2.8353   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.1345    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -0.3335   -0.8012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7286   -2.1737    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213   -1.5944    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.3497    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    0.0562   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.2659   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.7295    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.7215    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -1.8959    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.7183    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    2.0329   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    3.3008   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    1.3901    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    2.5726    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4121    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    2.8425    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    1.6047   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    3.3180   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.8732   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    2.0291   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.6812    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    0.6833    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.1612    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.7014    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    2.1368   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -0.8114    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.3615   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.9869   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -2.2734    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -0.9309    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.6448   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636   -2.6294   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    1.5337   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    1.1241    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -0.2890   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -1.3074   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.1962   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -2.2348   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -3.3532   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -3.5994   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0579    0.1002   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -2.5855   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -3.0191    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7294   -2.3585   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -1.3570    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -2.2969    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.5914    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073   -0.9711   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280795

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
3
4
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
15 -0.15
18 -0.15
20 -0.14
21 0.14
24 -0.14
25 0.28
26 0.14
28 -0.3
4 0.14
50 0.15
55 0.15
70 0.15
71 0.15
72 0.4
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 19 22 23 hydrophobe
5 2 3 4 5 6 rings
5 8 13 16 17 19 hydrophobe
6 2 4 7 9 11 12 rings
6 20 21 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050941B00000001

> <PUBCHEM_MMFF94_ENERGY>
81.7345

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.667

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13110955453232874514
10076449 9 18343591724973417942
10319688 67 12319444477216673110
10692045 39 14117526407132751612
11646440 116 10447649144929084843
117089 54 17700143102126100030
11963148 33 18041266725480823594
12011746 2 17967527978331654819
12236239 1 18342171215763531289
13533116 47 18060135470884851048
13617811 41 17458345226520927244
13673619 4 18341894074324491312
13782708 43 18343299262562996390
14028597 1 14548744971504654566
14117953 113 18187355542129975495
14251764 18 14979952584236018738
14251764 30 18342459240201248002
14556957 393 15647623250528360766
14767858 380 16805326574396469202
14904525 67 11026055968653407575
14955137 171 18413388756552104544
15131766 46 16484130782139357016
15183329 4 17313105245853833242
15276724 80 12685356432419386743
15352257 5 18273216395936247406
15361156 5 17168145646365691463
15510800 12 18409176527833434851
16994733 274 12468643854319796998
173720 79 14549017689132069824
18222031 100 17894624868257778928
20028762 73 18336540603110511634
21267235 1 18114184155539373297
21315759 40 16988559130366020787
21424621 283 9871751299286102884
21682296 61 18272656709983455658
23522609 53 17096941157044643996
23559900 14 17968932132633820745
23569943 247 18054513513097724362
23576562 1 16733838630482479103
3004659 81 17167857591003399537
335352 9 17822005407594609749
4340502 62 16128657474345356468
437815 12 18411703183667160408
46194498 28 18334577933091837508
474113 269 17489580152637079061
504579 68 17240203231127960894
5104073 3 14548433882917692178
5265222 85 14634878560719176161
563151 248 16487248880992648846
59755656 215 18186799149874437178
9831232 110 18411136901399677958

> <PUBCHEM_SHAPE_MULTIPOLES>
570.36
21.39
2.65
1.72
0.18
0.2
0.22
-17.16
7.01
-2.21
0.64
-0.85
-0.09
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1167.254

> <PUBCHEM_SHAPE_VOLUME>
330.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280793
  -OEChem-09031415243D

 73 75  0     1  0  0  0  0  0999 V2000
   -7.4382    0.1154   -1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.4100    0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0629    0.7278   -0.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2912    0.6030   -0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7055   -0.7731   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.8505   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.9111   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.0137    0.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6831    1.0174   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.2457    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.3269   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.5108   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    2.5125    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.2493   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    0.1652   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -0.6673    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    0.5885    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.4432   -0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0489   -0.2642    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -1.1765    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    0.2193    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -2.9280   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.7087    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5217   -0.4125   -0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9720   -2.3622   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -1.9351   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062    0.3086    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688   -1.9847   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.4195    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.0415   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.8381   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.3052    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.2601   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.4734   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.3029    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    3.1858   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    3.5347    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.6964    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.8328    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.5867    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    0.2054    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    3.2195   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    4.3936   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.8506   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.7546    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.9416   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    2.6889    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    3.0735    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.4656   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.8742   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.8851    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.6448    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -1.1312   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -1.4856    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391   -0.0318    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.3113    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748   -3.5161   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -3.0771   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -3.3433    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120   -0.1487    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952   -2.1027   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -3.4557   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1002   -2.3485   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181   -2.3606    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    0.4658    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    0.6895   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.9171    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9509   -1.7852   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274   -1.7295    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -3.0599   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -3.4948    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.9772    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317   -0.0003   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 73  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  2  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280793

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
18
10
7
16
20
15
17
14
19
3
8
9
4
5
13
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
12 0.14
14 -0.29
15 -0.15
16 -0.29
17 -0.15
18 0.14
19 -0.14
21 0.14
23 -0.14
24 0.28
25 0.14
29 -0.3
4 0.14
49 0.15
50 0.15
51 0.15
52 0.15
71 0.15
72 0.15
73 0.4
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 22 hydrophobe
3 20 27 28 hydrophobe
5 2 3 4 5 6 rings
6 19 21 23 24 25 26 rings
6 2 4 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050941900000001

> <PUBCHEM_MMFF94_ENERGY>
82.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.664

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16272206409817093346
10391435 84 18261670471703868346
10411042 1 18409730668397507732
10674148 151 17894911819781976953
11135926 11 18335700512572397455
11456790 92 17846232081198085019
11963148 33 18409724041569340886
12013929 27 17976245053543714279
12166972 35 17748831829875251620
12522641 126 18188498007588775828
12539745 222 17917715647580928376
12539765 74 11241965954249303432
12643181 29 18113900485333981267
12760667 363 18409731755271406393
13248334 5 18048880985358593500
13540713 4 15911380632735031436
13540713 5 15142624114095780740
13631057 29 18335984169233680368
13673619 4 18343301457634559480
13685833 64 18411700968313179520
13782708 43 18201720651959596533
13811026 1 18409447028745989994
13862211 1 18410858775980122957
13885169 127 18409729530547204573
14251764 18 17917992793583531564
14294032 229 16371836337208598429
14556957 393 15575288588013089390
14675019 173 18113336431383911725
15131766 46 16197871835026418704
15183329 4 17894346687457616211
15198563 99 16950554450843709669
15352257 5 18409450284648198458
15510800 12 18202290156392146278
16087824 20 18263362504741949557
18335252 98 18413108347607939442
18603816 31 17846488267154291799
18608769 82 18411979166235631346
18643901 69 18186522081275319591
20028762 73 18343866627722420326
20554085 129 11819277810990544876
21033650 10 16733541616456568165
21130935 74 18270401719483810531
21150785 3 13479135696200636330
21267235 1 18411139117618366772
21304304 249 18411139160067211375
21424621 283 10087644797041236693
21585482 111 10087379810655849139
21792934 111 18342449352796714416
23522609 53 18122099521867536052
23559900 14 18267018544017726745
255183 451 18335707131285851556
3004659 81 17967248719368229529
3383291 50 18334575746357826834
3627633 1 18337391526543063644
3633792 109 16805045112378630692
4340502 62 14549024273143108684
465052 167 18342742927297015508
5104073 3 18201153248953713216
5718773 13 18410575093332401134
5937810 71 12685080459396113295
59682541 35 17847056693006177714
59755656 215 18186519878078760115
6081469 158 18334293167732003285
6138700 20 18407760344124606875
636775 72 9006761082911521798
636775 8 18341058415971347558
9896288 288 17773323330913945752

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
24.48
3.24
0.93
12.02
0.78
0.13
-20.68
-0.07
0.8
-0.25
-0.48
0.08
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.483

> <PUBCHEM_SHAPE_VOLUME>
341.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280723
  -OEChem-09031415243D

 59 59  0     1  0  0  0  0  0999 V2000
    5.3811    0.3685   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    3.8782    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -4.2357   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.3904   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    1.6516   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.5209   -0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679    0.4207   -0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2148    1.0446   -0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2154    2.4903   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.4158    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    2.7675    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    2.2640    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.8569   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.1834    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0310   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    3.0099    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -3.3132   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8348   -3.9700   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.6424   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.0511    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    1.2156   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -3.6749    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -2.7886    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.8871   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -3.4486    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.5389   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    0.2308    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.0038   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    2.6037    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    3.1634   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.3731    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.7284    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.9013   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    3.3122    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.8145   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.5465    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.1373    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.8435   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -2.0817    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    2.9212    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    4.0686    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -3.1574   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -4.8914   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -4.2925    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.3421   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.8016   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.7879   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.1136    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -3.8939    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -4.6361    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    1.0860    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.4965    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -3.8427   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.5812   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -1.8257    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -4.4011    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -3.6391    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -2.7987    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.6122   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280723

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
134
118
80
41
14
70
107
120
165
57
29
137
32
109
170
132
49
69
121
62
131
20
155
119
47
135
95
150
139
15
42
140
46
87
76
54
64
96
92
111
59
17
58
104
65
67
79
115
6
105
103
160
50
75
133
94
61
89
31
126
88
56
123
74
60
27
167
130
113
85
44
93
68
86
149
71
81
162
4
128
98
100
136
52
148
163
21
159
18
25
144
153
33
40
26
164
108
30
73
169
157
116
158
53
8
99
82
83
156
143
161
78
122
106
154
102
151
36
166
90
19
127
124
72
37
145
138
146
141
12
147
142
39
28
43
66
97
101
84
114
129
125
117
38
22
7
10
16
23
152
110
77
13
5
48
63
2
91
55
11
34
168
35
45
24
3
9
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.45
13 -0.29
15 -0.29
17 0.42
2 -0.57
21 0.06
24 0.66
3 -0.68
35 0.15
38 0.4
39 0.15
4 -0.65
5 -0.57
53 0.4
59 0.5
6 0.06
7 0.14
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 12 14 hydrophobe
3 16 19 21 hydrophobe
3 4 5 24 anion
4 18 20 22 23 hydrophobe
5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005093D300000001

> <PUBCHEM_MMFF94_ENERGY>
21.1285

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17683249423227749171
1100329 8 18050016493291230970
13402501 40 18194688305144690267
14251757 17 18335138696326480803
14931854 50 18341604898402542581
15250474 111 18129653085503960325
17138139 8 17916565635774963605
20028762 73 18129657501157206054
20764821 26 18196086866523002959
21054139 6 18273209777581372892
21304303 94 18337378362941820833
21857420 4 15590701306215157085
373842 8 18410569548967927090
3882209 13 15662796223524317683
4283 87 17836644120042873363
463206 1 17834403323877300289
50150288 127 16986625021078363729
6433294 58 18411143506542128507

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.24
6.85
1.34
4.03
5.81
-0.23
-3.78
-3.49
0.38
1.33
2.17
-0.35
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.15

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280460
  -OEChem-09031415243D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.9855    1.0701   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.7490    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.9672    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    0.6275   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.7817    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.5839    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -1.2246    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.3015    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.5153   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.0649    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6971    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.2288    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.2127   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143   -1.0589   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -2.2857    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.5761   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.7614    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -1.9059    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.4886    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.3630   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.1835   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -1.8874   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005092CC00000002

> <PUBCHEM_MMFF94_ENERGY>
52.7942

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268168512509547414
10608611 8 18337667619850911817
10967382 1 18409727339733841683
11132069 177 18411692197066840642
11471102 20 18410568487677851325
12032990 46 18411143536490984787
12932764 1 17458330944926466595
13221675 6 18408603630276339179
13296908 3 18336265746762338603
13380535 21 18265060308516443632
13571099 22 18343865536668143377
14115302 16 18114476586434629566
14325111 11 18337669818979487017
14911166 2 18409731716363623198
14993402 34 18337391547810943943
15196674 1 18410291449750387027
15219456 202 18339363070970076914
15536298 74 18342174505323241232
15775835 57 18337393841566222433
16945 1 18336256843178881538
17804303 29 18410859849584829302
18186145 218 18186794794629405527
20201158 50 18341895156023227631
20645477 70 18342736334021290215
21267235 1 18410582790225194355
21501502 16 18338794644959824351
2334 1 18265613375739456962
23402539 116 18200864080909476431
23402655 69 18341036464071373949
23463225 33 18408318882666248842
23552423 10 18188206623283307314
23559900 14 18412545401933693686
2748010 2 18337106890242270422
5104073 3 18410292553514804571
528886 8 18410285900362691851
63268167 104 18340492273717443425
69090 78 18343012307519375879
7364860 26 18271526515478699144
74978 22 18410575119070465507
8809292 202 18261397762412595139
93112 12 18411419526773301055
9709674 26 18266178516116065418

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.15
1.81
0.67
0.39
0.22
0.04
-0.52
0.95
-0.43
-0.02
-0.23
-0.08
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.448

> <PUBCHEM_SHAPE_VOLUME>
145.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280445
  -OEChem-09031415243D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.2476    0.6707   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.7292    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.9245    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.9868   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.1826    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.1621   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.5858    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    0.6095   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.5085    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.3294   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -1.8398    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -1.7204    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.5884    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.8125   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.8539    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    1.8143   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.6165   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.3423   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.0230    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.1731   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.0095   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.6391    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.7469   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    1.6535    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    0.6166   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -2.2689   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.9687   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.4983    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.8036   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.1272    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.6393   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280445

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 18 19 20 21 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
162

> <PUBCHEM_CONFORMER_ID>
005092BD00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9346

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338220631946148362
10411042 1 17904486551842160651
10498660 4 18335696096813156637
10608611 8 18413387661625185128
10646746 165 18409166601983931430
11405975 8 18339923710320751066
11595378 159 17313656071225698436
12107183 9 17901094227556776866
12173636 292 18336543829078635781
12236239 1 17313103068727426734
12390115 104 18269851834699772553
12403259 415 18272930548756273160
12500047 106 18410854352258877006
12507560 40 18341612650749926244
12596602 18 16226058820067470680
13140716 1 17974016347161718235
13544592 145 18269002998748492134
14790565 3 17980769238194816601
15042514 8 18191311683514006523
15196674 1 18410856542470469902
15375358 24 18342739611250122414
15961568 22 18042124435382929948
17844677 252 18410863187070122744
18186145 218 18200882772549100160
200 152 17203330009316151082
20510252 161 18413672413735737553
20645477 56 18408606941764507773
20645477 70 17346045480878436734
21033648 29 18271515455484303296
21065198 57 18411136957128497514
21236236 1 18412545410259708743
21267235 1 18336837479813279235
21279426 13 18268433421533848014
21421861 104 17605544454481744546
23227448 37 18340766034874809709
23402539 116 18411694387500220214
23402655 69 18202281360298908980
23557571 272 18341339963086334372
23559900 14 18199467671631752798
245318 6 16449267575173549788
283562 15 18409728470297067627
3004659 81 18262525776461660358
335352 9 18266458698850835406
350125 39 18409736175209888081
3545911 37 18413110563204298804
4028521 119 18341048532212037453
4214541 1 18410856551292578020
474 4 16879078636249294636
495365 180 17632282476792585922
5104073 3 18408886204790909266
633830 44 18198897024848699269
69090 78 18343018904135721727
77779 3 18412263926155006356
9709674 26 18342182167424000502

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.3
2.56
0.69
7.23
0.13
0
3.79
-0.35
-2.36
0.14
0.24
0.02
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.446

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280443
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.0681    0.7800   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.8702    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -2.9343    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.8645   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.6490   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.6003    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    0.6394   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.3621    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0973    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.8145    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.6099    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.6835    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8062   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.7275   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4853   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.0335   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.0909    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.7831   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.3414    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.4043   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -2.5001    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.7750   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.4227   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.9600   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.8350    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -1.5187   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.2675    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.6081    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.6256   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.1037   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280443

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 10 11 rings
6 6 7 12 13 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
57

> <PUBCHEM_CONFORMER_ID>
005092BB00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7436

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335983090743610973
10319926 262 18339344337187947850
10411042 1 17833271196427205891
10493431 412 18339369544277550625
10498660 4 18336260146151624709
10608611 8 18342173405853837512
10646746 165 18410292501880224548
11315181 36 17967532415338923724
12107183 9 17973996255225508682
12173636 292 18409726227717107541
12236239 1 17458341966376888130
12390115 104 18270696268119625369
12403259 415 18202279234227041088
12500047 106 18411979165633848254
13073987 5 18334573538601782738
13140716 1 17974859676764465403
13544592 145 18269848531875060550
14508225 48 18124582335750861655
14790565 3 17908712730609502257
15042514 8 18192436496683379403
15196674 1 18411138009184468990
15375358 24 18272089392275024390
17844677 252 18338524131077601056
18186145 218 18201727210401115800
200 152 17060622204808618226
20510252 161 18342459253144016673
20645477 56 18410013234284757832
20645477 70 17203058396143606462
21033648 29 18271516554985427096
21065198 57 18411699920035301594
21236236 1 18412826893710328947
21267235 1 18337116777299593123
21279426 13 18269277859449011198
21421861 104 17750502976618702298
23402539 116 18412538829647092654
23402655 69 18131067100338114972
23557571 272 18342746247148492668
23559900 14 18271807861775124550
245318 6 16448986100328701468
283562 15 18410291424461079675
2916195 48 18342730849902058064
3004659 81 18335425613612532158
335352 9 18267022748231475478
350125 39 18410298038462750009
3545911 37 18342460348455732712
4028521 119 18341892965631935697
4214541 1 18411419514231212472
474 4 16879077545412114420
495365 180 17346021334593014002
5104073 3 18410011005465809410
542803 24 17530686524359763644
559249 180 18337386046670377618
633830 44 18199743644401676445
69090 78 18272086119177836790
77779 3 18412263930592437412
9709674 26 18342463655380539086

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.96
2.41
0.66
9.09
0.24
0
-3.75
0.48
-2.84
-0.06
0.21
-0.01
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.39

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280442
  -OEChem-09031415243D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.3490    0.7096   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.7060    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.9011    0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    3.0263   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.2239   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.5549    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.6458   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.4726    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.2899   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.8118    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.6894    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.5600    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.8517   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.8510   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    0.6478   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -1.2836   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.8775    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.1110   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.0501    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.0559   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.4407    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -2.6108    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.7902   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.6460   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.1968   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.6643    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.8866   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.9791    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -2.4768    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    2.8407   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    1.5293    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    2.3109   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.4055    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.36
6 0.09
7 0.08
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 11 rings
6 6 7 12 13 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
005092BA00000001

> <PUBCHEM_MMFF94_ENERGY>
73.076

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410012113245604533
10319926 262 18339063948769508186
10411042 1 17905327686837873835
10493431 412 18266747892205750961
10608611 8 18341611542363520808
11315181 36 17894911871184050652
11595378 159 17458613485371993544
12107183 9 17973714780222424266
12173636 292 18337106766210471725
12236239 1 17458340862464837058
12390115 104 18270695160076078769
12403259 415 18341058423358092492
13073987 5 18334011683743709114
13140716 1 18046636882621168155
13402501 40 18342454846370894816
13544592 145 18269567043876395422
14508225 48 18124582335793085639
14790565 3 17765159371574424025
15042514 8 18192155013238046963
15196674 1 18411138000552349382
15375358 24 18343585122880852822
16079462 125 17917982911249113712
17844677 252 18337961176818669416
200 152 17203892967806746514
20510252 161 18342178860641469907
20645477 56 18410012139009925665
20645477 70 17274551932084437142
21033648 29 17988912397350219136
21065198 57 18411418436373762754
21236236 1 18412825794103723159
21267235 1 18337117868263464819
21279426 13 18269277859338260870
21421861 104 17678165002762727890
23402539 116 18411694396121738324
23402655 69 18131348575256738404
23557571 272 18342463663959423836
23559900 14 18270956946706381360
245318 6 16665444729701080572
283562 15 18410291411644723587
2916195 48 18412821404668512224
3004659 81 18335987463975197830
335352 9 18194402195613346318
34797466 226 17916319384484553836
34934 24 18410570674206718414
350125 39 18339083799301429369
3545911 37 18342460352740066072
4073 2 18114186380612475458
4214541 1 18410856559856190824
441001 317 18410011035303648368
474 4 16879079735739829924
495365 180 17417514866170338066
5104073 3 18335141938530969610
5283173 99 18412544288867420176
542803 24 17458347455265932308
6327066 14 18116706319176437773
633830 44 18127123079056699621
77779 3 18411702067117945030
9709674 26 18342182167249985662
9981440 41 18333454226879685291

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
12.59
2.47
0.67
12.37
0.06
-0.01
5.26
0.1
-2.88
0.01
0.21
-0.01
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.378

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280374
  -OEChem-09031415243D

 47 48  0     0  0  0  0  0  0999 V2000
    1.8527   -2.5685   -0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.7425   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.5942   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -1.4514   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.7434   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.9396    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.7665   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.5929    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.3474   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.5888   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    0.7906    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.5211   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -0.8562    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.5846   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -1.8483   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.2762    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    1.4968    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.5268    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.5708    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    0.8143    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    1.6101    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    2.9264    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    1.6441   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.0500   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -2.4537   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -2.9225    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.9561    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -1.5886    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -0.9460    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -1.0570    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.0323   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    2.0230   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    2.3985   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -0.8812   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.5902   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.1640   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -2.3566    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    2.5777    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.6442    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -1.1022    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    1.3635    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.8656    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    3.6903    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    3.2580    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270    1.9226   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.6931   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522    2.3889   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280374

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
23
27
80
123
84
142
77
124
101
122
121
10
148
82
75
90
7
70
74
136
98
169
57
88
115
11
127
56
107
151
42
118
140
79
49
152
41
67
61
163
106
147
160
93
87
144
1
159
71
54
16
155
153
102
120
175
22
5
166
96
108
43
92
91
112
99
146
165
13
138
149
113
62
114
157
173
29
19
15
20
46
69
63
50
26
68
78
30
150
33
128
3
36
39
139
170
129
21
85
172
8
111
168
2
6
58
31
59
52
131
25
174
137
48
164
126
38
162
72
28
97
130
53
40
86
158
143
145
109
154
167
134
100
117
133
44
141
17
119
125
156
105
34
51
47
171
32
12
94
132
110
60
135
161
37
55
35
104
9
73
83
76
95
14
24
116
89
81
45
18
103
65
66
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.29
11 0.09
12 0.47
13 0.14
14 0.14
15 0.14
16 -0.15
17 -0.15
18 -0.29
19 -0.15
2 -0.57
20 -0.15
21 -0.28
22 0.14
23 0.14
28 0.15
3 -0.12
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
41 0.15
5 -0.12
6 0.14
7 -0.28
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 21 22 23 hydrophobe
4 6 7 13 18 hydrophobe
6 3 5 8 9 11 12 rings
6 8 11 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050927600000004

> <PUBCHEM_MMFF94_ENERGY>
45.7086

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 14045749262023133080
10928967 22 12324533103077683265
11370993 70 18268996397573616425
11552529 35 17827361290919897802
12107183 9 18194960738645673938
12422481 6 18337384942541639418
12467345 10 18409168805091229817
12596602 18 17822010968891527753
12633257 1 18187079542228718812
12670546 177 9943536201576565490
12892183 10 18336831990929497155
12969540 114 15339117948558349618
13103583 49 17894914026941181139
13583140 156 16558739139741608574
14178342 30 18262528107737650691
14251758 9 18130511847013606590
14251764 30 8501784018325893733
14251764 38 18411707552224374401
14466204 15 18343299288470216880
14790565 3 17974016338625044596
15188451 53 16951417684068931723
15209294 21 18272088313795186183
15238133 3 18114192903728476222
15256400 18 18339367370390712621
15475509 8 18269858522454300988
1601671 61 18410583877004544166
1813 80 16732706047352978478
20715895 44 18124601882136891905
20739085 24 17968101970815163220
21033648 29 17917417744449106562
22749437 52 18270413685299763193
23559900 14 17488764306171519014
238078 22 10881395439788888223
2838139 119 14836406943415778354
3117164 225 18408321064588756762
5104073 3 18335406985827277272
6328613 192 18335713740923735972
8217 86 9655278355357652545
9981440 41 18411424973762705595

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
12.29
2.98
1.38
0.52
0.75
0.1
2.89
-5.52
2.1
0.16
0.74
0
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.129

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280343
  -OEChem-09031415243D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.3256   -0.8658   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.6650   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    1.7247    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.8247    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -3.0185    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.5543    2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -0.7455   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    0.4858    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.7456   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.2883   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.0180   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.5360   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.7149    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.5474    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.9257   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.8685    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.1435    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -0.6343    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -0.0766   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3998    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.3325   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -0.4943   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.8883   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.0715    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -0.5880    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.0465   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.4053   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    2.4118   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    2.4741    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -2.7937    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -0.3751    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.1700    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.03
12 0.09
13 0.47
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 17 19 20 21 22 rings
6 8 9 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
435

> <PUBCHEM_CONFORMER_ID>
0050925700000002

> <PUBCHEM_MMFF94_ENERGY>
67.9013

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187366532376097179
10319926 262 18198887155530876618
10411042 1 18267306624464364199
10616163 171 18411422791027885687
11045977 3 17988636389587437640
11046707 91 18409731781088721831
11132069 177 18342179934140791333
11370993 144 16773248296511877579
11552529 35 14260485002790182821
12107183 9 17540809500193799274
12236239 1 17821733810620706086
12363563 72 18339368581624426103
12553582 1 18408889555155666595
13140716 1 18340771541661452937
13288520 33 18411422821308590263
13675066 3 17775002409702089546
14386348 63 17846783983788497886
15042514 8 18410580587265310395
15099037 37 18343299271068437565
15196674 1 18411421755945834109
16752209 62 18334289868595986291
16945 1 18411422778686062261
17349148 13 17748826302436736570
17804303 29 18413671322582201833
1813 80 17458069226905034038
18186145 218 12612750207294412564
18222031 100 18270959167125326031
18681886 176 18336270124256880678
19141452 34 17775287205258622471
200 152 16660645137605500828
20028762 73 17986393510885979071
21033648 29 17131540674461138658
21065201 7 18342460283973285510
21267235 1 18337399322303363739
21728266 224 18261944198090091298
2297311 6 18342468031962295414
23366157 5 17970912403723827780
23402539 116 18410573976646049422
23557571 272 18129948871279935700
23559900 14 18200040530026961414
25147074 1 18264788703960466501
2838139 119 14691740792871930569
3004659 81 18186521037688015310
312423 11 18190191263647082733
335352 9 18410856577895734581
474 4 17096946861146042884
5104073 3 18340771541286848633
573450 72 18260825981905919954
59755656 215 18268151959405414926
602551 16 18413105061377832954
67856867 119 18188777270541336308
7495541 125 18131914871464346032
77492 1 17676776383674054532
7970288 3 18338799051639604983
9709674 26 18121220046008890539

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.99
2.34
1.06
6.01
0.56
0.11
-4.89
0.67
-3.56
0.02
1.76
-0.17
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.873

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5053503
  -OEChem-09031415243D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.6186    0.2965    0.0422 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6332    0.2703    0.0319 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209   -1.1590    1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    0.5807   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.8762   -1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.6781    0.4102 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5836    1.4064    1.0278 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.6076    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -0.7555    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.6372    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -1.8079   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.4030   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -2.4837   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.4552   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.7094    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.0693   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    1.4284   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5053503

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.17
10 0.28
15 0.4
16 0.5
17 0.5
2 1.17
3 -0.68
4 -0.77
5 -0.77
6 -0.95
7 -0.95
8 -0.95
9 -0.95

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 6 8 anion
4 2 5 7 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
004D1C3F00000001

> <PUBCHEM_MMFF94_ENERGY>
-23.1445

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15975260484091061294
15775835 57 18409452496207897392
16945 1 18201708544668620950
21040471 1 18340773735877739118
21922407 69 16082490183807164976
23235685 24 18335145279904722837
24536 1 18053371116167723403
5084963 1 18186522107008024311

> <PUBCHEM_SHAPE_MULTIPOLES>
192.99
3.1
1.6
1.3
0.04
0.09
0.27
-0.28
-0.02
0.03
-0.11
-0.05
-0.06
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.595

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4739621
  -OEChem-09031415243D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.6259    2.0962    0.0764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    3.1579   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    2.3371    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.7301   -0.7186 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    0.4148    0.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    0.1591   -1.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -2.7261   -0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    0.6807    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.2879    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.5177   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -1.5822   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.4193    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.6137   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.7235   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.5932    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -0.8410   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -1.2640    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.9820    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.5079   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -0.1847    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.2537   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -2.1663    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.7304   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -2.0710    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -2.0266    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.8537    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.3622    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -1.3992   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.5727   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.0646   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -3.4292    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -2.8447   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4739621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
8
6
5
7
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.85
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.37
15 0.17
16 0.17
17 -0.15
18 0.14
19 0.14
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.65
31 0.4
32 0.4
4 -0.29
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
6 5 6 14 15 16 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0048522500000002

> <PUBCHEM_MMFF94_ENERGY>
57.2508

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18343024397424935679
11471102 22 16486111917640161488
11582403 64 15607841717313595336
121448 382 17024054686158108802
12173636 292 9007060158484057729
12202030 40 17774724143466797742
12363563 72 18411693318275156151
12553582 1 18334020479704557075
12633257 1 14620804803104116039
12788726 201 18261679151680013049
16752209 62 18190737527600116769
16945 1 18263354798720917417
1798214 55 8862952675216027887
18981168 100 11602833354102289468
20291156 8 18339932596687460999
20361792 2 18342460386899396477
20600515 1 18267000817696283089
20645477 70 17977663435884399623
21452121 199 18190727812189005377
21486144 27 12901839250498346108
21731516 1 18409738369283749913
23419403 2 17617320356252317312
23557571 272 18129930196371612952
23559900 14 18340191995885749952
3082319 5 16732979829795413079
31174 14 16630517445241515530
484985 159 16265214405060565982
5262128 65 18336284395652509590
81228 2 18128815253121962977

> <PUBCHEM_SHAPE_MULTIPOLES>
363.2
6.82
2.65
1.89
0.17
1.18
0.47
-5.48
-1.98
-2.18
-0.01
2.06
-0.55
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.342

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4369270
  -OEChem-09031415243D

 61 65  0     1  0  0  0  0  0999 V2000
   -0.5692   -3.1359    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.0572    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746    1.7315   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    1.1208    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.7302    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1369   -1.4684   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4350    0.0464   -0.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4197   -0.9169   -0.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.3426   -0.9420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9177   -0.3634    0.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3826    0.7430   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.1153   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.0234    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1953   -2.1706    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.3807    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.8668    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -0.8137    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.8691   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -1.8456   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.2904    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.1693   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    2.5113    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    1.7957    1.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3902    0.5639    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    1.4499   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    0.3439    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.0878    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -1.9492   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.4962    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.2646   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.0957   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.6565   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.5186   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.8228   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.8912    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -3.2570    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -1.8937    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.6077    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -2.2436    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -2.3238    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -2.3593   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -1.6344    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -0.2177    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    2.4122   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    2.0322   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.4153   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -1.2911   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.5649   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.1150    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.1904    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -0.0953   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -1.2133   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    0.4202   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    3.5600    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    2.5154    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.2010    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -3.6201    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.3885   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.9767   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -0.2488    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    3.0211    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 57  1  0  0  0  0
  2 23  1  0  0  0  0
  2 61  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4369270

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 0.14
2 -0.68
23 0.28
24 -0.28
25 0.42
26 -0.14
27 0.71
3 -0.43
4 -0.57
5 0.28
57 0.4
60 0.15
61 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
5 3 24 25 26 27 rings
5 5 8 13 15 17 rings
6 5 6 7 8 11 12 rings
6 6 7 9 10 14 16 rings
6 9 10 18 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0042AB7600000001

> <PUBCHEM_MMFF94_ENERGY>
93.9402

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.012

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15338834330630295976
10692045 39 18263633001164670970
11089746 13 18343863294774238974
11578080 2 18270401710566581466
11640471 11 18060701719035454146
11796584 16 12180140743729591793
11961588 58 16916776422666722569
12166972 35 17488464070603676490
12403259 415 18341063989699128659
12422481 6 17749655303743604476
12553582 1 17531245084672018732
12633257 1 16225765250430784072
12670546 177 12607409905241335816
13140716 1 17895195545305654674
13224815 77 17604992688253766278
13533116 47 18336268925001220971
13544653 18 10881405339756843309
13583140 156 18339369651039615283
13675066 3 18186520986264198735
13692114 37 18113904896803633747
13965767 371 18114730629803230456
14178342 30 18043532930957001978
14251764 30 8430313545895297209
14955137 171 17974843969795290058
15183329 4 10735880543936712267
15238133 3 17967819353477475652
15664445 248 13110665169151893226
17349148 13 17022908964798048679
17492 54 15554448526124153176
1813 80 8286196137352555915
18222031 100 8646766681961858153
192875 21 17060063609756908560
193927 3 8935000395271568973
20157964 124 18343863290864529725
20715895 44 18130785599481051857
20775438 99 9798820637366749368
21033648 29 18336558195269727392
21421861 104 15357699712643239508
21452121 103 18334571304764822160
21475661 188 18041273262589085821
21756936 100 17765710609837798596
21792934 111 17822583690930314337
22122407 14 18128830642591217257
22149856 69 18117585997719693065
23227448 37 18271240625058921095
23559900 14 17823147743297393218
2838139 119 17561358495943288240
3004659 81 11815897833871433756
3472631 163 18060135461767310853
34797466 226 17703794704541780541
350125 39 18188211979561193508
4340502 62 18259991457497793859
465052 167 12324252645991909865
474 4 18272367585754114250
495365 180 18411703171003908210
5104073 3 18335416885147087539
513532 50 18201727228166534862
58807428 26 17603859014060615898
633830 44 17631465496460771635
7808743 9 18044670929850092900
7970288 3 8358272448747865960
8509985 295 17095249120196839629
960060 61 14117517636176490785

> <PUBCHEM_SHAPE_MULTIPOLES>
532.17
11.28
2.57
1.72
9.56
0.45
-0.25
-8.08
2.81
-1.31
0.3
-0.73
-0.06
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1150.255

> <PUBCHEM_SHAPE_VOLUME>
291.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3941250
  -OEChem-09031415243D

 50 51  0     0  0  0  0  0  0999 V2000
    0.9102    1.6362   -0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.3372   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -4.4362   -0.8266 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2387   -3.4664    1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    2.5279    0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -3.5979    0.0951 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2705   -0.2711    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -0.9426   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.1089    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.1422    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    0.5358    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1539    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.9841   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -1.0254    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.0919   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.8496   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.8349    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.9015   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    3.4456    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -2.7729    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.5720   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    2.8424    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.5678   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    4.2294    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -1.9760   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.9833   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    0.9070    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.7633    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -0.7924    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.6121   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.6245    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.2573    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -0.2977    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -2.2050   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    3.5551   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    2.6555   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -1.7049    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -3.6191   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    3.6161    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    4.4233   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    2.2683   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    3.5695   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.7970    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.0901    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.4500   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    1.8888   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.5794   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    4.3115    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    4.4520    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    5.0253    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3941250

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
36
49
56
57
5
12
61
20
17
63
22
30
15
66
51
7
34
55
47
6
26
27
58
8
33
25
41
37
42
43
4
40
64
14
23
53
39
16
24
11
60
9
3
29
31
32
54
21
67
2
19
18
62
44
48
50
65
35
59
52
38
10
46
45
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
12 -0.14
13 0.66
14 -0.15
15 -0.15
16 0.28
17 -0.15
18 -0.15
19 0.27
2 -0.57
20 0.13
21 0.27
22 0.27
3 -0.52
33 0.15
34 0.15
37 0.15
38 0.15
4 -0.52
5 -0.81
6 0.91
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
5 7 8 9 10 11 rings
6 12 14 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003C238200000001

> <PUBCHEM_MMFF94_ENERGY>
61.4066

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18268716013138966264
10074138 170 18048558665632002602
108634 29 18411973667769995190
114674 6 17327751591413621609
11578080 2 17915732287713207432
12293681 25 17702400463716036222
12293681 4 18339626941097790583
12788726 201 18189895507972983738
13032168 30 18128800989598856605
13140716 1 18194402414577160747
13533116 47 17189254899351539153
138480 1 16609137106484262377
14863182 85 17903937555656735260
14866123 147 17975115566816803010
17138139 8 17910914116449898165
17980427 23 16619535802455517522
19591789 44 17833265316579333382
20028762 73 17838037222560698591
20775438 99 16542938290647960103
21041028 32 18119804965938203398
21344244 78 17835507598539834586
23419403 2 17414978429767054536
56638632 10 16470907144585954480
6287921 2 17691691086784598529
6442390 28 18196656185738974520
7164475 11 18336549442680259454
7471813 234 17976530930080238398
81228 2 18262779853319243576

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
6.89
5.92
1.4
4.81
9.57
0.06
-7.59
0.74
1
0.07
0.18
-0.25
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.065

> <PUBCHEM_SHAPE_VOLUME>
265.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3831656
  -OEChem-09031415243D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.7207   -0.6948   -1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -1.7381    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -1.9262   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.6780   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.4117    0.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    0.4513    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7188    0.5885    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.6087    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6625   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8421   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.5849    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    1.8208    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.5660    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.8398    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6463    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -2.9328    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    0.5771   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.4980    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.2381    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.5977   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    1.5784   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    1.7669   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    0.4007   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.2614    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -1.4944    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    2.7561    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.7880   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -1.5417   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -2.9431    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -3.7663    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -3.1077   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.6085   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.4178   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.3696   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3831656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
37
49
29
30
51
33
60
41
22
63
25
28
54
62
53
34
35
15
6
42
52
56
23
9
55
12
4
48
18
38
44
24
21
27
26
64
16
58
50
2
31
19
43
32
57
17
59
20
61
10
45
13
39
3
47
40
5
11
14
7
46
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.28
17 0.28
2 -0.36
23 0.36
24 0.36
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 -0.36
5 -0.99
6 0.33
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 10 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003A776800000001

> <PUBCHEM_MMFF94_ENERGY>
58.8965

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.662

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18262508213506307250
10922523 26 18115580427247027789
11031198 65 18259992565029734552
11578080 2 17771028680248796888
12202030 40 14836114502770063711
12553582 1 18272366447408660041
12616999 72 18259990366101275266
12670546 177 18268445692456074404
12932764 1 18342171172201987249
14178342 30 18270661160792755995
15279307 12 18343585148524094883
15375462 189 18342458136178239075
15775835 57 18410578387698787901
16752209 62 17274259418746265809
16945 1 18411691089002565377
18186145 218 18340204189044851464
18522851 12 18343021081868588063
18619055 16 18267857290114564561
19786989 88 17240770596508150798
20645476 183 18343584044991670247
20645477 70 18263922151163412947
21634736 98 18129664248039332652
22802520 49 17751069215678353645
23114952 82 17677900015706276870
232386 152 17631152131141177522
23402539 116 17168135754597391292
23532345 88 18042683906063843078
23598291 2 18199193879844755891
25 1 18260550021709370040
2748010 2 16036055845187877944
2871803 45 18196643210748294391
34934 24 18271522022441734880
58051976 100 18342175596514044229
74978 22 17917984005991117617
90525 40 17988364771861214781

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
6.41
2.3
1.27
0.01
1.33
0.43
-0.35
1.94
0.82
-0.2
-0.04
-0.05
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.842

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3397945
  -OEChem-09031415243D

 26 28  0     0  0  0  0  0  0999 V2000
   -3.1966    1.0143   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.3836   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.3947   -0.0526 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7176    1.7167    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.8857    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.0505   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.5207    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.1027    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    1.4689    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.3589    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.6246    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.7468   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -0.9910    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.2624   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    2.7105   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.8533    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    1.0722   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    1.5471   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.1795    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    2.5454    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -2.4388    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.8259   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -2.0630    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -0.4934    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.3061   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -0.3437    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
3397945

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.35
14 0.56
19 0.06
2 -0.36
20 0.15
21 0.15
3 -0.09
4 0.14
5 -0.14
6 0.35
7 0.09
8 0.25
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 1 2 11 12 14 rings
6 3 4 5 6 7 8 rings
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0033D93900000001

> <PUBCHEM_MMFF94_ENERGY>
35.9494

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411693266598482931
10130415 120 18409164403018672362
10465860 71 18269576991199585380
10608611 8 18410288142320081709
10967382 1 18410575114733170234
11132069 177 18412820270438151042
11471102 20 18410288133608412237
11543360 7 15864363483552459830
11769659 78 18412259566573335854
12032990 46 18409735087997385395
13221675 6 18410292501643023074
13288520 33 18341334388598858566
13690532 89 18409448055570364010
14115302 16 17967825958820516366
14144814 61 18411700993165176513
14325111 11 18410293639835788717
14911166 2 18338228280786906381
15196674 1 18410575110438176932
15219456 202 18339920514733428160
15442244 35 18339080376438951560
15536298 74 18342737451097791768
15775835 57 18408328799598133244
16945 1 18339362967853958001
17802600 8 18409441483916953812
17804303 29 18412829070905313668
17844478 74 18040159526219269453
18186145 218 17821722849220744287
18522853 276 18342173358566934360
19422 9 18410579508511061845
200 152 18060410322805388327
20201158 50 18412827958292701110
20645476 183 17897182405566161702
20645477 70 18411980277793319695
21267235 1 18410583880803989651
21501502 16 18411140280889787813
21501925 9 18411128152392579034
221490 88 18263651829953038898
2334 1 18267021845834369929
23402539 116 18272641316619986190
23402655 69 18412538804362838933
23463225 33 18409449172103436542
23552423 10 18261672665909565802
23559900 14 18342172238176516978
2748010 2 18338515373264322325
335352 9 18338516318151885597
5104073 3 18411138060396919456
528886 8 18411414012066753187
7364860 26 18270679900083708216
8809292 202 18261116300173099843

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.48
1.7
0.62
0.83
0.25
0
-1.32
-0.33
0.3
0.04
0.07
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.944

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3038495
  -OEChem-09031415243D

 62 65  0     0  0  0  0  0  0999 V2000
    3.9917    2.1111   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -2.2070    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.3832   -0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.3824   -0.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.7329    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.9717   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.6672   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -0.0507   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -1.8034    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.2523   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -3.3701   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.5645    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -3.9679   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -4.0277    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.7988   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.2648    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    2.7335    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.1996    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    2.4338    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.9161    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.6182    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3954   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.0156   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.2111   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.0043    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    1.8352    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    1.2143    1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    1.8316   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.0619    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    3.0505   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    3.6644   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.7391   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.7375   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -3.7192   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -2.4932   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.9857   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -0.1654    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -2.1069    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -1.9948    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -4.2681   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.9145   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0161   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -2.3932   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -3.3705    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -4.9794   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -4.4768    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -4.6554   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.6762    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.4599   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    3.7116   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    0.9686    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    3.1612    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    3.5015   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    3.4734   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    4.2017   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.4622   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -0.4602    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    1.6755    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    1.3704   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989    3.5598    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818    3.5201   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    4.6132   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038495

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
127
65
113
145
122
114
148
138
85
74
49
12
134
146
40
102
59
60
53
110
48
52
126
18
109
141
128
111
82
11
131
67
98
95
92
100
140
36
31
147
70
83
61
143
72
78
33
118
56
17
1
24
124
29
45
137
87
22
120
35
107
88
32
51
10
42
15
104
129
41
28
96
63
105
62
21
136
116
58
133
44
121
86
19
4
103
135
91
144
39
66
34
106
3
117
46
130
142
7
112
81
69
119
132
80
97
101
64
14
125
30
76
90
54
23
99
68
139
84
93
5
20
89
55
123
37
2
57
73
8
79
25
38
94
27
9
115
77
50
13
26
75
43
71
108
16
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.27
12 0.1
14 0.3
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.09
22 0.28
23 -0.15
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 -0.15
4 -0.84
48 0.15
49 0.37
5 -0.73
50 0.15
51 0.15
52 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
62 0.15
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
6 12 15 16 17 18 19 rings
6 21 23 24 25 26 27 rings
6 24 26 28 29 30 31 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002E5D1F00000006

> <PUBCHEM_MMFF94_ENERGY>
98.2566

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 18125156027660733006
10675989 125 17981044111732388305
10838868 217 18190730956405493500
10904742 38 18336817607416221621
11059845 2 18339906209131198242
11112241 14 18268144267693753597
11374522 34 18410857689586739813
11399510 152 17749971993400425651
11479125 193 18200305508266551993
11828042 140 17605546657679337285
12422481 6 18187639220076645356
12655387 17 15647349516090519101
14251764 30 8790591646154423801
144659 39 18259977167550892688
14904385 31 18409448076861182028
14950920 106 17096364110944538842
15274700 34 17822868597442677071
15513586 35 17614014301081493433
1768 210 17917421034657500145
18393751 57 18334588962346606395
19246450 95 18264747949427109290
19304152 47 18117853306992687674
19309040 13 17131009589450191739
21033648 29 18261678060910781101
21223535 225 17340985390342518483
21302155 148 18340209721131202480
21388113 180 18337674105509868397
21792965 68 17774996947680791224
2748736 6 18201144490824371248
3459 39 18058724840400035674
376196 1 18340772533488389351
397638 26 18412820288151036960
4112364 45 18262792961095682355
4371632 12 18266739074711212485
437795 96 18410567418326771865
5047190 19 8862399668845113672

> <PUBCHEM_SHAPE_MULTIPOLES>
611.28
17.22
5.91
2.16
5.53
2.79
-0.29
-21.06
-4.91
-2.03
2.42
-0.3
-0.47
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.585

> <PUBCHEM_SHAPE_VOLUME>
338.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3032771
  -OEChem-09031415243D

 54 55  0     0  0  0  0  0  0999 V2000
    0.5430   -0.3086    0.6393 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.5188   -0.0594 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0506   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    2.7015    3.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.1599   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.5960   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.0727    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.3400    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.5581    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    0.1649    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    1.0556   -1.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.1074    2.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    2.2219   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    3.0459    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    0.9693   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5582   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.0181    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8144   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    3.3754   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.0899    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.4369    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.9531   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -1.4719   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.2039   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -2.8982    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -0.8035   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -3.7870   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -3.3495    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -5.1267    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -4.6893    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.5779    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    3.3717    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    3.9600    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.5058   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.0860   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.8807   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.5187   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    3.2279   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    4.2966   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.5524   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    2.1125    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    2.6471   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.4218    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.3672    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -1.7657   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -0.9338   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -0.4914   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -3.4517   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -2.7019    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -5.8185    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -5.0429    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -6.6214    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.7747   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    2.5649    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032771

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
83
51
88
29
71
72
103
116
35
43
61
120
49
75
84
102
106
32
48
105
89
82
97
22
14
101
9
15
8
20
30
92
52
53
57
80
37
42
45
41
85
81
98
25
55
24
111
78
59
13
121
39
67
114
79
112
122
76
74
27
46
95
10
119
44
7
38
77
109
108
94
23
50
17
34
62
26
107
4
54
19
6
33
40
5
100
86
117
73
11
96
18
56
91
93
3
113
65
66
31
104
63
70
69
47
68
28
16
21
12
110
115
99
118
60
58
90
36
64
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.24
10 -0.62
11 -0.62
12 -0.9
13 -0.03
14 0.44
15 -0.04
16 0.14
17 -0.14
18 0.28
19 0.14
2 1.51
20 0.41
21 0.57
22 0.16
23 0.62
24 0.48
25 0.09
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.55
30 -0.15
31 -0.15
4 -0.57
41 0.06
42 0.15
43 0.4
44 0.4
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.5
54 0.5
6 -0.77
7 -0.77
8 -0.7
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 12 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 10 11 24 cation
3 10 12 20 cation
4 2 6 7 8 anion
6 10 11 17 20 22 24 rings
6 25 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002E46C300000001

> <PUBCHEM_MMFF94_ENERGY>
68

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18127997247321458022
108634 29 17475777128433267895
1100329 8 18266462203391076823
121448 382 18342740706424526437
12712778 12 18193542583747303866
13911987 19 18261117369688528804
14251757 5 18191872434106185318
14787075 74 18060419135904920728
14866123 147 18336547234925229098
16728300 4 17749103370524151914
17349148 13 18271818916889550212
17627616 140 18336257942707145647
19319366 153 18340206293905699175
20600515 1 18270412688624978324
21796203 349 16538810190961907586
3178227 256 18337120063798627939
392239 28 18059860519662919168
484985 159 16246226122510604873
484989 97 18046624788167823151
6287921 2 17835231251785905218
9981440 41 18334578997373074443

> <PUBCHEM_SHAPE_MULTIPOLES>
590.52
8.53
6.71
1.96
7.84
12.32
-0.79
-4.31
2.81
-0.15
-2.24
-0.59
-1.66
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1207.344

> <PUBCHEM_SHAPE_VOLUME>
342

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3002119
  -OEChem-09031415243D

 52 53  0     1  0  0  0  0  0999 V2000
    1.4134    2.5051   -1.4821 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    3.4072   -0.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0874   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    3.0137    2.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.5567    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    0.2546   -0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -2.5860   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -3.5941    0.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.8796   -2.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.3819   -0.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6124    1.2546    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861   -0.1670    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.8730    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    2.4279   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.9653   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.3455   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5142    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -0.9940   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -1.8629   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    1.7641   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.6126    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.8071   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.3371    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -2.7843    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.4442    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -4.3222    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5934   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.9907    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    1.3617    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.5927    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.2191   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.2037    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.7383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    3.4129    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.1832    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.6353    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.1798    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.8250   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.5373   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    2.8510   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.4480   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.3268   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.4929    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.2223    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.3552    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -2.9142    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    3.6906    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -0.8483   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -0.7065   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -5.3725    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -4.1909    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -4.0809    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3002119

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
55
14
4
24
69
27
116
58
80
90
82
57
46
89
31
45
98
97
73
100
39
8
62
34
40
47
91
53
23
87
71
79
59
41
94
30
51
92
93
25
118
50
37
67
20
26
44
108
105
52
78
60
85
102
18
2
99
42
5
84
81
104
107
111
76
56
95
22
35
28
15
117
11
29
83
96
49
103
43
7
16
12
114
86
3
74
70
75
21
64
113
48
38
112
36
77
115
17
32
110
9
72
6
66
65
33
109
68
19
54
61
106
13
10
63
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 0.28
13 0.28
14 0.23
15 -0.04
16 -0.03
17 0.14
18 0.44
19 -0.14
2 -0.1
20 0.14
21 0.28
22 0.41
23 0.57
24 0.16
25 0.48
26 0.14
3 -0.56
4 -0.68
45 0.06
46 0.15
47 0.4
48 0.4
49 0.4
5 -0.57
6 -0.47
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 7 8 25 cation
3 7 9 22 cation
5 1 2 14 15 17 hydrophobe
5 3 10 11 12 13 rings
6 7 8 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002DCF0700000001

> <PUBCHEM_MMFF94_ENERGY>
74.2579

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18267583507809279434
12156800 1 16325493184168857628
12539773 59 18059842970041139886
12633257 1 18336265764147695996
12788726 201 17773058516252968105
13122387 1 18192986029031704662
13140716 1 18339363096671321862
13965767 371 15106613725084484755
14251757 5 18262812881928921742
14787075 74 18342455976226719231
16120349 306 18266443335858092120
19930381 70 18117831105910549543
20600515 1 18267593596175800660
20775438 99 16399107901695324222
23559900 14 16317236126596150966
3027735 51 18193822761153755045
35225 105 17533526597001203954
392239 28 18340504321596990419
469060 322 18188507782258880321
539174 4 17766851532753772160

> <PUBCHEM_SHAPE_MULTIPOLES>
505.23
6.81
5.39
1.89
7.27
3.84
-0.37
-1.1
-1.38
-0.35
-1.35
-1.28
-1.44
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.866

> <PUBCHEM_SHAPE_VOLUME>
302.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3001028
  -OEChem-09031415243D

 46 49  0     1  0  0  0  0  0999 V2000
    5.4962   -0.1717    0.7514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -1.2741    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.0692   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    0.1809    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.8000    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.5892    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.6662   -0.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6512    0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6769    0.7969   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9911   -0.3689   -0.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1123   -1.8050   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.7333    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -1.7482   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    2.1283   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -0.3987    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    1.0890    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.8388    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.2590   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.2407   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.9884   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.3702   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.0815   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.2620   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0374   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.6527   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.7275    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2441   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -1.7724   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -2.7695    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    2.6765   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.9487    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -2.0188    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -2.5296   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    2.9763   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    2.2011   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    1.3390   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    1.3671    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.8783    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.0426    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.7778    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.4700    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    3.0833   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.3429   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    2.0399   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -2.1408   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -0.2230   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3001028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.67
10 0.14
15 0.45
16 0.06
18 -0.14
19 0.14
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.08
3 -0.27
4 -0.68
43 0.15
44 0.15
45 0.15
46 0.5
5 -0.65
6 -0.65
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion
5 7 8 12 15 16 rings
6 18 20 21 22 23 24 rings
6 7 8 9 10 11 13 rings
6 9 10 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002DCAC400000001

> <PUBCHEM_MMFF94_ENERGY>
68.3965

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341608248704003168
106641 1 18131067181567875866
10670039 82 10159712304354547642
10675989 125 16823610069619357349
11045977 3 17846493760105817200
11132069 177 18272094893690189887
11315181 36 18333453162001660029
11646440 116 18130798875287786873
11796584 16 16732985336154438250
12035758 1 18336564737412261241
12236239 1 17676490548735819868
12403260 363 18340209695704342261
12507557 5 18060424620878292585
12516196 113 18060703892014690217
12596602 18 18412542107150271098
12633257 1 18410014376777739734
12670543 26 7853577919868548728
12838862 33 18339629071839373477
13140716 1 18269552917443894524
13288520 33 11891333149447585007
13533116 47 17531243933974120010
13668630 136 15574715781446962922
13862211 1 18409166632196571143
13914758 101 17095794444131752071
14251764 18 18335704969961940980
14341114 176 18412261714916690512
14466204 15 18410012096361225497
14790565 3 17617666896121521388
15183329 4 9295296062575294472
15196674 1 18340495478200779167
15788980 27 18259988175462199852
17349148 13 16877947105502825634
17857418 61 17603583019551455666
1813 80 17385730166754415966
19489759 90 18259704493510647993
19784866 140 13479125791842508596
20567600 247 15213016080860311136
21033648 29 17489013886510047537
21130935 74 18272373035868010034
21267235 1 18339657701748308535
21421861 104 17969501498666950450
21637258 2 16515678970199779491
22079108 93 16487249989241792950
22122407 14 15697725903482915139
22182313 1 18198909110923587388
22224240 67 17918267671448544038
23198884 109 12175620689734129268
23366157 5 17899982930201630524
23402539 116 18411415116126562559
23559900 14 18269571450586655510
23569914 152 12545133566786873227
25147074 1 18197775716224966612
26918003 58 17894353293211937539
2838139 119 14333406753191538522
3004659 81 18186812378621193652
335352 9 18410577292830436965
3383291 50 18260834843104720435
34797466 226 16128662980524961156
34934 24 18341331111011356199
350125 39 18412546535531260156
3545911 37 18059861657802566726
3680242 22 18335144146249550354
392239 28 17703793630177529816
4340502 62 15482676783792671636
5104073 3 18337963397300846889
559249 180 18114460085444454593
59755656 215 18200602402207640926
59755656 520 14476956779316430804
7226269 152 18259982648066578401
9709674 26 18340503222285705479

> <PUBCHEM_SHAPE_MULTIPOLES>
468.41
14.15
1.99
1.16
10.7
0.33
0.43
-1.65
5.24
-1.07
-0.17
0.61
-0.21
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.429

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3000667
  -OEChem-09031415243D

 44 47  0     1  0  0  0  0  0999 V2000
   -4.9484    0.1220    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.4880   -0.6904 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.9856   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.1426    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -3.2973   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.9005   -0.7172 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.3267    1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0979   -0.8366    0.8499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8602    1.2169    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7497   -0.6249   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3953    0.7656    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.2675   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7330    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.4029   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.6401    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.9630   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8062   -2.4097   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.0409   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.1796   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.2147    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    2.1008   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.7067    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.8644    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.2029    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -1.8387    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    2.2852    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -0.9548   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.3890   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.9701    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.3557   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -1.1292   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.3206    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    2.4942   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    1.0072   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    1.0886   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.8808   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.6026    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -2.6840   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    1.3732   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -1.0845    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1716    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    3.0028   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.5266    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    2.5825    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3000667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
59
45
15
57
65
35
64
11
38
14
28
30
10
54
33
63
5
17
61
53
19
37
18
60
62
44
50
16
48
20
26
22
58
4
52
39
7
56
13
32
43
27
25
49
1
9
8
47
21
55
42
51
46
3
40
23
24
36
29
12
31
6
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 0.35
13 0.28
14 0.26
15 0.66
16 0.2
17 0.28
18 -0.14
19 -0.15
2 -0.75
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
25 0.1
3 -0.43
39 0.15
4 -0.57
40 0.15
41 0.4
42 0.15
43 0.15
44 0.15
5 -0.68
6 -0.02
7 -0.05
8 -0.05
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 anion
1 4 acceptor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings
6 18 19 20 21 22 23 rings
8 6 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002DC95B00000002

> <PUBCHEM_MMFF94_ENERGY>
83.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.084

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18411416220160121202
10498660 4 18201719574287087888
10670039 82 18341910567210365972
11405975 8 18043813087067139843
11796584 16 11743849057786687828
12403259 118 17895187826985712228
12403259 415 18261398819153527710
12403814 3 18261111894042763813
12507557 5 18114177553378651820
12596602 18 15285635542989919148
12633257 1 12540700292753033233
12788726 201 16199884846841442139
128620 24 18410576192775203809
13224815 77 18343863307580207818
13583140 156 16733529607200266494
13631057 29 17986662882491433343
13675066 3 17894349960496651006
13914758 101 11819260188523100267
14178342 30 15936692567021018027
14251757 5 13973702597658615443
14251764 38 17967529039273869740
15188451 53 14779545759282133913
15239154 128 18342742909721559116
15788980 27 18259701194685594920
17349148 13 17822016440563850236
17844677 252 18114181904443779536
18186145 218 18340776940024004254
18222031 100 11530475653915263738
19377110 9 18341048613727226323
193927 3 10881675789563113032
19489759 90 16008742524486034265
19784866 34 18202847677612269802
20325693 3 14477247063597735577
20715895 44 18045488721366541685
21250096 35 9223242827644231420
22950370 63 9078847311485043936
23557571 272 17531823358799700439
23559900 14 18265613178456454082
2838139 119 16127512948141356104
314173 85 10737274763013541438
34797466 226 14836122216837477416
4409770 3 16390155064178523934
474 4 18408042935760821530
4921388 177 15267057094751163789
5104073 3 18188496770173386339
543368 44 17632577196926451561
559249 180 8574174725035291819
59682541 52 10951496908241497377
59755656 520 18201721799576032918
633830 44 17774171088902086711
90127 26 18187932728971372835
960060 61 11959735971382830624

> <PUBCHEM_SHAPE_MULTIPOLES>
439
12.52
2.23
1.39
3.98
1.09
-0.03
-5.81
-1.89
1.84
0.74
-0.98
-0.34
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.543

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3000322
  -OEChem-09031415243D

 43 46  0     1  0  0  0  0  0999 V2000
    5.1563   -0.4209   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5191    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.3422   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -2.2552   -1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    1.2839   -0.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -0.9388   -0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1139   -0.3782    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   -0.0050   -1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2777    0.8747    0.9917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4542   -0.4477   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.5313    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.5647    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    2.1771   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.4757    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.2952    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2968   -2.3921   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    0.1018    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.6743    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.7578   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    1.9559    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.0393   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    2.6384   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.9967   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.0090    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.0792   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.6572    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.2622   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.4068   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.1929    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    1.4358    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.5364    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    3.1118   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.4478   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    1.7696   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.4328    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -2.3092    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -3.3937    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.1484    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    0.3070   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -2.4509   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    2.4220    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    2.5675   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    3.6354   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000322

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
62
46
60
41
71
4
54
3
58
53
51
69
63
31
37
68
24
32
39
42
47
26
30
67
7
38
52
43
65
35
40
1
16
44
17
34
11
70
18
19
49
36
9
57
25
21
50
29
61
28
14
59
45
22
20
10
5
23
64
8
13
33
48
6
66
12
55
15
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
12 0.28
13 0.27
14 0.66
15 0.2
16 0.28
17 -0.14
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.1
3 -0.57
38 0.15
39 0.15
4 -0.68
40 0.4
41 0.15
42 0.15
43 0.15
5 -0.81
6 -0.05
7 -0.05
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
6 1 5 6 7 8 9 rings
6 17 18 19 20 21 22 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002DC80200000002

> <PUBCHEM_MMFF94_ENERGY>
68.8279

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.1

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270126704148553561
10498660 4 18261666052061084229
10646746 165 18410854365317683306
11405975 8 18411136918304922130
11615757 297 15430038781162161882
12107183 9 18045492020185748698
12173636 292 18412821400262619231
12293681 4 17845936234147939033
12403259 415 17988924509120946914
12403260 363 18336817693167997966
12596602 18 16660657287994342689
12633257 1 18334571309286883124
12670546 56 18114174276582043818
13134695 92 17346313744609181680
13224815 77 17603581962783967080
13583140 156 17703780449102388894
14251751 93 18335981995605857339
14957384 54 17823124658001145221
15788980 27 16271927103935977902
17349148 13 17131833114821866386
18186145 218 18201725024405212834
19078846 21 18114168723568969600
200 152 15123787357996991762
20261772 1 17968100793693462725
20645477 56 18341336613149116883
20645477 70 16845298194221664662
21503847 285 17821734922922679900
21709351 56 18411981373553078334
21864079 5 18040434403714964680
22907989 373 18268698563002821453
23227448 37 18409451397250235773
23402539 116 18271801302985315692
23557571 272 18272654571021027595
23559900 14 18059299756248771206
27216 239 18187089425676714321
312423 11 17968666032853630534
3268164 11 18271517706363469279
38570 142 16300960842676341750
5104073 3 18333730247595570032
5161694 15 18131637755235810628
5281201 14 18342464759297436070
633830 44 17967256407623531002
7226269 152 18200585896473924352
7399639 24 17483943149135558514
7808743 9 18408609170847883197
9862522 239 17969211240613812885

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
10.15
2.63
1.28
3.59
0.09
0.04
3.48
0.04
-2.93
-0.72
0.14
0.1
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.384

> <PUBCHEM_SHAPE_VOLUME>
233.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2837663
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
    1.1731    0.0893   -0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    1.3265    0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.0764   -1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.7899    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -3.3465   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.4247   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.0822    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.3785   -0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2202    0.4180    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.4871    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -0.7946    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0094   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.6945   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.7514   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0245    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0867   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.1544   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.1208   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    2.8158   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -1.3097    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.2322   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266    1.0923    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -1.4512   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    1.4859    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.1856    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -1.5448    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    0.1175    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.3111    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223   -0.5669    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -1.8807    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378   -0.4559   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.5865   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.2927   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    2.6289   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    2.7578   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    3.8996   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -1.8484    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.0294    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.0373   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -3.3031   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    1.6388    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.1824    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    1.7301    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2837663

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
49
46
22
43
25
45
31
33
44
15
36
12
47
11
23
40
48
41
32
37
20
18
19
27
14
26
9
42
29
38
6
16
2
4
7
39
10
34
28
17
13
24
21
5
35
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
12 0.12
13 0.08
14 0.03
15 0.05
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.68
20 -0.14
21 0.3
22 0.28
3 -0.68
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
5 -0.57
6 -0.48
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 7 10 11 hydrophobe
6 12 13 14 16 17 19 rings
6 6 12 14 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002B4C9F00000001

> <PUBCHEM_MMFF94_ENERGY>
86.6036

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18188211004429790455
10319926 262 18268973342574034090
10493431 412 18270691874715851449
1100329 8 18336831991251146417
11045977 3 18060133258538843560
11132069 177 18412831274207660477
11370993 144 17703795786435578714
11720765 8 16191387022878253743
12236239 1 17603589608363707492
12390115 104 18056773030587461769
12553582 1 18334862722585483477
12633257 1 18343865519673202792
12788726 201 18188788175152031596
13140716 1 18338523065994043065
13540713 5 18122077656852722221
13862211 1 18408886265574727815
14081887 123 18341606001792334072
14341114 176 18411136918806315728
14420673 8 17976532816041127066
15042514 8 18408608088848141687
15209294 21 17916877811652666129
15295992 7 17346306137715913064
15375462 189 17894347791348295056
15420108 30 18199751337453052779
15537594 2 17894348865538713666
15685185 35 16593123218760486292
16945 1 18337686256362693549
17349148 13 17022897948285841536
17804303 29 18412829118034019829
1813 80 17313656157193701052
19141452 34 18413390955638345295
19377110 9 17822278107953615696
200 152 15502374508977191292
20510252 161 18271525273647776609
20600515 1 18342751731716825877
20775438 99 11319437720079613177
21637258 2 15719680960978668065
21650355 55 18410289233368258685
22122407 14 15913332415664849106
22182313 1 18047482132142634773
22224240 67 18271534100876150081
2297311 6 18412271614626585892
23366157 5 17753898525437815741
23402539 116 18341886394732705069
23557571 272 18272935982116840324
23559900 14 18271259265554700572
25147074 1 18193004939846588349
2838139 119 15266783187744381321
335352 9 18408886239778505229
351380 3 17748826306826597506
4214541 1 18410289177966044460
4409770 3 18041828507766986405
474 4 13902186006797413308
5104073 3 18339364179140445600
5486654 36 17896046614381525339
58807428 26 18337679624611733939
5924683 9 18059004107405288783
59755656 215 18267305340026459070
602551 16 18411414016973754170
90316 7 18333728013780292693
9709674 26 18343019944098036950

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
11.29
2.69
1.19
11.88
0.68
-0.51
0.48
-4.61
-2.82
0.45
0.65
-0.12
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.866

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2734756
  -OEChem-09031415243D

 50 53  0     1  0  0  0  0  0999 V2000
    0.5055   -0.8342    2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    2.5560    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.2218   -0.6947 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4594   -2.7503   -0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.4867    0.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0457    0.7302   -0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6955   -0.2822    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7480    0.5123    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.0230   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.4658    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.6785   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.2091   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3082    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6705   -1.1389    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.8499   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.5991    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.4667    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -1.4551   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.7476    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -3.2261   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.9246   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    1.2517   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    0.4142   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    3.0026   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.0284    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    1.4823   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.3133    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -0.1750    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.0852    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.2945   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -1.1058   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    3.2027   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    3.0202    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.9112   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.0242   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -1.0015    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3553    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.7195    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -1.5325   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -0.0922   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -1.4341   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.9843    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -2.9263    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    1.4509    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -4.2763   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -1.5611   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.7330   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.9310   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    4.0634   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    2.4829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734756

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
6
10
7
8
11
3
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.27
13 0.42
14 -0.14
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
4 -0.62
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0029BAA400000002

> <PUBCHEM_MMFF94_ENERGY>
88.8451

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 12396597251821071622
10498660 4 18338221739873604221
10646746 165 18338230574220528760
10670039 82 18335416833739270565
11370993 70 18273213131576154966
11578080 2 17702656812806965632
11582403 64 15475847704393758291
11621639 336 16908926742927432241
11640471 11 18040704896723673473
1200032 147 18048610213893467937
12173636 292 18339632438945787271
12363563 72 15769785679685650778
12788726 201 17900822965843691923
128238 76 9366760993838670634
13583140 156 17416680452861635944
13944108 23 17685773519478790381
13965767 371 18043795503740516305
14251740 79 18059584550485699730
14251751 93 18410853282859486703
14251757 17 18130798806194010463
14251764 38 18193552500706146488
14713325 29 18262532488704357291
14739800 52 17978485844786325536
14955137 171 17831309659573172155
15052358 14 18269565944501651486
15183329 4 18410013204763422878
15664445 248 16464759788075751742
16752209 62 18340751729019260931
17134986 127 18339077065277674549
17349148 13 16845307042086395966
17492 89 18122344855047385174
18186145 218 18202569483642283947
19862831 5 18041273382842667806
200 152 15985111812097315922
20775438 99 16764185276073970567
21069387 34 17489603259376345982
21524375 3 18113897152470384099
21756936 100 17603596239571802912
21864079 5 18261387892651653857
22122407 14 15791729689998271997
22393880 68 18344145895417866934
23366157 5 17975118848271796667
23402539 116 18342174445209724884
23557571 272 17981313800917704227
23559900 14 18130223861129998272
2637199 183 18261111850744801457
350125 39 18411985737250725115
439807 62 15050862297258136989
474 4 17385438834542819753
5161694 15 18131637802496288118
5283173 99 18342455971916070592
59755656 520 17385733482126328979
6328613 192 18261398879837542748
633830 44 17604152622720636556
7164475 11 17977667833329329166
7399639 24 17123659628663964744
7832392 63 18335415785640454576
9709674 26 18198061589084482118
9981440 41 17036133052959623776

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
10.24
3.05
1.43
3.81
0.23
-0.6
-4.07
4.35
-3.49
0.29
1.04
0.31
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.501

> <PUBCHEM_SHAPE_VOLUME>
253.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1794427
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.0078    1.4574    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.0402    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.1535   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.5258    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5621   -1.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.4529    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.4509    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.7287    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.0879   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.0453   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3597    1.0217    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3870   -0.4889    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.2847   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7612   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6808    1.2292   -0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664   -2.4871   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8730    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.8376    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2951    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1919    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7279    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0167   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.8255    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.9192   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.0019   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.2592    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6920   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.0235    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.6412   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.4587   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.6690   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    1.7504   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.4850    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    3.4687   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.1873    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -3.4866   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2402   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.1181    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3748    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.7621   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5666   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4590    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9577   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1794427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
63
106
119
102
96
146
130
69
112
100
35
135
66
121
93
24
17
54
110
95
92
82
84
72
10
80
125
76
86
137
67
124
39
75
26
132
142
158
128
74
107
23
94
50
18
79
65
141
133
16
44
115
83
68
56
87
134
62
123
30
111
156
53
81
99
37
25
113
77
89
33
136
5
20
31
149
155
157
114
108
4
138
57
47
131
55
70
41
101
49
73
126
13
64
52
129
46
104
98
38
61
6
154
36
103
144
97
14
147
109
85
58
150
127
140
8
117
22
51
12
145
3
42
88
159
19
60
78
32
148
152
2
105
11
139
45
90
9
34
15
143
59
48
120
28
151
29
122
118
7
27
153
71
91
43
116
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.34
11 0.28
14 0.28
15 0.28
16 0.66
17 0.71
18 -0.14
19 -0.18
2 -0.68
20 0.03
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
43 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 5 6 16 anion
6 10 11 12 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
001B617B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5883

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.134

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18260269676847310276
10803635 8 18341327825324139431
11135609 149 15793395364637434674
11135609 99 18058163935447945374
11315181 36 16630525141765043737
11524674 6 17203326711055562239
11796584 16 18272088275646882718
12236239 1 17894632530595310452
12616971 3 17894911815333697088
12969540 114 15140673700589332536
13167823 11 18260546714900926680
13690498 29 18335980969346031135
14251751 18 18343578573197988810
14251752 14 18335981991574504242
14251757 5 18336549437953132858
14528608 73 17894633665078456892
15183329 4 18187364311988625508
15250474 111 18187912959501238714
16990350 14 16687958921869602760
16992828 155 17243011250766920165
17780758 139 17346606300179847931
17844677 252 18343864433183925704
17870717 6 18343301466134465861
18927931 339 18411983580986946359
20281389 69 11818994089439417596
21033648 144 15936980755268983166
21307412 95 18197203958064547143
21623969 137 16415483761859342068
220451 1 18335707113699293376
22393880 68 18410569604749091504
23081809 10 17676206849915674136
23198884 109 17240484693103692497
23402539 116 17749108876856567884
23559900 14 18270387390819283672
25122255 55 17917721171452033822
2838139 119 16515402984893114388
3004659 81 18333729084023260218
314173 85 16343704322435308352
4015057 19 17313677052499837044
44062 13 18342172288956501799
484985 159 17917719028448294179
497634 4 16660364801122216675
531348 171 18262516992066090635
559249 180 18412257312137531015
59755656 520 16298673806429084089
6437827 68 18341047437191127598
7495541 125 18272930553357325456
7970288 3 17833548273484051355

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
17.58
2.56
1.31
23.55
1.17
-0.07
4.25
4.19
-4.8
0.47
0.3
0.12
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.935

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1615267
  -OEChem-09031415243D

 14 14  0     1  0  0  0  0  0999 V2000
   -1.7583    1.4761    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.0098   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -1.0722    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.0910   -0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.7340    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7811    0.7424    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.5285   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    0.0154   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.8564    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.9921    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.6011   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.2319   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.3695   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    2.0213   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1615267

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.37
14 0.37
2 -0.57
3 -0.73
4 -0.49
5 0.36
6 0.57
8 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0018A5A300000001

> <PUBCHEM_MMFF94_ENERGY>
11.535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13002432714635623417
16714656 1 18410862040044433061
18185500 45 18335416885020129019
20096714 4 18191590748280165320
21040471 1 18266456494999673848
23552423 10 18260272923684408254
29004967 10 17906171011712240651

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.51
1.53
0.66
1.05
0.21
0
-0.35
-0.32
-0.85
-0.06
-0.09
-0.09
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.977

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1550239
  -OEChem-09031415243D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.6309    1.1552    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.8786    1.2260 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8178    0.4264   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.0123    0.0397 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4955    0.1585   -0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6924   -0.8217   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.3148   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    0.6869   -0.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2458   -0.9608    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.3495   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.5239    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.1236   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.3406    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.2615   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.9522    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.9638   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.9552   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    0.0283    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.7131    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.2202    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -2.4274   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -3.1439    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -2.3942   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.1196    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
1550239

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.5
11 0.91
2 -0.9
24 0.4
3 -0.9
4 -1.01
5 0.4
6 0.5
8 0.28
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A79F00000002

> <PUBCHEM_MMFF94_ENERGY>
35.9038

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13020800142303432183
13024252 1 15719942661282154814
137420 1 11504429189514962719
16945 1 18265323087637645455
20645464 45 18129648833454441856
20653085 51 17561093522040706072
21040471 1 18409441501133616436
23235685 24 18260271832324774413
29004967 10 15051732048770836894
369184 2 16558474204804845172
5084963 1 18041543789488008222
68250623 7 18260544494050017515

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.93
1.8
1.14
0.43
0.95
-0.42
-1.31
0.11
-0.19
0.15
0.13
0.13
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.014

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1548971
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
    2.5461   -4.5729    0.7110 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    4.0945    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.5595    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    0.3211   -2.2459 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2016    0.8030   -1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    1.1893    0.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    2.6023    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.5326    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.3001   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.7820    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.9516   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.2849    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    3.3237   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.8385    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.7611    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.5059   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -2.0532   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.7375    0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1728    2.2993    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    1.9323    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.8179    0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4715   -0.6015   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -1.8621   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.0027   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -2.4676    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.4166   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.9529   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -3.4177    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -3.6605    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.5267   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    3.0687    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.3162    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    3.0687   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    4.4078   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    3.1055   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    2.2750    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    3.9007    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.5659    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    1.4668   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -3.0427   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    2.7211    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.9313    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    2.5253   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.9019   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.1739    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.4763   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -2.7081   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.4588   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -2.2905    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    1.0051    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.6269    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -3.1410   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -3.9686    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    4.1434   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.6493    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 54  1  0  0  0  0
  3 21  1  0  0  0  0
  3 55  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1548971

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
42
11
17
26
35
41
36
22
15
16
44
45
37
21
46
25
10
38
33
2
30
9
31
7
32
29
4
20
14
12
13
28
3
5
40
34
8
24
43
23
39
18
6
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 -0.05
12 -0.11
15 0.05
16 -0.15
17 -0.15
18 0.42
2 -0.68
20 -0.29
21 0.28
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 -0.15
28 -0.15
29 0.19
3 -0.68
30 0.91
32 0.15
39 0.15
4 -0.9
40 0.15
44 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
52 0.15
53 0.15
54 0.4
55 0.4
6 0.05
7 0.26
8 -0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 30 anion
3 7 13 14 hydrophobe
5 6 8 9 10 11 rings
6 15 24 25 27 28 29 rings
6 9 11 16 17 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A2AB00000001

> <PUBCHEM_MMFF94_ENERGY>
72.5049

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18265354931358557075
10670039 82 18409452488129646676
10693767 8 17557687355984076295
11578080 2 17678440979896079991
12788726 201 18198904910050445848
13140716 1 18195806499853414545
13583140 156 17175192197339417073
13761468 95 15811747059392002894
14251757 17 17775013366453818948
14394314 77 18339920395503297888
14931854 50 18411990152518901366
15163728 17 17168686562825655287
15420108 30 17483422745466574433
16067690 210 15575261091669461613
16752209 62 18410854395356334168
17627616 140 18263365798348330034
19591789 44 17979341281927583923
20905425 154 18271799064990784907
22393880 68 18272651216625403828
22899556 105 18413110584252972423
22907989 373 17828225498426267893
23366157 5 18043804286679579299
23559900 14 18128535058019210352
25147074 1 18058439921223751649
283562 15 18269547411892258105
3298306 158 18409722967488834950
460360 51 18045208350565158085
474 4 18113620049581087150
5265222 85 18263099815477658996
59755656 215 18411975867441941101
6138700 20 18411694383870202746
9709674 26 18053666060109412664

> <PUBCHEM_SHAPE_MULTIPOLES>
581.65
10.6
5.19
1.57
3.48
1.62
0.21
-3
5.8
0.97
-1.68
1.22
0.18
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.417

> <PUBCHEM_SHAPE_VOLUME>
324.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1548943
  -OEChem-09031415243D

 49 49  0     0  0  0  0  0  0999 V2000
   -3.0720   -1.1978   -1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.8332   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.4844    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.9878    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.7807   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.4137    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.9637    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.1597   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.8137   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.3597   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.6829   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.4139    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.4304    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2414    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.0917    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.6898   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.6682   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.5683    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    2.4221   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.3217    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.7488    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    2.4571   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.2152   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.7056   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -3.0305    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.4962    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.5400    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.0354    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.5994    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.2656   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.7349   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.0453    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.6149    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7198   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4861    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.6796   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.1690    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.6446    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2064    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    1.1305   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8952   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.3881   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.2398    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.5685    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.6089    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.8663   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.9009   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3694   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548943

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
106
68
76
13
99
31
145
122
165
59
195
111
16
8
180
77
67
10
163
41
185
27
95
72
4
161
160
18
187
189
62
149
146
179
172
53
150
115
102
158
118
80
159
63
69
191
206
70
205
176
46
110
167
37
74
100
39
193
129
134
147
120
131
123
197
190
154
48
96
202
33
89
148
155
75
119
113
11
58
56
200
61
170
52
17
92
142
109
64
209
40
133
90
104
30
12
85
101
152
7
87
51
201
184
78
186
23
108
32
174
38
125
82
198
73
203
65
204
135
151
91
15
49
54
1
199
66
45
114
208
196
71
127
143
171
34
105
156
169
173
43
2
107
136
14
50
97
192
84
35
175
112
124
6
24
166
139
83
140
25
181
144
5
188
26
162
137
116
21
177
164
153
47
121
20
44
138
9
168
194
19
128
29
94
117
81
28
103
98
57
132
86
55
183
93
126
182
22
141
157
130
207
178
88
60
79
36
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.29
11 0.57
12 -0.29
13 0.44
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
32 0.15
33 0.15
36 0.37
4 -0.73
43 0.15
44 0.15
45 0.15
46 0.45
7 0.14
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0017A28F00000003

> <PUBCHEM_MMFF94_ENERGY>
38.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18198083516016544652
10670039 82 18337403656273876334
1100329 8 18342184400943715843
11513181 2 17772761704411663310
12156800 1 16592755787616024334
128993 33 17121706414755378323
13122387 1 17186726013721449914
13615921 28 18058171819920295031
13773456 30 17396684403649704604
14081887 123 18272363123483833274
14117953 113 18192154789403271692
14840074 17 18043840643624985068
19930381 70 16608292685701878960
20600515 1 18337965574732903118
20765182 5 18410300220369141246
20771845 171 17174906749851266863
20905425 154 17622461848738017143
238 59 16605455958776477503
469060 322 18113626663835627506
5282940 2 17827662540215273564
70634741 139 15812876962066343468

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.14
5.31
1.75
11.15
0.75
0.73
3.38
-0.19
-1.78
0.26
-1.03
-1.84
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.085

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1548887
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -6.0158   -0.1468   -0.5535 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.8176   -4.2629    0.1823 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240    0.4621   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.5893   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    0.0925    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.5542    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.6598    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    1.6224    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.1605    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.3019    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.4854    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.9134    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -1.9941    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.2584    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    3.0672    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    1.4106    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.9665    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.6016    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.5217   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.2534   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    1.1039    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    0.4641   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.7772   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.6276    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -1.9135   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.4187    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.3438    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    2.9976    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -2.2961    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.0475   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    3.2211    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    3.5203    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    3.6078   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.3751   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    1.4935   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.2260    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.6548   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.3860    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    0.4813   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -2.1148   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -2.4757   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954   -2.2156    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548887

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.24
10 0.03
11 0.2
12 -0.18
13 -0.15
14 -0.15
15 0.14
16 0.03
17 0.19
18 -0.15
19 0.66
2 -0.19
20 -0.15
21 -0.15
22 0.06
23 -0.15
24 -0.15
25 0.19
28 0.15
29 0.15
3 -0.65
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
5 -0.5
6 -0.17
7 0.03
8 -0.14
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 19 anion
5 6 7 8 9 10 rings
6 16 20 21 22 23 24 rings
6 7 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A25700000001

> <PUBCHEM_MMFF94_ENERGY>
75.2409

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260832600614365497
10693767 8 18059572434826726070
1100329 8 18269832176307235840
11089746 13 13190340179641063869
11405975 8 11023810795778288221
11488393 25 17916322549237803862
11578080 2 17752196193933276709
11963148 33 18260541260219764563
12011746 2 18407762546851830000
12236239 1 17561364002471039577
12293681 25 17895776005772333275
12596602 18 17131549552870481459
12730499 353 18408324397430539905
12788726 201 17346038871234725289
13009979 54 17414713172502827682
13140716 1 18268420407862114512
13257819 37 18262253195934679382
13383665 225 17678472874323967317
13402501 40 18260832618115884155
13583140 156 16732989730122454424
13836976 161 18261114092881552564
13862211 1 18411697660966971608
13911987 19 18262256498564323100
14617045 38 18410294718458077591
14787075 74 18334012778722791267
14790565 3 18265615579237450149
14863182 85 18409451366726515862
15537594 2 18273490170257661871
19591789 44 18266462186147832778
20028762 73 18129657629162751743
20511986 3 12757424007765676413
21054139 6 18341046401760702239
21197605 99 18194122043887944099
21267235 1 18272092725227778569
21344244 181 17917445211145156198
21521721 280 18341054115865143240
21618674 57 12751519591590562853
21781051 124 18187939391035809850
221490 88 18121493566416245863
22393880 68 18343294860380182885
22956985 138 17681819727610682026
23559900 14 17977929199337744739
23569917 315 18410294684283969042
23569943 247 17557724477376164622
239999 70 18131353028752780660
3178227 256 18410580608049382232
335352 9 18411140264754404108
33824 294 18410005524960737211
350125 39 18337670926880485440
4325135 7 17967813851449854525
484989 97 18265340688593219418
58260988 647 16558209107240139358
59755656 215 18410294722331214063
6669772 16 18270394010212686332

> <PUBCHEM_SHAPE_MULTIPOLES>
493.46
12.77
3.16
1.09
9.04
2.93
-0.26
-0.63
-2.32
-2.05
0.4
0.2
-0.32
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.443

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1349907
  -OEChem-09031415243D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.2486   -0.8433    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.7909   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -1.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4711   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.5701    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.1175    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7476    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.3843    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    2.6508    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.0700   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.6526   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.4244    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -1.2760    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1349907

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.38
12 0.37
13 0.15
2 -0.47
3 -0.54
4 0.5
5 -0.04
6 0.3
7 -0.04
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 donor
5 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0014991300000001

> <PUBCHEM_MMFF94_ENERGY>
25.7066

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341613775762481823
20096714 4 17690281933652417059
21040471 1 17113820146256782373
23552423 10 18044667395007592286
29004967 10 18336266850611092811

> <PUBCHEM_SHAPE_MULTIPOLES>
137.94
2.31
1.85
0.61
1.14
1.04
0
-0.71
0
-0.11
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.307

> <PUBCHEM_SHAPE_VOLUME>
86

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
933171
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.3443   -0.0763    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.2490   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.0117   -0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.0003   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.9985   -0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -0.4361   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9125    1.0999    0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5925   -1.1510    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -0.1307    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.6525   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    1.0417    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.2512    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    1.4494   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -1.1592    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.8483   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    0.4464   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.8643    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.7378   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -1.5729    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.2719   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    2.8779    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7535   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    2.0344    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -2.0840    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -1.3971   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    0.1097    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -0.5198    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.7083   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.0846   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    1.9098    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.1308    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.0493    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    1.3437   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    2.5147   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.9076   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.2423   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.8801    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -2.3688    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.8176    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.4823    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    3.0097    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    3.8521    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
933171

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
29
23
11
48
36
26
31
4
30
12
44
8
20
38
32
9
35
37
10
2
16
46
42
40
22
33
18
27
45
3
47
5
41
21
25
14
39
43
28
24
6
34
7
19
15
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
12 0.28
13 0.27
14 0.63
15 0.09
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.53
5 -0.81
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
6 15 16 17 18 19 20 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000E3D3300000001

> <PUBCHEM_MMFF94_ENERGY>
68.0905

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14996284738349927909
10763959 59 18113338587810824540
11089746 13 18410851071267671348
11128504 68 17417812876180482713
12107183 9 17620198632948660858
12236239 1 18131350782527134494
12403259 415 18259706704938932949
12507557 5 18260550009056622005
12616971 3 18202005412734124619
128620 24 17703794708267042019
13167823 11 18342458131730699863
13583140 156 17894634755383153955
13675066 3 17894635854841676511
14251764 38 18113618941347877637
14528608 73 18412261757027717076
14848178 96 18268991058829424072
15196674 1 18410011052504707509
15239154 128 18412827984167915417
15788980 27 18260267425783202619
17834072 33 18412544331521505438
17844677 252 18335708230079618789
17959699 21 18336261263022398189
18681886 176 18060414725553412298
19433438 28 17894633660218948233
19489759 90 16008749113197702099
200 152 18271519819650753095
21033648 144 18337665425375591308
21033648 29 17530955891196192532
21033650 10 16055785104005760034
21065201 7 16081371825746823867
21709351 56 18412540977231168886
22854114 59 18040719155756860558
23402539 116 17917710188766690966
23402655 69 18343018865665398486
23557571 272 17168154412230321331
23559900 14 18339922602335960674
2838139 119 17972303037763780693
351380 180 18260829276356741552
3545911 37 18335708251375211138
4214541 1 18408604755826763511
474 4 18410293601334076938
5104073 3 18333452032361692123
542803 24 17989489601846453627
543368 44 17845654879730927849
54446538 1 18342738524359528813
633830 44 18059306370033949647
67856867 119 18341885316753948872
90127 26 18113903736597161555

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
13.2
2.16
1
0.72
0.78
0.03
3.88
-0.82
2.2
0.07
-1.24
0.2
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.547

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
854019
  -OEChem-09031415243D

 25 26  0     1  0  0  0  0  0999 V2000
    3.3630   -0.9449   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -0.2713    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -1.2396   -0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.7737    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1232    1.7938   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.9715   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.1993   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.3050    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.2677    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    0.9473    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.7724   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    0.4958    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -0.5917   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.2054    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    2.4925    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.3882   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.5407   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.5974   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.9530    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.8330    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.7596    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    1.7992    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -1.3202   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    0.9801    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.9824   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
854019

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.16
12 -0.15
13 0.16
2 -0.66
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 0.44
6 0.06
7 0.57
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000D080300000001

> <PUBCHEM_MMFF94_ENERGY>
30.2666

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 16153430544965832930
11031198 65 16877663456745272278
12326174 3 16878767379489208000
124424 183 15697437711182133688
12932764 1 18187076261316907269
14128692 85 18342177773614005368
14993402 34 18411703153707851725
15219456 202 14996281388222566314
15775835 57 18334864938968203093
16945 1 17530685398582596280
18186145 218 17603598447327255404
18522853 295 17775295975470655055
19049666 15 15697172707468313177
19422 9 18338528507495872583
19786989 88 16443636790852250452
20201158 50 15698005110716379479
20279233 1 15769779043934772053
20361792 2 18261380114359956814
20645476 183 18334572452027849679
23463225 33 18200318718826254094
23552423 10 18339073925456095157
23559900 14 17417816076832945038
25 1 17312830372326246008
369184 2 11887681662847171317
5084963 1 17632864122379839929
549884 4 18334860557927468196
57812782 119 15482669057252071813
7364860 26 17916581093373006080
74978 22 18342735256279741821
77492 1 18409451370989665561
8030462 33 18113893862462229233
81228 2 14475029270971240338

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.06
1.45
1.24
1.62
0.15
-0.12
-0.75
1.01
-0.64
-0.13
-0.2
-0.28
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.249

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
708857
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
    3.4107   -1.3436   -0.6106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.9678   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -1.2703    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.5576   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -0.7530    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.7625   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.0161    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    2.3790   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.4185    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4493   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.1774   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.9351    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.8354    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.3535   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.4396   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.3179    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -1.1342    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.5883    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -2.6879    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -2.0161   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    2.9159   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.4987   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    2.8561    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.3997    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.4069   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.7955    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    1.5968    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.6881   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
708857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
4
9
2
5
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.11
11 -0.01
12 -0.15
13 -0.15
14 -0.11
2 -0.79
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.7
4 0.37
6 0.25
7 0.49
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 7 cation
5 1 11 12 13 14 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000AD0F900000003

> <PUBCHEM_MMFF94_ENERGY>
30.4133

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186516601166185597
10608611 8 18413103948859951304
10680689 15 18334301958759892146
11615757 297 17132116870294063074
13081056 2 18341894104167599264
13167823 11 18187642479804043538
13296908 3 18341895182077640582
14325111 11 18411981356146251506
15219456 202 18272371945019494454
17834074 16 18413109446323105726
18186145 218 18201446839658313498
19141452 34 18201724002762548879
1986462 14 18335422339807800260
200 152 17346595274829714167
20279233 1 18343306963639980566
20510252 161 18341050735683384401
20645477 56 18336267834369794941
20645477 70 17703794665797670910
21065201 7 18261108543883850986
22182937 141 18127979598552200073
22485316 2 18272088313932459686
22943178 12 18343018865913207886
2297311 6 18338529593879960108
2306618 200 18272376339034925737
23402539 116 18410003352023822575
23402655 69 18202003227012385388
23557571 272 18341057336847814100
23559900 14 18340484478852921706
3268164 11 17894903027672198549
3545911 37 18412265025798541892
4028521 119 18261103037656792773
42 15 18408887330404733746
4214541 1 18410856521285900688
474 4 16516823639836782556
5104073 3 18412262796721072186
573450 72 18041829637010465018
69090 78 18272085006765489375
77779 3 18411983559406439082
93112 12 18411138017784784252
9709674 26 18411425020311240430

> <PUBCHEM_SHAPE_MULTIPOLES>
282
9.59
1.77
0.72
3.89
0.38
-0.01
-0.65
0.09
-1.18
-0.19
0.11
0.01
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.334

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
689043
  -OEChem-09031415243D

 21 21  0     0  0  0  0  0  0999 V2000
    3.3190   -1.7785    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.8849    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.9658    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.1869   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.1250   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.1270    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.2122   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.7918    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.5453   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5473   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.4746   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.3952    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.0669    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.1734    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    2.0284   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.5925   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -1.5038   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4238    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.3667    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.8522   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.7109    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689043

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
000A839300000001

> <PUBCHEM_MMFF94_ENERGY>
32.6032

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265021176552998
10980938 120 18410011044025373774
11062470 55 18272089404869723785
11471102 20 18408881823882016612
12032990 46 18337392638943783110
12346645 6 18342740710956779662
12932764 1 17346587599786472741
13380535 76 18335702796809125162
14144814 61 18413108359780516017
14251717 144 18408600379001959303
14325111 11 18411419527205616253
14576447 43 18199175373047286799
15219456 202 18187636964628010213
15442244 35 18267587905397049569
15501101 241 18260266343403952092
15536298 74 18342739607007733550
18186145 218 17967811626635825739
200 152 18272642477099887159
20279233 1 17095241436537016995
20645477 70 18410571747737792927
20871998 22 18126004858715295510
21501925 9 18337099090987966450
22485316 2 18409164407287330639
23402539 116 17274819164432577013
23402655 69 18412259528330223461
2748010 2 18192697961406879940
449060 62 18411420635455053572
4990 188 18060151950489470156
5104073 3 18411419505725655379
581208 293 18334855047668835764
77779 3 18410857663947525075

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.78
1.51
0.61
5.93
0.1
-0.01
0.08
0.47
-0.89
0
0.04
-0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.004

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
688020
  -OEChem-09031415243D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.6024   -1.3080   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -1.1041   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.2010    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.5446   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.2166   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.1791    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.6186   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.0835   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -3.1892    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2108   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.0460    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    1.4982    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.8655   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    1.4072    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.8802    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -3.0178   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -2.6982   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.1681    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.4453   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -2.7715    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -3.0373    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -4.2664    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -1.2860   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.0295   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.2991   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.3696    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.1732    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    1.5126   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.7744    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    3.1698    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    3.4582   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    3.1521   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
4
14
2
15
6
9
3
12
5
11
13
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 -0.14
14 -0.29
15 0.14
18 0.15
19 0.15
2 -0.48
26 0.15
27 0.15
28 0.15
29 0.15
3 0.12
4 0.3
5 -0.14
6 -0.15
7 0.62
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
6 3 5 6 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000A7F9400000001

> <PUBCHEM_MMFF94_ENERGY>
57.5959

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 15068608418597147092
12491281 212 18115034124898147076
13132413 78 17549537414609666432
13134695 92 17326884081029083157
13294875 104 18125718985248559216
13380537 58 18337396049110645964
13464514 151 17844256120467315460
13538477 17 17607799805505311170
13764800 53 18410864256812391841
13839132 238 18343301487282378188
13898156 1 17388257011767915422
14787075 74 15734873217792267172
14817 1 9869521322401617718
15775835 57 18260266347593820321
16945 1 17984687068305666274
17357990 137 17895205410476242668
19837323 101 18190766269278363239
20233049 118 17549832083583680581
20344682 1 17343504710821209935
20510252 161 18268147737473226489
20671657 1 18123190100199628353
21524375 3 18341609287516278861
22802520 49 17703243835598432013
23211744 41 17988074603395858991
23402539 116 18126552659938976559
23419403 2 16249774010563442983
23526113 38 17772784656426813942
23557571 272 17688604074914299996
25 1 17702960148771586264
25610 171 17907293608731158490
305870 269 18335978666763389088
3797600 57 16664628779881334849
430814 3 16662648507720365108
549884 4 17487621818885006097
6442390 28 18268735907754249955
6992083 37 17749656493866147010
7364860 26 18053379903481010879
77492 1 17315058098832451870
81228 2 18051702327999647907

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
4.41
3.01
1.57
2.43
1.86
-0.49
-4.14
0.27
1.38
1.04
-1.15
0.08
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.675

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
673465
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    2.1767   -0.6303    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    1.1851   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -1.4398   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -2.3606    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.7410    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.5746   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -1.4858    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.5543    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -0.3692    0.2747 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2273    0.3228    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    1.6591    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210   -0.2322    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.1679    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.7820   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.5934    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -1.0367    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.2565   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    0.3393   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    1.1801   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    1.6548   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -0.9832    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    0.3807   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172   -0.9069    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -3.2087   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    3.2664    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.8439    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.7446   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.1065    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.2431    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.3450    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    2.2788    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795    0.4358    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -0.7502    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -0.9721   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    0.5001   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.0640   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.9181   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    2.7144   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    1.2319   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -1.3700    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -3.2072   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -4.2274   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.8973   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    4.3006    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    2.8320    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210    3.2823    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
673465

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
33
87
86
31
56
28
59
38
84
40
92
51
90
45
81
21
17
85
34
54
65
37
15
62
73
41
13
72
80
58
49
79
63
4
20
68
48
78
67
19
5
70
88
25
23
50
10
89
27
6
47
91
22
61
44
3
36
32
55
75
66
12
8
26
71
43
16
74
2
42
77
1
14
52
29
76
83
7
24
46
64
39
11
57
69
18
82
53
30
60
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.28
13 0.08
15 0.31
16 0.08
17 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.4
22 -0.15
23 -0.01
24 0.28
25 0.28
3 -0.68
35 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.28
6 -0.36
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
3 8 11 12 hydrophobe
5 5 18 21 22 23 rings
6 13 14 15 16 19 20 rings
6 7 14 15 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000A46B900000009

> <PUBCHEM_MMFF94_ENERGY>
95.7627

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338225086080682128
10050765 1 18194682554183331243
10411042 1 17905327678316543531
10595046 47 18334295379360552948
10906281 52 18261692406064620003
11315181 36 18187085065562332452
11524674 6 16773798125366922159
12107183 9 17684921406566397048
12236239 1 17603584140706731138
12390115 104 18271254819783897025
12403259 415 18131342016678309920
12516196 113 18272088322601483232
12838862 33 18336247000058273109
12916748 109 18408606963460942266
13073987 5 18408601431717119106
13140716 1 18192720162293267059
13288520 33 18409448107357774509
13402501 40 18413388748257185754
13533116 47 17632300047720513230
14790565 3 18410014329807457888
15042514 8 18192433197932146731
15196674 1 18337390431214457410
16087824 20 18411415113161060135
17844677 252 18342462547474207408
17980427 23 17822302270574349501
18681886 176 18337102466610877409
19489759 90 17967249797336500977
21033648 29 18059558205357175968
21236236 1 18410573959740694329
21267235 1 18335143146260843323
21279426 13 18268995272038802102
23402539 116 18341045310844342390
23559900 14 18267859656557765953
283562 15 18339361868590568753
2916195 48 18343295977245551856
3004659 81 18334576816273531634
335352 9 18408320004560048773
34797466 226 17775292703027770676
350125 39 18409450310386418597
3545911 37 18412263943973101004
4073 2 18040439932308585578
4214541 1 18409448068139118556
4325135 7 18333733528976866516
474229 33 18410292518775529974
5104073 3 18263362499380716370
59755656 215 18411136922347084567
59755656 520 17167857595641713690
9981440 41 18260554398455592699

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
15.76
2.74
0.77
17.92
0.07
-0.01
3.06
0.62
-2.34
-0.05
0.55
0.11
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.673

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
667477
  -OEChem-09031415243D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.6616   -0.8316    1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0908    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.3647   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.0929   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.9537   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.8957    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6600   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1663   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.6089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.2564    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.3428    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.6867   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -3.2788    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.1402   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    0.9190    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -3.0648   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -3.8593   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.7119   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    2.1007   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    1.9754    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.9317   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.6033   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.3275    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.2463   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.6142    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.6981    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.9877    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4341    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.0961   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.9132    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.6343   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    0.4428    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -3.5196   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -4.9326   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    3.6263   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.5354   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    2.9764    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    1.5564    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    2.0758    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7008   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.8350   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.0794   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
13
11
10
3
5
9
7
8
2
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.42
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
24 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 0.03
6 -0.14
7 0.14
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
6 4 6 12 13 16 17 rings
6 5 11 14 15 18 19 rings
7 1 3 4 5 6 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000A2F5500000001

> <PUBCHEM_MMFF94_ENERGY>
81.796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14134921620996371901
107951 10 17895486868763746602
1100329 8 16827002058579462376
12788726 201 17979329156955611666
13004483 165 17548406463753160114
13140716 1 18264208019480067970
13540713 4 17898580770236237273
13681431 1 17553480280312933398
15042514 8 18047758379632852219
15230672 131 18335989697637786462
15664445 248 17193484741820273767
17980427 23 17603873338050841933
18915476 22 18128828451566545079
21033648 29 18272358811342618712
21524375 3 18412823611817277173
21731228 192 18410854382244455288
22182313 1 17897461510264236913
22224240 67 18341613746177960361
23402539 116 18194680591335953623
23419403 2 17980518626425248739
23559900 14 17971770877491348686
23598288 3 18044943613139160932
23728640 28 18265606766175321698
2748010 2 18117871882942253899
3298306 158 18339928117437472062
3380486 77 17117494705422218463
3729539 64 18055091878110160374
5265222 85 18264224668028627140
532947 4 18269840805244901022
6138700 20 18124036724691567134
633830 44 17560815290054616520
7364860 26 18050567348573892583
81228 2 17693074667290537818
90316 7 17832997417661858026
9862522 239 18408880771762715514
9981440 41 18409163286258928849

> <PUBCHEM_SHAPE_MULTIPOLES>
421.32
8
4.18
1.31
7.89
3.94
-0.12
-9.87
-1.47
0.14
0.64
0.2
0.35
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.383

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
667476
  -OEChem-09031415243D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.9398    2.9039   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    2.9039    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.6066    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.6066   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.4135    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.4135   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.6639    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.6642   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.5579    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    0.5578   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.3072   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.3072    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.6803    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.6802   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.8152   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.8153    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.8090   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.8090    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.7746    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -2.7751   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -3.5591    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -3.5594   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.4685    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.4684   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.0745   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.0745    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.4472    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.4471   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.9098   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    0.9100    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.9796    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.8880    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -3.6151    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -3.6154   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.9804   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.8885   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    3.4870    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    3.4869   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.03
30 0.15
37 0.45
38 0.45
4 -0.03
5 0.03
6 0.03
7 -0.29
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000A2F5400000001

> <PUBCHEM_MMFF94_ENERGY>
64.5628

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17763771058827259755
10165383 225 17761825840885487629
11221954 11 18410571790423195363
11640471 11 18338502101762974432
12633257 1 17970044700565985986
13134695 92 17908422450833160406
13140716 1 18408325466851341234
13149001 5 18123493599436895503
13294875 104 17898006832944252322
13464514 151 18269846332772339230
13764800 53 18339931531472073235
14223421 5 18337401537910448083
14250199 8 18056477253580015365
14614273 12 18268441311172551219
14713325 29 16887288715348937814
14787075 74 18341323475303029353
15295992 7 18191882123541504979
15490181 8 18410852153003642694
15852999 172 18337655477835817787
16945 1 18125164822730069466
17980427 23 17910917354406696314
18186145 218 18119806920301135165
18981168 100 18338817657299748199
19765921 60 18268694053281996073
20510252 161 18122065565833890794
20600515 1 17903376818228890510
21041028 32 16533983288035287891
21524375 3 18338782477222451267
22907989 373 18047188845478514837
23557571 272 17970361510091609735
23558518 356 18259989296707711851
23559900 14 18200868479562609914
2748010 2 18338813272222834038
3060560 45 17905039258102707151
3250762 1 18338535078517007619
350125 39 18266481899784405922
4340502 62 18261671490138325813
474 4 18338788997310088169
49207404 50 18189920646611830777
6049 1 18266481886820408679
633830 44 18196083349235068061
7097593 13 17749934614447266778
7364860 26 18058163925875951590
81228 2 17897186778101656563
84936 182 18199739267666750641
90316 7 17689716784686679730
9709674 26 18412544297293921783
9981440 41 18200010958844767130

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.32
3.76
1.4
0
0.88
0
-4.75
0
0
0
0
0.38
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.185

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
659840
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    3.2095    2.3741    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.3465   -0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    0.1424   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4261    0.9924    0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0207   -1.3471   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.1088    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.3406   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.5153   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.1509    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -0.0899   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.7229    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -1.5955   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.7591    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -0.2443    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.1123    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.8720   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -0.8631    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.1212   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    0.2536    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.4819   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.8078    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -1.9539   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -1.7685    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.4234    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -1.1812    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.4263   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.0238   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.6030    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.2283    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.2337    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.9789   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.6331   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    1.2982    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    1.0961   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.3527   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -2.6587   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.0939    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.9158    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    2.5550   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -1.9843    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    1.5920   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -1.5379    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.9943   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266    0.4487    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
659840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
28
29
5
27
12
31
35
33
15
26
16
23
14
3
34
40
19
7
20
38
17
21
37
8
30
4
41
6
10
13
36
11
18
22
9
32
39
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
3 0.27
39 0.4
4 0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.27
7 0.27
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 14 15 16 17 18 19 rings
6 2 6 7 8 9 10 rings
6 3 4 5 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000A118000000001

> <PUBCHEM_MMFF94_ENERGY>
42.5762

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17418093187273823623
11045977 3 18334577962069619523
11287383 113 18409731780914655219
11401426 45 15195564598260859855
11405975 8 18408605872402047307
12107183 9 17620760487701219979
12236239 1 17060335219125116358
12507560 40 18408603664836375365
12553582 1 15140958474027060447
12616971 3 17846493751014800693
12670546 56 18340486668848399585
13167372 99 17917154892656423465
13533116 47 16630249109023808046
13583140 156 18271243923520185323
13675066 3 18260551142912066535
13760787 5 17275105024512504229
14341114 176 18409453587134858856
14573314 32 18260548892175136583
15188451 53 17822571728749763987
15348495 7 18335424612088145257
15788980 27 18343018895756413351
17349148 13 16702025257426667634
17834072 33 18343580771962891863
17844677 252 18408047307784652585
1813 80 15864073156595528710
18186145 218 17676480657426130557
18222031 100 15936408974520052599
19026448 4 18407761443266592615
19141452 34 18113338639039357603
19433438 28 18259984877349556537
19489759 90 18113899351831223673
200 152 17917990551188655473
204376 136 17418096529180360223
20645477 56 18335136518593230805
20645477 70 18201723916472806518
21033648 29 18341596110667865457
21267235 1 18059300873103577574
23402539 116 18412539916880408477
23536379 177 18408885114043217307
23557571 272 17749111041657001839
23559900 14 18408886252288710976
23622692 88 17775283855415837350
239999 70 18409733941848110046
26918003 58 18413108359495939394
2767999 5 16056878026721173875
300161 21 17132108048214985014
314173 85 16732699458904638975
351380 180 18413106152041043565
351380 3 14851604384101513425
3545911 37 18272371992522467496
4072396 5 16773795857602791198
42 15 18260832591934428527
4214541 1 18334295353585493929
4340502 62 18413389843126212866
4990 188 17967535644690295130
5104073 3 18334861636307015137
5374978 207 17418374679868025802
542803 24 17676490557367887364
5924683 9 18268989959491954055
59755656 215 17604144835739499539
7495541 125 17846215630813775555
8272917 22 18273498962045199566
9971528 1 17603307072129239300

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
13.34
1.42
1.14
3.93
0.3
0.19
-0.4
-2.39
-1.08
-0.07
0.11
-0.07
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.798

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
657345
  -OEChem-09031415243D

 43 43  0     0  0  0  0  0  0999 V2000
   -0.0639    1.9404   -1.3106 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.5885    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -1.7421   -1.4777 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.9571   -2.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -2.1698   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    0.8192   -0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.2433    1.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -1.6934   -1.2181 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1819   -1.0742    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.2290    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.8089    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    2.4162    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.2067   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    2.2326   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.8373   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.1297    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -2.5792   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -3.2942    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.0940    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.3036    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.5440    2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -1.2793    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.9908    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    2.0888    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    3.5069    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    1.1850   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    2.9129   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    3.8582   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.1638   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    2.0565    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    2.7396    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -3.4005   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.9188    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -1.7693   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.6881    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -4.1093   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -3.0011    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.5254   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1638    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.0527    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -1.4789    3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.7704    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.0153    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
657345

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
16
107
144
106
100
82
36
10
56
62
136
160
147
148
151
68
138
29
41
85
3
22
14
70
135
158
114
157
67
33
130
80
122
58
143
43
152
90
163
46
110
83
76
66
51
23
61
126
24
156
32
149
125
97
5
31
116
37
96
139
146
75
42
27
78
71
13
87
150
77
161
64
115
94
153
30
81
120
34
21
101
159
57
118
121
39
128
119
141
7
59
69
89
124
28
72
47
154
155
99
105
8
38
129
140
48
74
55
11
63
44
88
17
25
53
134
145
111
102
50
133
95
108
93
91
112
84
18
9
20
131
19
52
123
117
45
92
54
137
26
6
4
103
73
40
109
49
60
86
127
2
113
104
98
65
142
15
79
162
132
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 -0.04
11 -0.04
12 0.41
13 -0.15
14 -0.15
15 0.23
16 0.37
17 0.27
18 0.27
19 0.2
2 -0.28
20 0.05
21 0.37
26 0.15
29 0.15
3 -0.52
38 0.4
39 0.4
4 -0.52
40 0.15
5 -0.81
6 -0.87
7 -0.87
8 0.84
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 7 cation
1 7 donor
5 2 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000A07C100000001

> <PUBCHEM_MMFF94_ENERGY>
44.616

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18341621459300732278
11552529 35 18202280307816208641
12422481 6 18195269740684768377
12553582 1 18261677094079422464
12596602 18 17274823614234837480
12633257 1 17704083910148816585
13103583 49 17704080576879499248
13255334 9 18189338970479464808
13551218 46 18410020927188175433
14100547 121 18130785646862549871
14251757 17 17023178370547399313
15537594 2 18339938089897845980
20621476 51 18200299018027545319
20775530 9 18334858260552254322
21315759 227 17458349688073991939
21673915 165 18412257363634869244
221490 88 18189340078760459664
23379529 103 18053103918063556414
235170 7 15647051594385832248
3737641 26 18409459080820030084
4283 87 18262791857478652906
5486654 36 18120099385872842272
7064713 232 17632581530648608059
9709674 26 18187088334449079040

> <PUBCHEM_SHAPE_MULTIPOLES>
398.49
11.93
3.93
1.67
0.63
0.61
0.44
7.92
2.69
-3.08
-1.04
3.46
0.78
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.133

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
657298
  -OEChem-09031415243D

 21 21  0     0  0  0  0  0  0999 V2000
    2.2642   -2.6325    0.1699 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    2.3532    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -1.0910   -0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    0.0398    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    0.0059   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.1021   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.0498    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.2725   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -0.1216    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.1692    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    1.2907    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.8736   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.8720   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.9254    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.8360    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.9532   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.2249   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -1.0150   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.7576   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.1629    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    0.0082    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657298

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
8
4
3
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.38
10 0.5
11 0.62
16 0.37
17 0.15
2 -0.57
21 0.37
3 -0.54
4 -0.49
5 0.14
6 -0.03
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 9 hydrophobe
6 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000A079200000001

> <PUBCHEM_MMFF94_ENERGY>
11.312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338232786139060548
10980938 120 18412262869667001985
12346645 6 18413107281543323197
12932764 1 18411422812976936853
15501101 241 18261115157943504869
15775835 57 18058734744331109617
161256 15 18335138661375911676
16945 1 18411125944484028732
170605 34 18059302087898840301
17841504 4 18337392626037619899
20339313 130 18200036122963409694
20645477 70 18408877422295243639
20708731 107 18261121763518849094
20871998 184 17552906339802160366
20871998 22 18054511309541559198
21040471 1 17977941620631142900
2748010 2 17979898442111719702
3071541 250 18267875982202782982
528862 383 18410569604311273979
54173680 148 17545882629247834450
581208 293 18337386145100677711
7364860 26 18413671309681319702
81228 2 17331389875342348808

> <PUBCHEM_SHAPE_MULTIPOLES>
214.39
5.29
2.28
0.72
6.28
0.06
0.02
-1.72
-0.89
-2.94
-0.18
0.2
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.47

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
644020
  -OEChem-09031415243D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.5034    0.5000    0.6146 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1032   -0.7028    0.2352 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.2017   -1.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6100    1.7571    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6851    0.1889   -0.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5901    0.6547    0.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3038    1.5810   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.7358    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -0.8662   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.1502   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.8992    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.5663    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.7472    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.1334   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.1761    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.7441    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.5647    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.0458   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.7407    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.9706   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.7379    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.3680   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6648   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.8563    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    2.6074    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.8629   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.8121   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.9784   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -1.3558   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.8800    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.9175   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.3933    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.7577    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.7374    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -1.7509    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.1187   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.4173   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -0.0868    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.0285    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.6449    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.5433    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.7200   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -2.3237    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
12 0.27
13 0.27
2 -0.81
5 0.27
6 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
6 1 3 4 5 7 8 rings
6 1 5 10 12 14 16 rings
6 2 3 4 6 7 9 rings
6 2 6 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D3B400000001

> <PUBCHEM_MMFF94_ENERGY>
17.8366

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.171

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14996003250398592663
10863032 1 18336539400582484625
10922049 32 11743835884915918405
10948715 1 10664101159851004259
11086676 242 18273216378586949322
11132069 177 18059850649701056098
11471102 22 18335700563457376954
11578080 2 17985233444255469713
11769659 78 18408600353237196450
12251169 10 17917713500144297755
12382932 28 17703799080728300873
12423570 1 15890325993831608205
13296908 3 17967527952308714574
13299463 15 12901849193410998253
13571099 52 12247681590585736356
13581323 91 16845575343907662949
13764800 53 15482397486517555227
14178342 30 17060076856111425175
14787075 74 16906352171898512469
14817 1 14907035249093061973
14943859 89 11600006552488132247
15309172 13 17703781505653800790
15375462 189 18341614849314265627
15375462 478 18060700597932743937
15775835 57 8718829799137870315
16945 1 18262796396932017476
17834072 14 17530681026252992039
17844478 74 18187920651855548588
1813 80 18262250940770543070
18186145 218 10231757811953116544
19422 9 18202283606619441674
19862831 5 12685090384484557251
200 152 18337659871618984167
20361792 2 17967537860956431175
20671657 53 15936412238568564606
21524375 3 10663810884454610085
22112679 90 17489019500021824973
22445834 79 18343864437325294771
231179 274 11959742533676244475
232386 152 18202009862515292151
23382010 3 11458434560556053069
23388829 49 18341895220505661885
23402539 116 13262387856842260678
23463225 33 18273496783937474548
23557571 272 16370994196662314796
23559900 14 13984657071404592540
23566358 27 18342750585403318742
2748010 2 18195789796614947372
276578 36 15554453959437006942
296302 2 17386006199564515277
298252 57 10881398737923065509
305870 269 12535631548417637972
77492 1 18131351963664116549
81228 2 17024018259813050093
83771 10 18334856112651959138
90316 7 17989211421410664697

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
6.13
1.83
1.4
0.13
0.13
-0.26
-2.73
1.87
0.51
0.05
-0.7
0.13
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.769

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
643606
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
   -4.8752    0.4616    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    2.0903   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    2.5959    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -2.0768   -0.5559 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9831    1.1595   -0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.3925   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3521   -1.9215   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9053    0.1488   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -0.6289   -0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4839    0.3051   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1297   -2.6195   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.2831    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -0.0633    1.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6973   -1.5790    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.1415   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -2.8486   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.9499   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -2.4324   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    1.7941   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.1094    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.2084    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -0.3346    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    2.3116    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.7604    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    2.0622    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    3.4831   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -0.2163   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -2.2933   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.1044    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    1.2086   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.4914   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060    0.0029   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -3.6933   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -2.5120   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.0241    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -3.3673    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.3534    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -1.9722    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.8175    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -2.7090   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -3.9209   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -2.8472   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.8485    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    1.9691   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    1.4314    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -1.3439    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    3.3261    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670    0.5915    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.8981    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    3.5829   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    3.9085   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    4.0138   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643606

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.27
13 0.28
15 -0.33
16 0.27
17 -0.18
18 0.18
19 0.66
2 -0.43
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
44 0.27
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
5 5 15 17 20 21 rings
6 20 21 22 23 24 25 rings
6 4 6 7 8 9 11 rings
6 4 9 15 16 17 18 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D21600000001

> <PUBCHEM_MMFF94_ENERGY>
53.2142

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.079

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18264783227998510188
10675989 125 17255946888929487333
1100329 8 15816795651465920631
11370993 144 18260821549837254646
11552529 35 17242739942298869722
12107183 9 18267292137528943954
12390115 104 18057618740165716182
12403259 118 18187076295798250956
12403259 415 18266467511923058717
12596602 18 17023180604099393056
12633257 1 17386296522205744858
12892183 10 17967531272534959242
12978246 48 18339644546227005656
13140716 1 17834680774227379695
13583140 156 17603851317515793414
14178342 30 17894636954269434427
14466204 15 18271235115043408560
14790565 3 18265334092209294036
14950920 106 17313657261179319520
15209294 21 18130793420674448426
17974551 9 16736082475874021707
19246450 95 18048282637111679738
21033648 29 17533781503484645989
21065199 12 18334298664631057778
21279426 13 18271810086889879230
21315764 268 18340480179411622392
21756936 100 17132121259613502530
22182313 1 18339371755431178550
23559900 14 18126283035072999558
27216 239 18411140251320979891
3117164 225 18189601753853774066
3459 39 17916283087720794720
350125 39 18199183082196675271
376196 1 17975963272990282741
4371632 12 17056925728315692241
469060 322 18193841676759185235
5081480 168 17129051324765314476
5104073 3 18335986363403111690
57724786 102 17844822394498434499
633830 44 17346049865364545926
7226269 152 17632577193396154696
79837 15 18193275415439311146
9862522 239 18412821408414801495
9981440 41 18411972542847311467

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
11.43
3.57
1.42
9.99
0.75
0.19
6.62
4.76
-1.92
-1.3
-1.86
0.22
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.827

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
641768
  -OEChem-09031415243D

 23 23  0     1  0  0  0  0  0999 V2000
    0.0000    1.0517    0.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    0.3481   -0.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    0.3480   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2545   -1.0823    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.0825    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8590   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.1380    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.1380    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.3091   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.3090   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -1.6083   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.0601    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.0602    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.6085   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8403    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.0364   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.9992   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    2.1492   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.6454   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.2271    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.6454   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1493   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.2271    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
17 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009CAE800000001

> <PUBCHEM_MMFF94_ENERGY>
-6.1331

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050010183756848070
18185500 45 17402611844579768811
20096714 4 18410293566789592263
21040471 1 18409731780830239516
23235685 24 18410289203092399924
23552423 10 18187928447363777926
23552449 1 17692246756736518790
241688 4 16898774883125950546
2748010 2 18410299111550225495
29004967 10 17903361403126307035

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.92
1.83
0.66
0
0.56
0.01
-1.5
-0.18
0
-0.04
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.543

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
641385
  -OEChem-09031415243D

 42 45  0     1  0  0  0  0  0999 V2000
    0.2790    0.8425   -2.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.9930   -0.4432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -2.5624   -0.1040 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.4284    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.7896    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.0451    2.2253 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9008    2.1721    2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    1.5853    0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.6815   -1.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.4272   -0.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -0.9594   -0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -0.0033   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -2.4573    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -1.5968    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -0.3185   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    2.0295   -1.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1980    1.8326   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4510    1.6038    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.2858    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.1026   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    1.1161   -2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    0.7912   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    0.2530   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.1204    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.9562   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -1.0831   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -2.3317    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6058   -1.6191    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9147   -2.2812    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    3.0750   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.7506   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    2.0745   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.3260   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.1625   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    1.2191   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.2495    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -0.7155   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -1.7826   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -2.8508    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -1.5376    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9360   -2.8792    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -2.9347   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  2  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
641385

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
139
122
103
142
128
31
127
129
108
43
34
109
156
107
77
130
149
116
99
121
141
67
84
157
96
102
153
93
44
113
151
133
29
154
13
27
49
25
55
11
69
24
95
147
114
89
110
124
28
42
17
16
136
87
10
82
120
85
146
15
97
143
118
35
81
70
68
60
50
51
123
91
7
74
32
47
117
2
94
22
134
62
37
148
46
145
48
57
39
100
56
26
72
64
140
132
54
5
144
18
155
131
53
138
115
8
112
30
104
101
45
52
158
71
33
152
76
14
23
78
83
90
88
19
137
86
58
12
73
80
66
40
6
9
126
98
3
111
41
21
79
135
119
38
75
106
150
59
20
92
63
61
105
65
36
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 0.31
11 -0.42
12 -0.34
13 -0.34
15 -0.34
16 0.44
17 0.28
18 0.58
19 -0.14
2 -0.29
20 -0.28
21 0.37
22 0.37
23 0.57
24 1.05
25 0.32
26 0.43
27 0.04
28 0.2
29 0.18
3 -0.08
34 0.37
39 0.15
4 -0.57
5 -0.57
6 -0.9
7 -0.9
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 12 acceptor
1 15 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 10 13 27 cation
3 6 7 24 anion
4 8 16 17 18 rings
5 10 11 13 14 27 rings
5 3 12 15 26 28 rings
6 1 8 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009C96900000001

> <PUBCHEM_MMFF94_ENERGY>
51.9643

> <PUBCHEM_FEATURE_SELFOVERLAP>
67.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13398630549989508870
10483366 6 17676487254929018675
10674148 151 17458340814872544157
10753850 27 18409165506777898390
11607047 74 17608659645733017661
11991303 11 14129064755147952553
12035758 1 15554448505187432081
12633257 1 14692278565305191648
13257819 37 14129059223071838577
13673619 4 18409164411313636748
13782708 43 18410006680692048735
13911987 19 13623525754158088445
14068700 675 18412546509175484753
14216079 64 18335420175334680999
14565420 104 12031795751121600660
14767858 380 15213011653028635629
14931854 50 15285351804000324085
15183329 4 16588023511166251025
15188451 53 18273497853727092832
15324884 4 15938405764856633304
15475509 35 18343578551681097162
15510800 12 18271815583831314158
16728300 4 17916022365219456366
16994733 274 9223225226451521439
17492 54 13695583352026916301
17980427 23 13038889050090733904
18335252 114 12107781913454327414
18393751 57 13973962099461313620
19784866 240 18409173216202230725
2026 5 18334572434980466235
20691028 202 10591172753269334578
21033648 29 13757812403730305059
21057603 130 18336272267255683138
21307412 95 17022914449044044219
21344244 181 17603867849050963059
21637258 2 18408604747268536124
21639891 77 17703789172413706777
22122407 14 10519688034563930126
22224240 67 13686299075931419205
23559900 14 16154006694451410548
23569943 247 17968372321652575755
23576562 1 13913184473303086871
2838139 119 8790590499704383846
3383291 50 18060420209567838535
439807 62 18261111876346293895
5104073 3 16056018294395821132
5718773 13 18334293141646090806
58260988 647 18259988184337179113
6438161 24 18408038528671013523
70251023 43 18113898277573175948
9689198 14 9223231862160201523

> <PUBCHEM_SHAPE_MULTIPOLES>
545.03
22.53
2.76
1.8
5.69
1.13
0.34
27.33
-0.09
-1.16
0.24
-0.22
-1.1
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.862

> <PUBCHEM_SHAPE_VOLUME>
314.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
641266
  -OEChem-09031415243D

 26 27  0     1  0  0  0  0  0999 V2000
    1.3702    0.9928   -0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.5541    0.8939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.2491    0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3994   -1.1272    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.9920    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.1656   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    1.1718   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.0989    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.5926   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.6496    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.7124   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -0.1264   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.8272    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.7747   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.6404    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.9835    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.5079    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.0064   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.7275   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.8002    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.7057   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.9105   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.0389   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.2016    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.2462   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -0.1907   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.16
11 -0.15
12 0.16
2 -0.62
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 0.41
7 0.27
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009C8F200000001

> <PUBCHEM_MMFF94_ENERGY>
16.478

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040435486336509878
10465860 250 15698001782734169578
10608611 8 16226042301485762948
10857977 72 16272203119829926809
11031198 65 17603309267057915918
124424 183 15267061398345200022
12932764 1 18341890792346919928
13581323 91 17489866033548621503
14144814 61 18343582940720701802
14993402 34 18342455941286420342
15219456 202 16660362580085924434
15775835 57 18413394249709560196
16945 1 18040995142086899474
17844478 74 16732707133795016165
18175812 5 16515407386485428014
18186145 218 18333452053746863566
190213 19 18343581845514688246
19422 9 18343303673346904686
20201158 50 16950562164414808010
20279233 1 16515400776593881298
20645464 45 16081083801155918065
20645476 183 18342737455239941135
20645477 70 17822279146249212418
20715346 28 16515687761966146784
21639500 275 18114739464176652636
23402539 116 16343694392660804017
23552423 10 17842264046100420881
23559900 14 16415205542531222796
3248919 1 18342454846122780006
474 4 18122902298868661216
57812782 119 16153422852842922978
6333449 129 15213298634227123163
77492 1 18342738515769457810
8030462 33 18343298188694519883

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
6.09
1.12
1.1
0.23
0.01
0
0.22
0.28
0.18
0.01
0.01
0.02
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.232

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
640429
  -OEChem-09031415243D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0164    0.1448   -1.9339 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.0743    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -0.0581   -0.4193 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9878    0.8157    1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -2.3099    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -0.8199    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.4333   -0.9855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.3418   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3442    1.3383   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.5040    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8168   -1.9307   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1601   -1.2634    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    2.4376   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.9775   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.4106    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -1.6704   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.0481   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -0.0393   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4582    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.2947   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    0.4760    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    2.2288    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    1.8195    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -2.0711   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.9185    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -3.0257   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    3.0638   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    3.1007   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.0529   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.6961    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    2.5254   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.2433    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.8895   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.5823   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -1.8660   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410   -1.5024    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.6227   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    0.1573    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    3.2748    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    2.5468    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
640429

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
15
6
14
11
10
23
17
4
20
24
7
9
21
18
3
19
5
16
1
22
8
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.45
10 0.19
11 0.28
12 0.58
15 0.91
16 0.57
17 0.2
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.9
33 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
5 -0.57
6 -0.59
7 -0.65
8 0.44
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 3 4 15 anion
3 9 13 14 hydrophobe
6 18 19 20 21 22 23 rings
7 1 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009C5AD0000000D

> <PUBCHEM_MMFF94_ENERGY>
62.9681

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17988361477769005001
10906281 52 18115590482783553304
11578080 2 17488167387458838824
11720765 8 16770718217467190646
12363563 72 11963682088571376455
12422481 6 18122316031716547346
12633257 1 18040988574707415988
12978246 48 18410014329887137801
13257819 101 16557608915588708696
13583140 156 17240751866556680271
13965767 371 18043526123375354685
14251764 30 14201944689325597768
14251764 38 17984690375520948160
14341114 328 17967823751523512273
14951699 99 18055055813291206272
15238133 3 18261683601012612764
15295992 7 17822859804621346528
15475509 8 18336276674140179140
1601671 61 18410290307484310772
20739085 24 18188769419066506694
20775530 9 9365975933572750317
21033648 29 17774427400082018410
21304253 335 18342452682028988036
21503847 285 18335428924019123263
21864079 5 18340202978217144861
23557571 272 17346312764987801855
2637199 183 18337968821744126231
3680242 22 18335986371998242784
38570 142 17751103472891479748
392239 28 18041295356586347515
46194498 28 15194424507813804241
474 4 18335420166823497167
5104073 3 17969777673901632520
5895379 119 18273223001437595368
6328613 192 18262522619439073924
7064713 232 18412542102592117669
7495541 125 13984664758984401070
7808743 9 18269557294010242405
79837 15 18263358260375550306
960060 61 12607406576683697377

> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
11.18
2.48
1.46
6.61
0.37
-0.07
5.44
-2.73
0.57
0.18
-0.91
-0.11
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.277

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
638024
  -OEChem-09031415243D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.5473    1.9894    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.7499    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.5197   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.0685    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537   -1.3815   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.1264   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.9195   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.4831    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.5203    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.7817    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.1963    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.9709    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6855    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.8136   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.0169   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.3094    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.4870    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.2568   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5369   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.1344   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -1.6391    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -1.8799   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.6114   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6286   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    0.4882   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -3.0108   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -1.5243   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.5708    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    0.0675    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0046    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.8779    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.8221    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.9985   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8829    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.5543    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.4141   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.2891   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    1.6850   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -2.5607   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.5302    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638024

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
9
16
3
17
11
2
15
4
12
5
14
8
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 13 15 21 rings
6 13 14 15 16 19 20 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC4800000001

> <PUBCHEM_MMFF94_ENERGY>
46.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15985096427614015730
10299344 5 18410578378913563959
10595046 47 18409735088013605836
106641 1 17560794451627066488
10670039 82 14418404452031448134
10912923 1 18341906189868252720
11315181 36 17846501452687766961
11524674 6 16271926030600427775
11646440 116 14764627512739544738
11719270 70 18060138721500159887
12107183 9 17687467862485259088
12166972 35 18410013251407293353
12236239 1 18411702092676992557
12555020 224 18040435507933010443
12596602 18 17775284958958597738
13288520 33 18202565099351105953
13533116 47 18407760339829470696
13668630 136 18411702084129386222
13862211 1 18343302569592810185
1420 363 16056885740719957093
14251752 14 18333725798099102109
14251764 18 18411702097731355316
15183329 4 17895187805689963771
15188451 53 17989201547095695155
15250474 111 18411698794300793595
15348495 7 15051724339500011599
15716309 27 16558749027156860661
17834072 33 18408608071325322704
17844677 252 17489873747410515417
17857418 61 18411982463984121819
18222031 100 18334008410730806984
19489759 90 17775007873660126169
20028762 73 18411698747652525082
21623969 137 14908185252324539292
220451 1 18411147943359487153
22061861 79 17385722499768397399
221357 26 17530682096053686268
2215653 11 17385726889493876000
22956985 138 17628371372173131214
2303208 19 15482404087497492076
23035841 295 18273217508790959155
23081809 10 18411145739925486113
23198884 109 17385719210825476311
23402539 116 18413671323020077677
23522609 53 18124909882246592729
23559900 14 18268986660904050681
249999 5 17415547972643761192
29717793 49 18333734615408393932
3004659 81 18259982682541893824
3014965 18 17603580799085181042
397830 11 16271346625804615474
4015057 19 17895767303878622441
4073 2 17458918148728968672
4340502 62 14549018771659105060
439807 62 18337112393024538531
465052 167 18341619213607647846
504579 68 18188221965412885124
5104073 3 17632020870387289265
5283156 175 18412263939577880971
531348 171 18188203209586101957
542803 24 8574712386163511960
559249 180 18343581842206145135
59682541 52 17313099731395445818
59755656 215 16660359260013005371
59755656 520 17022911142689411841
7495541 125 17703508878104134712

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
20.99
1.82
1.04
5.52
0.36
-0.14
8.39
-3.49
0.01
-0.03
0.27
0
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.131

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
637570
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
   -0.4469    2.2324    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    3.5595   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    2.0998   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -2.5599   -0.0227 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6921    0.2839    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.1067    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2736   -1.3102    0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5990    1.1716    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.9713    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.0627   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    1.4797    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5866   -0.3483    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -1.2499   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.3663   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.8704    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.6315    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -3.3066   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.2089    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.1414    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.8325    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    2.3898   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    1.2040    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.4984   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.8210   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -0.5095   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    4.5244   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -1.5326    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    2.0495    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.0612    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.8592   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.3653   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -1.2582    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.4995    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.1025   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.5444   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.1402   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -3.2956   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -3.8424    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -4.5657   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -3.9486    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -3.5274   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    1.0289   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.7534    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.6095    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    2.7180    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.2522    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -2.5329   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.5770   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -0.7839   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    5.4082   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    4.8153   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.1213   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 45  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.6
14 0.27
15 -0.18
16 0.27
17 0.18
18 -0.15
2 -0.43
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
7 0.45
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
5 5 9 15 18 19 rings
6 18 19 22 23 24 25 rings
6 4 6 7 10 13 14 rings
6 4 7 9 15 16 17 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BA8200000001

> <PUBCHEM_MMFF94_ENERGY>
70.5842

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.259

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 15913322520150031486
10906281 52 18270976750816271152
10967382 1 18412259502439301755
1100329 8 18193835083398485835
11578080 2 17389933466389467390
12403259 226 18196929972982746602
12553582 1 18335995164128652105
13140716 1 17979075212866896947
14181834 199 18189902100368137253
14223421 5 18051687750817322170
14251751 93 17112134599443082588
14787075 74 17845362400847349921
14790565 3 18410014363898736208
14955137 171 18120687727709561553
15210252 30 18114760234438192381
15664445 248 18338250279419986396
1601671 61 18409445865184509449
16945 1 18339089305597137547
17093844 170 18340204085648709536
17492 54 18042700561831044484
17980427 23 18054491776161814940
18785283 64 18117575122287570257
19591789 44 18410847746514831882
20600515 1 18411695530357198552
20642791 178 18263086672671510809
20691752 17 18265346014041319931
20739085 24 18052004449226717411
20905425 154 18052257289045068247
21421861 104 17900535683833742955
22149856 69 18053385681441834179
22907989 373 15518459616493452092
2334 1 18412827958583111435
23402539 116 18342726443033509902
23419403 2 17270002066700050010
23559900 14 18272655662844755362
238 59 18265893751737699111
2748010 2 18340492175112894251
3060560 45 18411972585781276943
3178227 256 18335708299374375451
34934 24 18131343099168291071
350125 39 17689724056060640762
352729 6 17980195606609601251
394222 165 16951715621217099942
5939293 188 18336545027010748060
59554788 191 18051970613126647630
59755656 215 18201440243100626662
70251023 43 17910407095302667503
81228 2 18267037067293698752
9981440 41 16964068865872570841

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
6.22
4.44
1.3
3.55
2.05
0.29
-0.4
-0.25
-1.05
1.3
-0.99
0.35
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.658

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
610479
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
    5.0545   -0.9425    0.8024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -2.3074   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.2702   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.3479    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0722   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.5862    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    0.3446    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2913   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.1668   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.1536    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    1.6817    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.7582    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.5996   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.9393   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    0.4101    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    2.3831    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.7473    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.6873   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.3519    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    1.6865   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.1975    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.8619    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6628    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6815    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    2.4469   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    1.2884   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -0.0519   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.4227    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    2.2944    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -3.2461   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
10
6
1
7
9
5
12
4
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.18
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.4
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.6
5 0.1
6 -0.14
7 0.1
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 18 anion
6 5 6 9 10 13 14 rings
6 7 8 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000950AF00000002

> <PUBCHEM_MMFF94_ENERGY>
71.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335417976047239474
10616163 171 18412827984036468943
11578080 2 18046312405899718140
12173636 292 18271805658140546581
12236239 1 18333732403178495969
12251169 10 18335702680871167440
12403814 3 18113903737025001133
12500047 106 18201430325086989328
12553582 1 18055066829507695535
13167823 11 18408604777502014562
13538477 17 18411698789868195493
13583140 156 17203312404756849386
13760787 5 17167867448522874310
13965767 371 17618802253345630128
14178342 30 18338223874187695834
15279307 12 18408888399514090931
15375358 24 16486970674522823280
15375462 189 18336834207459338331
15442244 35 18335420106683321002
15669948 3 18343018904420142551
16752209 62 18201428199521607911
17492 89 18410298033835856574
1813 80 17387140767506827662
18186145 218 16443062824524018704
19050596 39 18408323285086887672
19422 9 18335140916455268510
19433438 48 18260820463315900464
200 152 18334289911492820719
20279233 1 16559031579927698148
20600515 1 17846786161242653952
20645476 183 18335983086817564399
21267235 1 18335711528371974002
21634736 98 18194406816881936812
2255824 54 17894920637518231036
23402539 116 18201991106651950429
23557571 272 17703795786536247400
23559900 14 17917438566961909372
23598288 3 18411420648319148983
23598291 2 18261114071248220278
2838139 119 17314497142366946901
312423 11 18187939412119814102
34934 24 18188205399265263240
474 4 17749961067235465684
5104073 3 18408886256652400112
573450 72 18410851053760748160
58051976 100 18408325466777195815
603831 33 18337951328094416182
633830 44 16587746425767832388
67856867 119 18336542841463640644
6992083 37 18261680263802086989
7097593 13 18190735332697840018
7615 1 18334012817525280796
77492 1 18333733524265167492
7832392 63 18336267851528467588
90525 40 18341334418225792775
9709674 26 18131074783649680927

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
8.59
2.42
1.06
3.86
0.46
0.04
0.4
-0.82
-1.85
0.13
0.48
0
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.994

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
493570
  -OEChem-09031415243D

 47 49  0     1  0  0  0  0  0999 V2000
    1.5771    1.7039    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -0.2458   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    1.2430   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.0984    2.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    1.6319    1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    4.6697   -0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    0.1687   -0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.3520    0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    2.4739   -0.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    3.1865    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.5944   -0.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9205    0.4004   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    0.8488   -0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4430    1.0385    0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7744   -1.1628   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    1.2169   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.3962    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -2.2771   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.8705    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.1709    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -3.5763   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.7049    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -3.7907    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.9285    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -4.7204   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -5.1680    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    3.4912   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.3016    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    1.3221   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.3658   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.7451   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    1.9412    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.1606   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.3935    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -1.0631    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -2.8635    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    1.4293    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.0534   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.3538    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.3846   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -5.2658    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -5.4054   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -5.1583    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -5.7832   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -5.6435    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    3.9683    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    0.8746    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
493570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
26
29
25
23
11
17
15
2
27
16
20
18
24
7
6
22
8
21
19
3
14
10
4
28
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.49
11 0.28
12 0.37
13 0.28
14 0.28
15 0.1
16 0.5
17 0.18
18 -0.15
19 0.45
2 -0.68
20 0.28
21 -0.14
22 -0.15
23 -0.14
24 0.63
25 0.14
26 0.14
27 0.84
3 -0.68
33 0.15
36 0.15
37 0.4
38 0.4
39 0.4
4 -0.68
46 0.37
47 0.4
5 -0.57
6 -0.57
7 -0.52
8 -0.63
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
6 15 17 18 21 22 23 rings
6 7 8 15 16 17 19 rings
6 9 10 16 19 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0007880200000001

> <PUBCHEM_MMFF94_ENERGY>
79.2049

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18338781420665934291
10319926 262 18342446081202077976
10411042 1 17762626483061909870
10930396 42 17624374926320004938
1100329 8 18049730904136387507
11049842 53 18192457215763222094
11582403 64 17630304386258991126
12173636 292 18410293566921617508
12553582 1 17691980674975942694
12788726 201 17902245725495219774
13004483 165 17979067511568457163
13140716 1 18122627411875111277
13540713 4 17683539329716307205
138480 1 17112979565343524959
14178342 30 18337382834066326134
14844126 61 18263640834789327826
14849402 71 16538492389168436537
14866123 147 18410291402390390954
15042514 8 18337115686462198519
15131766 46 15178032679193307251
15230672 131 18192439576813351438
15320294 125 17970609828426659002
15326921 28 17976511968164487864
15927050 60 18269562645861818559
16728300 4 17532919524663868625
19591789 44 18122076307594668327
20028762 73 18200606916482045215
20554085 129 18128796578735866625
20600515 1 18055093179110405189
21033648 29 18269833125796390184
212916 134 18271236141076310008
21650355 55 18266177425220304453
21796203 349 17179721514946730258
23559900 14 17472137272271942997
23598288 3 17971214730781837574
3091708 16 8982140822277646431
3298306 158 18124878949854144844
350125 39 17832725473576403373
4409770 3 18262226815754722413
508706 21 18342461452320701342
5265222 85 18193583124460745214
532947 4 17619058439570128086
58807428 26 18338805511448603515
79837 15 18410294679218043651
90316 7 18194404613321075006
9981440 41 18264485079726595569

> <PUBCHEM_SHAPE_MULTIPOLES>
500.51
8.35
6.53
1.16
14.36
3.63
-0.27
-2.75
-3.7
-8.34
0.41
1.33
0.1
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.508

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
475319
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    0.5506   -0.9550   -2.0934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    1.6191   -0.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -3.3472    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.7643    2.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    0.3493   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -1.0966    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8433    2.0446 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6523    0.1580    2.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    2.2304   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.8495    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -1.3634   -0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.1904   -1.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -2.0252    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -1.8162   -0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5087   -1.1327    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.0024    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.2054   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.3976   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.1081   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -0.9526   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    0.7436    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.3424   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338   -0.2787   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.1317   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.1553   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    1.0298   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    3.3556   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    3.2037   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -2.6816   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -1.2058   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.2450   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.3450   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.9012   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    1.5918    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -5.2770   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.5056   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -4.0607   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -0.2606   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.8759   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    2.0532   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    4.2833    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    3.9475    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.7976   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    0.5323   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  2  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
475319

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
46
18
48
17
22
43
32
42
7
35
39
38
31
29
15
14
47
30
27
45
8
16
37
4
44
41
28
20
19
9
12
24
36
13
3
10
6
33
23
34
11
40
25
26
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.45
10 -0.39
11 -0.65
12 -0.8
13 0.54
14 0.44
15 0.58
16 -0.14
17 -0.28
18 0.37
19 0.42
2 -0.08
20 0.57
21 1.05
22 0.28
23 0.24
24 -0.14
25 -0.15
26 0.78
27 -0.15
28 -0.11
3 -0.54
30 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.37
44 0.37
5 -0.43
6 -0.57
7 -0.9
8 -0.9
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 21 anion
4 10 13 14 15 rings
5 2 24 25 27 28 rings
6 1 10 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000740B700000001

> <PUBCHEM_MMFF94_ENERGY>
57.6013

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.217

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10375573898517542045
10165383 225 18271537446423577899
105312 117 18411141354700482894
10670039 82 18409722963542384789
11135609 201 18411146814363363457
11578080 2 18336276673576150838
11720765 8 16769851767670568239
11725454 13 17056638729973881611
1200032 147 18189628133210706977
12107183 9 18189043219205789010
12293681 160 17988926626223293553
12596602 18 17095521782164513505
12788726 201 17825100656922883235
13911987 19 16916516972831198708
13944108 23 17551232861772831961
13965767 371 17386850496136226389
14347329 18 18410851049202556640
14931854 50 17987792995935350821
14955137 171 12973601123913048966
15163728 17 18338518543351191471
15183329 4 18410856543129892068
15238133 3 18339625786073029592
15297060 5 18341901740551367145
17349148 13 14548746148615272358
18608769 82 18412831313574450991
18769570 83 18260265265868736284
21033648 144 17914619590572807224
21033648 29 18342170089907022161
21756936 100 17676208004359686408
22393880 68 17275090756641755383
23559900 14 17631452444450818010
2838139 119 18412824689833398724
3009799 131 17132111343087786792
3493558 16 18264781015895667436
38570 142 17749393641920470456
392239 28 14924239230635002621
404807 14 11635202444081042916
4098825 35 18273219668611182183
5283173 99 18340770429217547588
58260988 521 12612756796465691928
6700243 42 17550149107936474094
7808743 9 18408322181502046597
9981440 41 18261402122263212987

> <PUBCHEM_SHAPE_MULTIPOLES>
527.9
13.23
3.71
1.89
8.04
1.96
-0.96
-14.21
4.97
-4.19
0.15
1.38
0.04
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.894

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
475318
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    1.0454    0.9626   -2.2808 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.3318   -0.4931 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -3.3936   -0.0308 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    2.4157   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.9332    2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -0.5193    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -0.0020    2.2920 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0394    2.2648    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    1.4879    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.1804   -0.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -1.1640   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.9898   -0.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -0.6936   -0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964    0.6241   -0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -5.2486    0.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.9389   -0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0390    1.4544   -0.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179    1.2501    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    1.3996    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    1.4517   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.5126   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.3867   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -0.7043   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    1.2001    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    2.9908   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -1.9568   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -0.1320   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.3198   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511   -2.5806   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -4.3968    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    3.0246   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -0.0684   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    2.5387   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.8696   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    1.9705   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    1.8289    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    3.6503   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    3.5851   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    2.2149   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -2.0121   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -1.9524   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.3546   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -3.3889   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -2.8996    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047   -3.1138   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -2.7719   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  2  0  0  0  0
 15 30  3  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 28 30  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
475318

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
58
20
81
23
67
46
70
41
62
38
79
54
90
82
53
35
9
91
26
12
80
68
31
84
37
44
55
13
60
25
86
50
52
5
39
61
11
34
77
28
76
87
21
40
14
89
48
24
4
16
78
51
92
83
49
57
45
64
73
72
30
63
7
75
65
6
29
93
22
27
47
10
69
33
8
74
32
17
18
43
88
56
15
59
19
66
42
3
2
85
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 -0.65
11 0.31
12 -0.34
13 -0.42
15 -0.56
16 0.44
17 0.54
18 0.58
19 -0.14
2 -0.29
20 -0.28
21 0.37
22 0.37
23 0.57
24 1.05
25 0.28
26 0.29
27 0.24
28 0.43
29 0.26
3 -0.46
30 0.36
32 0.37
4 -0.54
5 -0.57
6 -0.57
7 -0.9
8 -0.9
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 15 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 11 12 27 cation
3 7 8 24 anion
4 9 16 17 18 rings
5 11 12 13 14 27 rings
6 1 9 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000740B600000001

> <PUBCHEM_MMFF94_ENERGY>
58.2745

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.216

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17974572708076306936
11796584 16 18202288000529241573
12236239 1 18040149652506707301
12788726 201 17418107515416728209
13533116 47 18343303664799168093
1361 2 18334017224187788686
15475509 35 18130780170531392475
20028762 73 18342458123642328366
20775530 9 18051117099798284878
21285901 2 17458908137017711966
23227448 37 8429726406295167681
2838139 119 8430311333865287435
3004659 81 18411139142997864988
33382 64 18411982442646487317
338550 245 18336827610305734527
3886686 26 16836864737766977503
4340502 62 18271518810402413004
46194498 28 18040435477799628820
463206 1 18271238413009099031
5309563 4 18121500146796883982
5326457 24 18340491050189704057
70251023 43 18261394386927197692

> <PUBCHEM_SHAPE_MULTIPOLES>
564.72
13.32
4.82
1.8
23.16
7.59
0.68
4.3
-2.52
-5.62
-0.02
-0.51
-1.25
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.062

> <PUBCHEM_SHAPE_VOLUME>
332.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
453131
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    0.6280   -2.1543    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.0077    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.3784   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.9042    1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -1.2071   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.7721    2.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    2.1506    1.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4760    3.1651    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    2.6326   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.3966   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.9374    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1790   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.1237   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.9603   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.4478   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    0.6590    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -0.6450   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.8945   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.3063   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -0.4329    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.8667   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.8337   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -2.4152    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.9372    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    0.1101   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    2.7304    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    3.8323    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    3.8219   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    3.4338   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    2.4174   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    2.3821   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    1.2738    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.5958    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.4699    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -1.1629   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -1.1871   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -2.4617    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -3.3846    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -1.6519    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -2.9248    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.2126    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -1.6954    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    0.1905   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    0.8419   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.9030   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -1.1166   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
453131

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
6
5
7
3
2
10
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 -0.14
12 0.03
13 -0.03
14 0.08
15 -0.15
16 -0.14
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.54
21 -0.15
22 0.09
23 0.28
24 0.28
25 0.28
3 -0.36
31 0.15
32 0.15
33 0.36
34 0.36
35 0.15
36 0.15
4 -0.57
46 0.45
5 -0.53
6 -0.99
7 0.41
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 10 12 14 15 18 19 rings
7 11 13 16 17 20 21 22 rings
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0006EA0B00000001

> <PUBCHEM_MMFF94_ENERGY>
121.1929

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343025480305404977
1100329 8 18191877931685026816
11578080 2 18055885810777512809
12236239 1 18273219715755439437
12553582 1 18342736325394289334
12788726 201 18341899558665198112
13009979 54 18126284147769742210
13140716 1 18046067318571052560
13224815 77 18342170042704378200
13544653 18 18335135380142047925
13911987 19 17749404697266433214
13965767 371 17339039289522585705
14294032 229 17131002971697393233
14787075 74 18130507560536356192
14955137 171 17845672454963631235
15209289 33 18412834585653851760
15375462 189 18272375308174111457
16945 1 18263921197332533148
17349148 13 18334014973899400786
17492 54 18259986006714933022
1813 80 18341059570241319028
18222031 100 17632284718506980399
200 152 18408881832909755655
20600515 1 16343151340990249641
20691752 17 18268696367731642905
21267235 1 18272381900822193631
22112679 90 17917989499317365365
23402539 116 18272374174091645036
23557571 272 16988853764821865700
25147074 1 18190464866365477788
2748010 2 17902800992084178652
312423 11 18189904115330070278
34934 24 18267028258774885673
404807 14 14423706190338935936
9981440 41 16618120730716848473

> <PUBCHEM_SHAPE_MULTIPOLES>
480.16
8.76
2.77
1.63
0.82
1
0.24
-4.18
-1.96
0.64
0.86
-0.61
-0.12
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.537

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
452191
  -OEChem-09031415243D

 42 45  0     1  0  0  0  0  0999 V2000
   -0.4252   -0.6113   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.2966    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.5145    0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -1.9136   -1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.7230    0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.2179   -0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1855    1.3234   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3016    0.8085   -0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8010    2.5229    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0232   -0.5876    0.9278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603    1.9621    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    0.7824    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    3.0536    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.3230   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8713   -1.6894   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.6370   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    3.6752    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -1.2026    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    0.1884   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.0359    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.7028   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    1.2244   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.1866    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.0728    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.4140   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.6037    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    1.4602   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.8092    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    3.8461    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    3.5112   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -0.9953   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.8890   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -0.6443   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    4.0140   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    3.3801    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    4.5304    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.6475   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.8615   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7153   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.9755    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -3.4025   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.7891    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
452191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.56
14 0.06
15 0.56
18 0.66
2 -0.56
3 -0.43
4 -0.28
5 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 5 acceptor
6 3 6 8 10 14 18 rings
6 6 7 8 9 11 13 rings
9 1 2 4 6 7 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006E65F00000001

> <PUBCHEM_MMFF94_ENERGY>
72.4844

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339372863458815860
10863032 1 18336826493302370639
10948715 1 17905335021960922737
10967382 1 17546728608861182069
1100329 8 18337382747792362649
11578080 2 17059763546240985945
11680986 33 18197495349508196541
12423570 1 10265481414109231845
12491281 212 18191035507914320680
12553582 1 18411702101377794399
12788726 201 18411986823254510467
13027679 85 18337116773157509165
13140716 1 18339078297495412961
13538477 17 18334858269042000990
14223421 5 17832422377686799667
14617773 55 18261675870313968858
14787075 74 17903086869165003980
14790565 3 18124332522709509177
14817 1 13498265652288174715
15001771 113 18335983159304455287
15076042 46 18266177227746858182
15375462 189 18261684756263746194
15906896 17 18198054790198855359
16752209 62 18267862774729857341
16945 1 18411702045521795711
19591789 44 16537362086956207126
19868273 325 18340214067179066382
20510252 161 18199752431699178401
20905425 154 18198346341063763020
21041028 32 18124331633782173321
21524375 3 17551783725149575492
21731228 192 17764864697951391248
22344851 341 18124031501203947153
23184049 29 18411133675240538548
2334 1 18122625221536911253
23402539 116 18127109902102219109
23419403 2 16385005406389385858
23557571 272 18201432520590867682
23559900 14 18341333302288475012
2748010 2 18197210562768822469
34934 24 18340764956880398108
427121 178 17053018849848167977
5845 1 16916206892670331889
58807428 26 17546724855054335185
589210 1 18266173018805482573
6438718 38 17916867907220749973
7364860 26 17837214044812193375
7832392 63 18340771562967126875
81228 2 18342454785956087457
90525 40 18050567343914921855

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.42
3.72
1.08
1.82
2.7
-0.05
-2.25
-0.43
-1.65
0.88
0.25
-0.34
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.765

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
451515
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
    1.3195   -1.1423   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -2.9261   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.8844   -1.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -0.2450    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0243   -0.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.8625    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    0.8129   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.9150    1.7215 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9401    2.8774    2.3116 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.2915    0.7648   -0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5562   -0.0022   -1.6363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3790    1.2379   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6824   -0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9448   -1.6268    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -1.0383   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.9575   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.1738    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.1774    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.2736    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    1.3231   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.0710   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    2.1296   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.4860   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -0.7195   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.7028    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3105    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.7821    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    1.5087   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -3.1897   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -1.8605    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -2.9481    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.8729    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
451515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
4
45
46
9
29
43
39
34
31
37
30
41
48
6
42
38
7
12
16
21
15
47
25
22
20
36
32
24
26
40
14
35
5
10
28
27
33
3
18
13
23
44
11
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.25
11 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 -0.12
18 0.62
19 0.14
2 -0.68
27 0.15
28 0.37
29 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.56
7 -0.49
8 0.69
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006E3BB00000001

> <PUBCHEM_MMFF94_ENERGY>
41.0148

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339642351160457510
11640471 11 15984529122226321680
12403259 327 18200049386138794635
12507560 18 17978506429867378169
12633257 1 18339913909115808754
12716301 132 17605257502714771213
13134695 92 17986657200133032188
14178342 30 17974857477503956427
14251745 187 17894919533295288194
15238133 3 17986978282976588272
15295992 7 18270110198441833897
16752209 62 17095510769915572919
16945 1 18040155140630275950
17357990 137 16415766348715773076
17804303 29 17969795089503764359
18981168 100 15050616100345650910
19049666 15 18265039259013659692
19784866 135 17604150302910912674
20600515 1 17685497542507559382
20645477 70 16524712794627565899
21524375 3 16912554457188562536
21731516 1 15792277297774564449
22112679 90 15864617380681189636
22892500 29 18059585706111554905
23175994 123 18056755438738481710
232386 152 16226589862782547328
23419403 2 18195786523491353340
23526113 38 17977081488868336286
23559900 14 18260269676451534991
2748010 2 17968364646318891239
31174 14 18272652376297942641
3286 77 18343585114443612987
3797600 57 15982298329187676467
568465 68 18341043013458935838
598444 67 18043528313687537991
7364860 26 17896055376061542068
81228 2 18040988588183174765

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
5.51
2.6
1.92
2.63
0.74
0.93
1.81
1.54
-1.16
0.7
-0.78
-1.36
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.757

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
448537
  -OEChem-09031415243D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.9857    0.2503   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -0.2502   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.5216   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.5213   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.9786   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.9783   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.3171   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.3171   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.5717    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    2.5722    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2252   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.2240   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -0.2247    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.2257    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.0330   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    0.0319   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -0.0325    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.0337    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.0632   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.0632   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -2.1014   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.5725   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.5719   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.1008   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -3.6117    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.5699    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.0283    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    2.0290    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    3.6120    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    2.5710    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2990   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.2968   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.2986    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.3004    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.0401   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.0428   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.0416    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -0.0386    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    0.2935   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -0.2930    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.17
40 0.45
5 0.14
6 0.14
7 0.03
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006D81900000001

> <PUBCHEM_MMFF94_ENERGY>
60.231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186514428534874893
104564 63 18339924792832442081
10906281 52 18129397028286092948
11646440 116 18130798871235594657
12592029 89 16950278473467191938
12788726 201 18270697410649816016
13140716 1 18266458895859843337
13533116 47 18340201896197096762
13760787 19 16660644076447957075
14115302 16 18186806919849492430
14341114 176 15647057049052281551
15099037 51 18335139812416525942
15848700 24 18202843262111810220
15848702 151 16988848262958300981
16752209 62 18335696105492573576
16945 1 18410855473013063775
1813 80 18272378572207267076
18186145 218 18338228362096015613
187816 3 18410857663704853992
19141452 34 17131829889222033293
19784866 9 18113613452605694563
200 152 16950282905968490344
20028762 73 18055641861278493167
20600515 1 18340218469921978116
20645477 70 16009301016701038466
21285901 2 17917162606291067244
23175994 123 18333735723499757565
23402539 116 17988639696664490244
23493267 7 17313098635762053785
23557571 272 17489592229515708168
23559900 14 15554438621982335170
266924 87 18194116322357846868
347723 3 18410856551049855057
34934 24 18129105515976021729
3545911 37 15719391732852524422
4072396 5 18261662693185545291
4214541 1 15791727494979709055
465052 167 17240208741576471315
474 4 17917140731779840409
59755656 215 18270402685366324510
633830 44 18342455975941661781
69090 78 17060620005479420895
7226269 152 18410853270196137312
7495541 125 17531535390133293585
77779 3 15719110262139125926
81228 2 18128838385973970688
8272917 22 16660357039657468298
9971528 1 17775283884826915592

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.42
1.74
1.37
0
0
0.06
0
1.28
0
-0.74
0
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.96

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
446541
  -OEChem-09031415243D

 43 44  0     0  0  0  0  0  0999 V2000
    3.4717   -2.4998   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    2.9361   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -1.0962    1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.2666    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.6460   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.8967   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.3500   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.9221    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.0188    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.9803   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.6219   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4139    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.6365    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.2614   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.3902    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.5274    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    1.7069   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.0319    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.9298   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.5201   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    0.5011    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    3.9012    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.3353   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.2614    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    2.7005    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -1.4393   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.9439   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    1.9047   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    2.2317   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.0264   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.4343   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.4905   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.4060   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.9887    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.5500   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.6009    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.5596    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.0498    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.0115    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    3.5721    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    4.8268    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    4.1054    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -3.1807   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446541

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
64
86
38
62
97
82
30
4
79
9
74
10
70
69
47
58
27
24
102
2
91
104
51
5
34
11
19
103
95
44
96
106
3
60
68
55
12
93
37
50
89
42
1
101
63
15
16
21
45
67
13
73
6
80
72
61
107
81
35
105
85
99
65
66
33
71
26
54
100
46
32
14
109
84
31
40
18
36
75
90
52
112
111
20
98
39
29
43
88
17
59
57
23
41
7
78
110
56
83
48
94
108
25
87
53
92
77
28
76
22
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.14
11 0.08
12 0.08
13 0.28
14 0.42
15 0.63
16 -0.29
17 0.14
18 -0.28
19 0.14
2 -0.36
20 0.06
21 0.14
22 0.28
23 0.66
28 0.15
3 -0.53
39 0.45
4 -0.57
43 0.5
5 -0.65
6 -0.57
7 -0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 21 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 23 anion
5 1 7 9 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0006D04D00000008

> <PUBCHEM_MMFF94_ENERGY>
60.8708

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13912328967119538551
10759866 29 18412266168043578391
11578080 2 18056172714529634504
12400797 292 18412544335837526249
12553582 1 18339079259642141563
12788726 201 17703803483471141513
13004483 165 17758948234350859416
14576447 43 18410857620692033454
15537594 2 18271257113681197431
16752209 62 17774429513564597573
17349148 13 18260264132049565776
18915474 69 18343019978003853935
20291156 8 18341889637153457783
20645477 70 18040726848064413057
21634736 98 18341610442841291467
221490 88 18337677524097938707
23379529 103 18131361829204639279
23402539 116 17898857838328524202
235170 7 17240480338539825407
23598288 3 18055092985858469929
23598291 2 18270973353370545529
238 59 18262523722295687152
2748010 2 17685800285824975584
339767 52 18199454498539664655
463206 1 18337398153491926114
59444896 2 11363308706647447666
602551 16 17060054787767618070
633830 44 17676777495764934369
7471813 234 18263928731237900580

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
8.05
3.64
1.54
6.41
0.55
-0.05
-2.59
2.92
-2.78
-0.26
0.71
-0.27
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.782

> <PUBCHEM_SHAPE_VOLUME>
247.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
445154
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.8060   -2.1619   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4953    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037   -0.3631    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.2540    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.2574   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.4793    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    0.4755   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.0281    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.3290   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.1159   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2414    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.8654    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.1719   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.1693   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.0739    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.9632   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -0.1596    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.5130    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    1.4977   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.8840    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.3318   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.5927    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    2.0524   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    0.3285   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -1.9498    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.6788   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -2.9751   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.4585    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -1.1862    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 0.03
5 0.03
6 -0.18
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 8 9 10 11 14 rings
6 5 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0006CAE200000002

> <PUBCHEM_MMFF94_ENERGY>
49.607

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113896031716294869
10595046 47 18336547204748856716
10616163 171 18411139168604729455
10912923 1 18187081750179493368
11315181 36 18408040727672988104
12107183 9 17759799252039973274
12236239 1 18409449181189184810
12670546 56 18335415789967024916
13167823 11 18409165519488960790
13288520 33 18341894117163180047
13583140 156 17418363684266412222
13675066 3 17917988373888227614
13760787 5 17095249124728923956
14251718 22 18342739650105047618
14508225 48 18268695264937878261
14528608 73 18261398892510980172
15042514 8 18197498635496392455
15196674 1 18410012152227455220
15788980 27 18335424569011851848
17834072 33 18335421296283708566
17844677 252 18342745143141762304
18186145 218 16805040731158450208
18681886 176 18341610452132742322
19489759 90 18273493468396678499
200 152 18409728490811561187
20279233 1 16343705430420501028
20281475 54 18334286548670597554
20300324 65 18411419544506804761
20612939 158 17531251699174972428
20645477 56 18343023242838589761
20645477 70 18113333094642728002
21033648 29 16199857384941753498
21065198 48 18335136479680159738
21267235 1 18336553788659707179
21426921 1 18413670210707749065
21709351 56 18333446543356635732
22646028 1 18408039628150693958
2297311 6 18060430126488230821
2306618 200 18060146427472796449
23402539 116 18411415107288824917
23402655 69 18334859407387734340
23557571 272 18131357401076973429
23559900 14 18341321301327255049
29717793 49 18412825789666403054
300161 21 18334006181684594920
34797466 226 17559968769623523516
3545911 37 18342178830044039441
4214541 1 18410292501738007581
474 4 17387136575323497100
4990 188 18272660034662488046
5104073 3 18407759244275226768
542803 24 18342177765198079148
559249 180 18410570643915243458
573450 72 18410005520634134347
6327066 14 18045495310569268317
67856867 119 18336545040212544260
7495541 125 17774720977917645392
77779 3 18409731759423929284
9709674 26 18409738356367816490
9971528 1 17822009839695352596

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.88
1.74
0.72
5.99
0.25
0
-0.98
-0.25
-2.21
0.01
0.19
0.01
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.006

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
444795
  -OEChem-09031415243D

 50 50  0     0  0  0  0  0  0999 V2000
    7.9777    1.3595    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0170   -0.1977   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -0.8277    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.1446    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    1.3333    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    0.0349   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    2.0538   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.3311   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -2.2043   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -1.0618    1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -0.6273   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.2288   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0284   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.6280   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.0586   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0152   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.4843   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    0.2675    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.1363   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.5465   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.7688    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    0.5524    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142   -0.6423    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793   -0.2504   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    1.4764    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339    1.7733    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    3.0493    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    2.2063   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -2.0955   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.8651   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.7301    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.6100    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -1.6520    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.1192    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.6385   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    1.6871   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    2.8562   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    2.8974   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.9743    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.1352   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.5069   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -2.7086   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.0467    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.4955   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.2881    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.6851   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.8275   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -2.2676    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.7555    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    1.2649    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444795

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
14
10
22
8
17
16
19
5
18
2
13
11
3
4
7
21
15
20
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.71
3 0.14
35 0.15
39 0.15
43 0.15
44 0.15
45 0.15
49 0.15
50 0.5
6 -0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C97B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5067

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408041805625286114
10299344 5 16732984224285194944
10369192 42 18060137639210216085
10411042 1 18048599511473347115
11315181 36 17095245847605501795
12091667 2 18408603677763617935
125118 31 18411139152200261896
12596602 18 18040148496869854504
13073987 5 18114458964363083922
13288520 33 9007054669689907263
13403585 85 18334012783218296421
13964095 4 11743843559821938232
14251764 18 18040433296172194750
14844126 61 17749682899905943227
14849402 71 17459482207248936444
14933364 13 18411700980791990436
15183329 4 13470689230801634980
15461852 350 17775278387853930597
15716309 27 14634868652203132808
17093844 174 18408884044997196273
17780758 139 17167867474271468913
17844677 252 18409174306949753124
18006028 8 11818994084749097254
18927931 339 18114188544991103599
19377110 9 16805597049893460672
19489759 90 17676488350050115833
20281389 69 18412260649712254984
21033648 29 18271794744348871608
23402539 116 18040154028946032335
4073 2 18187372038472027666
5104073 3 18115306661609922522
5758199 1 17676206879764044210
59682541 35 18410014372772968563
636775 72 18271244916265221489
9953998 17 18333733511897444761

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
22.91
1.98
1.03
39.06
0.1
0.29
5.41
5.1
-2.55
-0.38
-0.65
-0.02
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.156

> <PUBCHEM_SHAPE_VOLUME>
258.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
444036
  -OEChem-09031415243D

 65 68  0     1  0  0  0  0  0999 V2000
    3.8475    1.8240   -0.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.1851   -1.1343 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -2.4558    1.5275 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    3.6098   -0.6495 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.7630   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    2.7513    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.1591    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.4342   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -0.2207   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.4089    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1813   -0.7844    0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2645   -0.3771    1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7969    0.5685    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4749   -0.3708    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9005   -1.7662    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.3309   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.5860    1.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8249    1.7563   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3201    0.9403    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1507   -1.6267    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2062    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.2815    1.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0976   -0.3742    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.8722    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.4378    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.8144    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.7364   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.7387   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    1.3756   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -1.5048   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.1137   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.4281   -2.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.5151    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -1.7790   -3.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.2791   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.1488    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.5208    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -2.7929    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.8275   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    2.2534   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -1.3556    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    2.2250   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -2.2341    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -2.2720    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.6303    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    2.1154    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.5223    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -0.8014    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.2545   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -2.8583    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -3.6593    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.8220    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.4588    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    2.8623    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.6898   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    3.4929    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -1.6782   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    2.0004   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -3.3337   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -2.7446   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    1.7893   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    2.8267    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.4750   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -2.4758   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.8839   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 56  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444036

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.37
13 0.34
14 0.34
18 0.28
19 0.28
2 -0.34
22 0.48
23 -0.28
25 0.65
27 -0.29
28 -0.14
29 -0.14
3 -0.34
30 0.66
31 0.54
32 0.06
33 0.57
4 -0.34
5 -0.43
55 0.15
56 0.4
57 0.15
58 0.15
6 -0.68
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 34 hydrophobe
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
5 10 11 14 15 17 rings
6 10 11 12 13 16 18 rings
6 12 13 19 20 22 23 rings
6 19 23 27 28 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C68400000001

> <PUBCHEM_MMFF94_ENERGY>
131.6002

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18123763208199728180
10498660 4 18040154006922439825
12553582 1 18187937114465428217
13150687 139 18059299885567399364
13224815 77 18334295348894875161
13533116 47 16128363862207967647
13782708 43 17487900004328413830
13911987 19 17772483528128467768
15082195 135 17749119897890213302
15361156 5 17986972764085972796
18608769 82 17822570621096256979
20511986 3 16878204442594625307
20645477 70 18059573559949466198
20775530 9 16482780285671052934
22182313 1 18188506768514437674
22393880 68 18113623369395374947
23559900 14 18261668156668997066
23569914 152 17333072136876126407
239999 70 18413106135325274766
34797466 226 18411136939906372221
4093350 32 18131353003373308253
460360 51 17458070347891277377
46194498 28 18272655615183351860
5104073 3 17749107785734578113
5895379 119 15575548030092018078
633830 44 18270409273887990585

> <PUBCHEM_SHAPE_MULTIPOLES>
652.39
12.76
3.02
2.39
5.33
0.8
1.6
1.71
6.06
-3.62
0.14
-0.52
-1.43
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1399.005

> <PUBCHEM_SHAPE_VOLUME>
364.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
443951
  -OEChem-09031415243D

 53 56  0     1  0  0  0  0  0999 V2000
   -3.6613    1.0239   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -2.4593   -0.2700 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940   -0.4766   -0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.2756    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.6077    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.0612   -0.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1005   -1.5921   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3112    0.2011   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.7762   -1.4936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1401   -1.9038    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -2.2237   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.8538   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3584    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.9134    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.0949    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -3.8865   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.1723   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.9443    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.3995   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    2.9219   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.4264   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    1.5242    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -0.1114    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    0.8320    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.6566    2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.1479    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.7926   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    1.2293   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.0979   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -0.6576   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -2.9062    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.8654    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.8797   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.4815   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -4.4963   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -4.1396    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -4.1989   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.8254    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.6428   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.7131    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.5306    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    2.9872   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    3.9409   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425    1.9655    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628    2.3425   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -0.2503    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.1230    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681    0.4121   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817    0.0115    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    1.5404    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.8117    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.6420    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.1087    3.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443951

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
5
2
8
4
7
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.18
11 0.27
12 -0.14
14 -0.18
15 -0.15
16 0.27
17 -0.15
18 -0.3
19 -0.15
2 -0.81
20 -0.15
21 0.69
22 0.3
23 0.3
3 -0.73
38 0.37
39 0.15
4 0.03
40 0.15
41 0.27
42 0.15
43 0.15
5 -0.66
6 0.14
7 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 donor
1 4 cation
1 4 donor
5 4 13 14 15 18 rings
6 12 13 15 17 19 20 rings
6 2 6 7 8 9 11 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006C62F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.908

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 14201694098989168641
10498660 4 15697445408380869601
10670039 82 16916522370940665936
11045977 3 17385722474061728387
11370993 144 17821449053962232673
11640471 11 17846501387857114219
12236239 1 18060131042103291629
12390115 104 17975987780227102532
12596602 18 18272088335538801657
12633257 1 17822014207275795667
12788726 201 17769928301222275735
13140716 1 18335134345150121822
13540713 5 18119235415073741878
13583140 156 17241307110737541767
14341114 176 17676209061112038805
14790565 3 18334855018227174564
14955137 171 18262523594116828006
15475509 35 16226314925025630392
15475509 8 18271255924360170998
20157964 124 18339079286240133325
20739085 24 18267024951628890674
21033650 10 15984563159905335736
21756936 100 18199188580076795188
22122407 14 18340497694605280281
23557571 272 14691989419733175141
23559900 14 16805904917433623215
2871803 45 9871750221692397038
3459 110 17894915186724892691
3472631 163 16773503456102802633
351380 3 12035450536546826465
38570 142 18117017657060621212
4098825 35 11455902343050441667
469060 322 17393043258966490769
474 4 18342741788877669131
5104073 3 18189881197357971800
5895379 119 16702034101239708176
633830 44 18202004317512086087
7970288 3 11025797608984955329

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
11.54
3.09
1.69
10.95
1.68
0.63
-7.33
4.41
-2.26
-0.75
1.47
-0.05
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.985

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
443944
  -OEChem-09031415243D

 54 55  0     1  0  0  0  0  0999 V2000
    0.3295    2.9131    0.8095 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -3.1663    1.2353 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    0.1360   -0.2204 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.9679    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -2.5655   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -1.8352   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.7591   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279    1.6620   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.1217    2.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    4.1567   -1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -3.0329   -1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.2919    0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    2.4413    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.3803    0.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.3495    0.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4973   -1.2179   -0.6885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0222   -1.1844   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5403    0.2551   -0.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4514    1.0548    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0321    0.3056   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.1812    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.1074    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    1.1284    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.2760    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    1.1977    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.2068    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    0.0301    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    3.2207    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    3.0326   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -3.1908   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    2.2131   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -4.3662   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.8171    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.9211   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -1.7537    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    0.7882   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    1.6345    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.2806   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2526   -0.1694    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270   -0.1811   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.8635    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -2.7384   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    1.1307   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914    2.0814    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -2.7194    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    3.3828    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    2.6851    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    4.1960    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.8610   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.3632   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    2.8348   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -4.0201    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -4.9048   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -5.0436    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  2  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443944

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
98
8
81
64
61
79
32
93
46
63
47
67
45
86
38
94
28
52
83
6
41
88
14
21
76
50
91
17
84
24
31
70
72
33
39
77
25
2
66
43
16
9
69
11
97
58
5
34
101
85
55
44
20
54
26
89
40
65
7
59
36
87
57
56
53
23
13
49
4
95
35
99
73
30
92
71
15
10
74
37
12
68
22
100
18
29
80
19
42
78
96
51
3
48
60
82
62
27
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.57
11 -0.57
12 -0.73
13 -0.48
14 -0.55
15 0.3
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.08
20 0.28
21 0.54
22 0.09
23 0.08
24 0.08
25 0.12
26 0.12
27 0.08
28 0.3
29 0.57
3 -0.08
30 0.57
31 0.06
32 0.06
38 0.37
4 -0.56
41 0.4
42 0.4
43 0.4
44 0.4
45 0.37
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
6 22 23 24 25 26 27 rings
6 4 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0006C62800000001

> <PUBCHEM_MMFF94_ENERGY>
141.4642

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051693249014199922
10554248 39 18342443826091150685
10595046 47 18272365417091191217
10675989 125 18336269028508184640
10721379 63 18412835685487174430
10930396 42 18116130210118455298
11578080 2 16734129984031520110
11796584 16 16845574257634384735
12107183 9 17912933777359761257
12788726 201 17632021871220606001
13540713 4 17751100160949403106
14068700 675 18199187274749661138
15183329 4 18202281395043645697
15439362 3 18335424608015041996
15840311 113 18259987047120801573
17909252 39 18343019982641901320
20775438 99 18267853042318919758
21033648 144 17605829455130706820
21033648 29 14058374974490767708
221357 26 18336262340990513857
22149856 69 18266472077985166907
23522609 53 17987540216025132665
23559900 14 18343010078521195595
25223398 141 17096675212253314954
3004659 81 18272649021849811490
3103668 31 17686339772150623372
376196 1 17898852619869413320
4280585 95 18195805159803278842
4353968 344 17762354522751752222
44317340 157 18409173229487805921
46194498 28 18260266334787643804
474 4 17822286950367988273
5081480 168 17968380048082028110
513532 50 18201727284128015540
59682541 52 18412536618266468917
59755656 215 18411138048208290410
6287921 2 18187646937684476988
70251023 43 18339083657683391274

> <PUBCHEM_SHAPE_MULTIPOLES>
632.45
14.75
4.94
1.57
24.48
0.9
-0.24
0.04
-4.85
-8.33
-1.06
-0.75
-0.27
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.53

> <PUBCHEM_SHAPE_VOLUME>
385.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
443943
  -OEChem-09031415243D

 63 67  0     1  0  0  0  0  0999 V2000
    5.4544    2.7540   -1.1637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.4209   -1.1586 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5535   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.2240    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.7771    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.8437    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -0.8043   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.6451    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5961   -0.6511    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4037    1.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.0296    0.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5703    0.4041   -0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4938   -1.4872    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1455    1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    1.4185   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    1.6731   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1159    0.6227    0.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5865   -1.7439    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    1.5241    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -0.7298    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.5524    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    1.0115    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.8460   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    1.2100   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.5706    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    1.0932   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -1.1839    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    2.1853   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.8075   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.8652   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.3439   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.1955   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.1623    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.1868    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -2.5568    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.9615    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    0.8527   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.3830   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.0001   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -2.2786    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -2.3875    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    1.7588    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.0464    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    2.4836    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -1.0541    2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -2.5392    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.6870   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    2.2649   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.5023    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    1.3446    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    2.6186    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    3.5398    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    1.4407   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477    1.6984   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -2.1509    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    3.0150   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.9016   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -2.7884   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -1.4795   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -1.1059   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -3.8697   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -2.9217   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -2.5924   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 52  1  0  0  0  0
  6 22  2  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443943

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
11 0.34
12 0.34
14 0.28
16 0.28
17 0.14
2 -0.34
20 -0.28
21 0.14
22 0.45
23 0.56
26 0.06
27 -0.14
28 0.35
3 -0.56
31 0.49
4 -0.56
5 -0.68
52 0.4
55 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 23 29 30 hydrophobe
5 3 4 11 14 23 rings
5 8 9 11 13 14 rings
6 10 12 17 18 20 21 rings
6 17 20 24 26 27 31 rings
6 8 9 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0006C62700000001

> <PUBCHEM_MMFF94_ENERGY>
110.5394

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202005485690761225
10369192 42 17972045996702977756
10498660 4 17967535670465152873
10906281 52 18115603663205007824
11578080 2 16733526261758191412
11595378 159 14189575191454491179
12107698 1 18338233757097217926
12236239 1 18342735201030826857
12553582 1 17968388848665416681
12596602 18 15626218000866175746
13150687 139 18200043975224093076
13224815 77 18260832587502155467
13533116 47 17917709102493652847
13583140 156 15410035258991673427
13911987 19 18056492870424560112
14790565 3 17899692359217500589
15081414 286 18335715978021636665
15238133 3 14418125206316603223
15788980 27 14490187215443878065
15961568 22 17894631495693309596
16752209 62 17823693075700804105
17349148 13 18343303644020358527
18608769 82 17749954500836937163
200 152 18272643563768732857
20511986 3 16878488150817108275
20645477 70 18343580720465547382
20691752 17 17676494886811317280
20715895 44 17603859026934974525
21033650 10 17459473247540649653
21285901 2 18408599236656593197
22149856 69 18202009837278563555
22182313 1 17969523643291202538
22393880 68 18261385603792443359
23558518 356 18194970638571801000
23559900 14 18408606929359562912
23569914 152 17403155016821021783
239999 70 18408603643688768302
24771750 20 17612323244030403269
3004659 81 18341328903466698534
34797466 226 18408322198876776383
34934 24 18113895017512948475
46194498 28 18411421683332096558
5283173 99 18187356589537752989
59755656 215 18334013900421483444
633830 44 18338241444845909265
70251023 43 18129105528708027030
9709674 26 18408891723960994962

> <PUBCHEM_SHAPE_MULTIPOLES>
603.21
12.35
2.79
1.69
7.31
0.21
-0.02
0.69
5.37
-3.06
0.51
-0.08
-0.48
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1307.438

> <PUBCHEM_SHAPE_VOLUME>
336

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
443372
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.9775    0.7588   -1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    1.4885    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -1.1716    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.5721   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.8367   -0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7555    0.0460    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.1847    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.3014   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.6543    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    0.4220    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.1506    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.0258   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.6572    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -1.5192   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.6777    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.8967   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.0771    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.9934   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.1125    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.5549    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.1742    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.7745   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -2.1862    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.4724    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.1125    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    0.3745   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    2.1904    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.6936   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.0673   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.5591   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    2.3726    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.4535    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443372

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
34
36
23
3
10
14
7
37
25
11
6
35
18
13
24
9
16
27
38
19
12
8
29
1
33
5
17
4
26
32
20
30
28
31
22
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.53
20 0.36
27 0.15
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.42
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0006C3EC00000002

> <PUBCHEM_MMFF94_ENERGY>
25.8715

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12607139357099497523
114248 4 8358252636205205465
11543360 7 11025806422320259905
12251169 10 18201720643586069743
12507560 40 18412261705789231405
12670543 26 8790609251795212762
12916748 109 11815896769167878703
13675066 3 17417807301713547362
14115302 16 14779557802396701345
14252887 29 18259991465533775393
14993402 34 13406799900172519450
15219456 202 18335692819562998020
16945 1 18200014150590926158
17834072 33 17846211189996815935
19050596 39 18201721756103892651
19141452 34 18334298678301884539
20279233 1 18410018723891213579
20281475 54 18114186362641029335
20645477 70 18202000980602363983
20671657 53 13912322386828831631
21065199 12 18341899584635254155
21501925 9 18113901593361105541
21637258 2 16370993063471664666
21673915 165 18268427009148096907
22485316 2 18333731321284541827
22854114 59 18342739641177613529
23048698 100 17704077287018576051
231179 274 13110968582852777443
23402539 116 16153425008758347742
23532345 42 17821729463528292061
23557571 272 17604430691382074101
23559900 14 18411702088413492081
26918003 58 18342458127899553747
276578 36 15051739663684536582
31174 14 18408598171816082492
4047638 21 12679461988951974996
42 15 18410578375040563937
5104073 3 18341897415513584339
5374978 207 18272654532609045321
69090 78 18412825798478195035

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.82
1.49
0.98
7.86
0.33
-0.35
1.04
3.35
-0.66
0.06
0.13
-0.19
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.884

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
442985
  -OEChem-09031415243D

 73 78  0     1  0  0  0  0  0999 V2000
   -3.3649   -0.9026   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.6927    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    0.3184    1.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.9426   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1578   -0.4349    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8745    0.7934    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5765   -0.6351   -0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1702   -0.7214    0.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9434   -1.4088   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.4804    0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0786    1.4152   -0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223    2.0059    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.3048   -0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8957    1.9050    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    0.3476   -0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4776    1.2138   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -2.0185    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.1150   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    0.4059   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2076    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    2.7761    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.1465   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.8420   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.3724   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -0.6876   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    0.9714    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787   -0.7602    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -0.5054    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9083   -0.6872    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9035   -1.8417    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.4984    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.0939    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -0.5840   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.1026    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.5357   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.4029    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.2965    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    1.5746   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    3.0114    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.8868    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    2.6111    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    2.2589   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.1474   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    0.5088   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    2.2264   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -2.2525    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -2.7807   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.3066   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    1.3869   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.9952    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    2.2749    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    3.5015    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    3.1571   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    2.7398    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -3.1597    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    1.2089    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.9199   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.3377   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.6647   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734   -2.4264   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -1.1848   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350   -0.5267   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -1.6639   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    1.3359   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    1.5626    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885   -0.6783    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.7313    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -0.8248    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715    0.2510    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6538   -1.7738   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -2.8104    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293   -1.8220    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -0.1372    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  2 73  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 28  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 29  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442985

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
13 0.55
15 0.14
17 0.14
18 -0.28
2 -0.68
22 -0.29
24 0.14
27 0.27
28 0.28
3 -0.9
55 0.15
56 0.36
73 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
5 1 6 8 11 13 rings
5 4 5 6 8 9 rings
6 15 18 20 24 26 28 rings
6 3 13 19 25 27 29 rings
6 4 5 7 10 12 14 rings
6 7 10 15 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C26900000001

> <PUBCHEM_MMFF94_ENERGY>
94.0128

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.196

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261105318906997272
10050765 1 18123470479569203937
10299344 5 17704072906394929727
106641 1 17275099553093512274
11135609 99 18268430308163073999
11315181 36 17749113292151558945
11646440 116 18202286909470619376
11719270 70 18260827094840994226
11963148 33 18260259780694976538
12166972 35 18334860523636749932
12236239 1 17489870431547581969
12516196 113 18130787858412050000
12596602 18 17489592242236723043
12838862 33 18339060658708299746
13073987 5 18342456993574695256
13533116 47 18272369814605322680
13685833 64 18411700997655303129
13782708 43 18116433648581730118
13862211 1 18411982463936713977
13914758 101 15357969036603562485
14170010 4 18411135870005938560
14251764 18 18060701710107720992
14394314 77 18272094846942247289
14849402 71 17417245571230853928
14856354 85 15554444133163919597
15142383 8 11600010937671165298
15183329 4 18342454841891005774
15196674 1 18340206280530199520
15840311 113 17531252795108986588
15849732 13 17967812768949570327
17349148 13 17775291560328631681
17492 89 18051975823312653446
1813 80 17385448700088324700
18335252 114 10809337866888316555
18608769 82 18338233868645392691
19319366 153 18335135401902571742
19489759 90 15647053751092352613
19841028 212 18041554728818152722
21130935 74 18201723903313844810
21150785 3 17022903458581403367
21236236 1 18340769243732759953
21267235 1 18341617005693829022
21781051 124 17969520344693509354
22149856 69 18271258144341291963
23522609 53 18126318361353355553
23559900 14 18267014132337441849
23569917 315 18334300855334287810
23569943 247 17681831809448683298
23576562 1 14346660321834325486
24771750 20 17974580387509799644
3004659 81 18113898256582966616
335352 9 18411139156705608830
3383291 50 18408042935460895443
34797466 226 17203333333968984956
350125 39 18341614798434404769
3545911 37 18410291423658972850
3633792 109 18334566920289223285
4093350 32 16056598794714781256
4325135 7 18341610412555117495
46194498 28 17821726169236174972
465052 167 18202567284655990751
5104073 3 18265899059778895656
58260988 393 16056886789082368314
59682541 35 18342737463792764186
59755656 215 18336829702587634582

> <PUBCHEM_SHAPE_MULTIPOLES>
600.67
19.79
2.15
1.09
2.87
0.36
0.29
-7.32
-1.21
0.14
-0.16
0.57
0.2
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.15

> <PUBCHEM_SHAPE_VOLUME>
329.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
442897
  -OEChem-09031415243D

 37 39  0     1  0  0  0  0  0999 V2000
    1.5002    1.1617   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.0593    1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.1847   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.4628    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.6624   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.0767   -0.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5518   -0.0238    0.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3438   -1.2543    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.5989    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    0.7624   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.2012   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -1.3078    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.1176    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.2295    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    1.1645   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.6986    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    2.0299   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.1938    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.5578    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -3.2078   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.1403   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -1.5805    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -2.1061   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    2.1358    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    1.2082    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.1862    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.4829   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -1.2567    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.8707    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.7596    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.9725   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    3.1034   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -0.1742    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    2.2591   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -4.2558   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -3.1412   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -2.8523   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
36
32
29
38
22
7
18
40
28
13
37
2
20
24
23
19
9
39
31
10
3
15
33
35
5
21
26
30
34
25
6
16
11
1
27
14
8
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.39
11 0.28
13 0.08
15 0.31
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.28
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.62
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
5 1 6 8 9 10 rings
6 14 15 16 17 18 19 rings
6 5 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C2110000000C

> <PUBCHEM_MMFF94_ENERGY>
76.956

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18127668596344353130
10366900 7 17275389806782942024
10616163 171 18339365287442707854
10906281 52 18263938665935229593
10967382 1 18338797806356454023
11132069 177 18337671923819397681
11578080 2 17129573811568329931
12173636 292 18341043013279529525
12236239 1 17821449058009143392
12390115 104 18129117649169189497
12403814 3 17603299362868723205
12500047 106 18343860039379146850
12553582 1 17834956747425389438
12592029 89 18261957328132195667
12670545 47 17917425479695457016
12670546 56 16732976492653407237
12788726 201 17899413379004950722
13140716 1 18122911090644896243
13544592 145 18130796603313858318
13760787 19 18334579074988394990
14178342 30 18195506294334922138
14790565 3 18339651040228275513
15042514 8 18337956804879799651
15196674 1 18409167692731603233
15309172 13 18340493270587601907
15536298 74 18269836419603055191
15669948 3 18337668719431039894
16945 1 18412259575353193943
17804303 29 18342177812274096337
1813 80 16879625974244767938
18186145 218 18129669573614000825
19591789 44 18339079268142703959
200 152 18060413608624369501
20510252 161 18272653402969589865
20645477 56 18412826905967463896
21267235 1 18335991882372789394
21478907 32 18052812843714120007
21524375 3 18336826394929780851
23227448 37 18269554008307812460
23366157 5 17828209792032170139
23402539 116 18271516546769544845
23557571 272 18058459861823152566
23558518 356 17609219300976497392
23559900 14 18270964527650751806
25147074 1 18187635951754206330
2748010 2 18266748974130996383
2838139 119 16589965171940307781
335352 9 18338234847792025510
34934 24 18335980960660981872
350125 39 18194121802867777272
3545911 37 18410857668538112348
4214541 1 18409449176398579188
474 4 16951138412151876788
474229 33 18411418397945910415
495365 180 17203314612280498746
5104073 3 18408323272059587704
633830 44 17676207992076437354
69090 78 18412822478099028163
7364860 26 17910110205814438431
9709674 26 18342181059238029054

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
9.37
2.42
0.87
3.62
1.56
-0.05
-3.2
0.04
-1.41
0.54
0.74
0.03
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.191

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
442649
  -OEChem-09031415243D

 21 22  0     0  0  0  0  0  0999 V2000
    1.7377   -1.1505   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    1.2331   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.2267   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.7075    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.0507   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.7361   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.0383   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.2235    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.1528   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.1818    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.0606    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5832   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    2.0065    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.2702   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.7489    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.8368   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -1.3677    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.1903    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1202   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -2.0927    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    0.1475    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442649

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.7
10 -0.15
11 0.16
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
3 0.06
5 0.3
6 0.25
7 0.09
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C11900000001

> <PUBCHEM_MMFF94_ENERGY>
25.5544

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976966431634416
10857977 72 18338509854310539929
12897270 3 18410575114738406022
12932764 1 17530676589535983380
13380535 76 18411416211079874846
14144814 61 18409448072481065066
14325111 11 18411136930841670592
15775835 57 18260552173403576105
16945 1 18408606984650818703
19973954 147 18410858771643191372
20201158 50 18413388726371029022
20528008 55 18412537730378161605
20871998 184 18129104583730917047
23402539 116 18272922813799566077
23402655 69 18270669888583344445
23463225 33 18335700516392169142
23552423 10 18260268580976301015
2748010 2 18410857646271809926
3248919 1 17603588564254111642
369184 2 18413388743788073667
5084963 1 18413672404665800264
6333449 129 18411978074685696895
69090 78 18342733018707392663
7364860 26 18269834225207368666

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.44
1.45
0.62
0.87
0.03
0
-0.04
0.19
-0.19
-0.02
0.04
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.335

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
442428
  -OEChem-09031415243D

 73 77  0     1  0  0  0  0  0999 V2000
    3.4624   -0.2826    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    2.6065    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.0040   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.5491   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    1.9975    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    4.0186    2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209   -1.8849    0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.1258    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -4.5264   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.6698    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.4935   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    1.6892   -4.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    1.0009   -3.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9688   -2.5757    3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.0941    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    1.9255    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0752    3.3519    1.6177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7692   -0.6277    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6720    1.2326    0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3339   -1.7469    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5721    3.3444    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6060   -3.0660    0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5866   -3.3904   -0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0507   -2.1905   -1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0287    4.7554    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.4113   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.5673   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.0247   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    1.1294   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    0.0536   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.5978   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    0.0308   -0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6267    1.1430   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.1567   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    0.5472   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.6659    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.0674    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -2.0407    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -0.5750    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936   -2.6829    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -1.9500    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    1.4302   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.4379    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    3.9036    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.2170    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.7670    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -1.4950    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.8811    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -3.0085    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -3.6664   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -2.0210   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    5.2507    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    5.3743    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -2.5890   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -3.2557   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.5164   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    2.5381    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    3.5395    3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -1.9567   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -4.9471    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -4.8273   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    4.1112    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.4297    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.5490   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.1035   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.2704   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.2088   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169    1.1392    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -2.6313   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    2.0068   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    0.0012    3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -3.7551    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979   -3.5237    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 57  1  0  0  0  0
  6 17  1  0  0  0  0
  6 58  1  0  0  0  0
  7 20  1  0  0  0  0
  7 59  1  0  0  0  0
  8 22  1  0  0  0  0
  8 60  1  0  0  0  0
  9 23  1  0  0  0  0
  9 61  1  0  0  0  0
 10 25  1  0  0  0  0
 10 62  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 73  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 68  1  0  0  0  0
 38 40  2  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442428

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
204
42
287
179
37
90
206
224
185
285
149
106
105
8
272
253
180
77
290
112
219
33
131
284
93
53
36
154
274
176
211
245
258
157
169
235
4
229
122
200
238
55
256
213
171
57
242
286
186
115
294
225
278
159
3
75
144
78
141
214
175
191
240
32
192
270
79
69
269
228
76
196
207
282
184
43
85
84
266
251
116
120
68
217
267
208
283
13
44
203
178
218
177
280
248
222
161
226
173
249
123
5
198
138
143
48
289
81
188
117
252
83
243
132
124
212
110
156
254
202
121
227
273
139
275
155
67
80
87
113
129
261
268
244
62
89
92
35
174
1
281
263
279
265
148
231
216
210
164
111
162
232
133
237
262
147
264
233
137
291
19
109
102
127
96
151
223
172
73
230
63
49
94
97
250
21
259
140
145
190
128
71
255
220
30
209
39
10
45
166
239
104
247
165
193
146
98
271
199
59
108
257
60
136
292
28
293
181
86
234
125
74
99
16
27
88
47
18
288
160
158
163
6
46
189
187
152
260
9
51
134
40
215
241
114
194
70
107
246
130
95
29
64
72
195
236
197
183
50
65
17
103
170
201
11
41
20
182
61
153
142
118
52
100
7
277
119
168
276
101
15
58
150
66
34
205
82
221
24
56
167
38
26
54
22
31
91
12
23
126
25
135
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.56
10 -0.68
11 -0.36
12 -0.53
13 -0.57
14 -0.53
15 0.28
16 0.28
17 0.28
18 0.56
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
27 0.08
28 -0.15
29 -0.15
3 -0.56
30 0.08
31 0.09
32 0.42
33 0.08
34 0.06
35 0.42
36 -0.14
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 0.08
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.15
72 0.15
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 11 30 31 32 34 35 rings
6 2 15 16 17 19 21 rings
6 27 28 29 30 31 33 rings
6 3 18 20 22 23 24 rings
6 36 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0006C03C00000002

> <PUBCHEM_MMFF94_ENERGY>
132.6286

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18272365344414428682
10190108 129 18272654601835658688
10985338 15 17686065294177174668
11135926 11 18199453537095121272
11399510 152 18270403922991938265
12342043 65 18187080641893431351
13673619 4 18186524301905111151
13782708 43 18186521012408977619
14017579 30 18267888111560297129
14950920 106 18272937163401288099
15324884 4 17896854712694545973
15392192 104 17901115432052656867
15776043 110 18059585667272370003
19246450 95 17630889296601742833
21796203 349 18130497566690458706
21814621 53 18409731755904715273
22033318 11 17203344290361907915
2303208 19 18186518804595145499
249057 25 16845564362314792349
2748736 6 13326575104000004283
394071 54 17846212259370222326
42626532 9 18261103037662794901
4408954 64 18125469460860566321
563151 74 18057604480420737001
6201320 77 18263088712786114767
6700243 42 17313096415443232277
86090 222 18114470023456089627

> <PUBCHEM_SHAPE_MULTIPOLES>
761.59
18.58
5.41
3.78
20.98
2.05
2.52
-19.18
-14.45
-9.18
-3.49
5.14
0.75
6.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1647.83

> <PUBCHEM_SHAPE_VOLUME>
411.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
442195
  -OEChem-09031415243D

 72 76  0     1  0  0  0  0  0999 V2000
    3.8360   -3.4145    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -2.5998   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -1.0649   -2.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1864   -2.0882   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    2.5423   -0.2047 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9340    0.1617    2.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    1.7852    0.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0006    3.1800   -0.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1551    1.2310    0.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7317    0.7652    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    3.5574    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    1.2928    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    2.9836   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    4.2656    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.1949    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.0440    0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7054    2.0521   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.6022   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.5657    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    5.6026   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.1651    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.0027    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.3478   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.1267    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -1.1598    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.1023    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -1.6954   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600   -0.5751   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646   -1.6212    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0805   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -1.5970   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -3.8541    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -3.2048   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.0930   -3.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.8802    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    3.1350   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.3582    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.5712   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.1838    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    3.7057    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    4.5047   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    2.0206    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.2039   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    3.9992   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    3.0028    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    4.0152    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    4.3594    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.8265    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    2.2004   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.3102   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.9809    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    6.0560    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    5.5172   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    6.3054    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.5136    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -1.9030    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -0.8684    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -0.0297   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -0.3515    3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -2.1089    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.1984   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275   -2.0301    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -3.3158    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -3.7124    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -4.9205    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -3.9030   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147   -3.7610   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -2.4459   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.4037    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    0.2285   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.0479   -4.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    0.9827   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 69  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 20  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 28  2  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442195

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 0.27
13 0.27
15 -0.14
16 0.41
17 0.14
18 -0.14
19 -0.14
2 -0.36
21 -0.15
22 0.27
23 -0.15
24 -0.14
25 0.14
26 0.08
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 0.28
33 0.28
34 0.28
4 -0.53
5 -0.81
51 0.36
55 0.15
58 0.15
6 -0.9
61 0.15
62 0.15
69 0.45
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 6 cation
1 6 donor
6 15 18 21 23 26 27 rings
6 19 24 28 29 30 31 rings
6 5 7 8 9 10 11 rings
6 5 9 13 15 17 18 rings
6 6 16 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0006BF5300000001

> <PUBCHEM_MMFF94_ENERGY>
117.5322

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.04

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14476695108518044467
10429389 16 17895462649295257309
10622 236 18272650121398037707
11135926 11 18121235413523727472
11475781 23 17386268965790428421
117089 54 18056774126495583350
11991303 11 17829334588106323853
12107183 9 18198639756740634233
12166972 35 17988641969292962009
12236239 1 17559969877656273769
12342043 65 17606701368273318947
13533116 47 18272374225499299401
1361 2 18339359789647133739
1361 87 18114198435757727546
13690498 29 18194703487795728332
13782708 43 17605849246672511555
13911987 19 17900842735926783036
14931854 50 17895482419172755666
15320294 125 16917071101142983423
15361156 5 18192736478478469924
15721738 15 17823122454604126435
16628084 112 17826795828990187705
17349148 13 17417258761591766469
17492 89 18339930290959728076
19301676 85 17330277169333142007
19304144 158 16953668473974731652
19315092 285 17775564264787166824
20775530 9 18339370647825176576
21033650 10 15936413342523105937
21458453 9 12319166399722512845
21703447 108 18411692193532159064
23536364 44 18187356602623036757
23559900 14 17749675215375733473
23569914 152 17758085148263048175
24771750 20 17249786806621065133
25269216 80 14996583836105332923
314194 84 18341056318882315216
34797466 226 17096091427623601413
3729539 64 18334289881961273995
3882209 13 17465071887761858506
4015057 19 18336548338957904905
437795 70 18263627512513263453
44880168 125 17626960672683884354
46194498 28 17315082296694223469
4756261 7 10661523982480188485
50009960 94 18044366125360610170
504843 32 16898486313101540056
513202 73 18270690757206657583
5309563 4 18410863139872753994
613672 6 18335134323712046808
70251023 43 18412262835386619112

> <PUBCHEM_SHAPE_MULTIPOLES>
666.26
16.71
5.52
2.2
6.62
5.91
0.26
-17.91
8.98
-6.02
-0.33
4.08
-1.66
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1427.052

> <PUBCHEM_SHAPE_VOLUME>
368.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441975
  -OEChem-09031415243D

 50 54  0     1  0  0  0  0  0999 V2000
   -4.7565   -1.0400    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.6341   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.9995    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.9646    0.0405 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1838    1.0330   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.4829    0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2196   -0.0655   -0.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2296   -0.6166   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7787    0.3994    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.4489   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -1.9493    0.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6527   -0.2208   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.9373   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -1.0960    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.5524    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    0.8080    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.3406    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -2.1811   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    0.2931    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.9912   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    2.2685    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.6545    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    2.0235   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    0.3693    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    1.6871    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    4.0437   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -1.4186    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -0.1070   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.6705   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    0.5279    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.3723   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -3.4390    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -2.5514   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.9020    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -3.0013   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -3.9392    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -3.1427   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.7920    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    1.8699   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5130   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -1.2622   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -2.9440   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.8762    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -1.6774    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    3.0501   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    0.1320    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    2.4666    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    4.5332   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    4.2016   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    4.4670   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.27
11 0.28
12 -0.33
13 0.27
14 -0.18
15 0.18
16 -0.12
19 -0.07
2 -0.43
20 -0.15
21 0.71
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
39 0.27
4 -0.81
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.03
7 0.14
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
5 5 12 14 17 20 rings
6 1 6 7 11 16 19 rings
6 17 20 22 23 24 25 rings
6 4 6 7 8 9 10 rings
6 4 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BE7700000001

> <PUBCHEM_MMFF94_ENERGY>
60.6079

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.964

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17619909895225463479
10670039 82 18335153020200844452
10675989 125 16896228422918876949
1100329 8 17832709341589529767
11595378 159 18041264530804483408
12107183 9 17976251344915577378
12166972 35 17679014044471570527
12390115 104 18270977777350319320
12403259 118 18411125927694510834
12403260 363 18337949094996076854
12422481 6 18045483250284464874
12596602 18 17313100916563729144
12925494 130 18341609257494706745
13140716 1 17977109285854705107
13785724 45 17835237849652711626
14466204 15 18410568471194438144
14787075 74 18200312246389705610
14790565 3 18337677511825096396
15196674 1 18411700985081942786
17349148 13 17676492777829231654
17844677 252 18412833469247334302
20715895 44 17979069379995451113
21033648 29 17988629805792872376
21236236 1 18411979174028643053
21279426 13 18269841913705016734
21756936 100 18201711890901494102
21859007 373 17026836231269988933
22393880 68 18340215068402585110
23402539 116 18340482374218876143
23559900 14 17984704407458626614
245318 6 17317340736891670804
283562 15 18411132563488054891
3117164 225 17899963938251490410
3459 39 18057863867108566736
350125 39 18411701027741465496
392239 28 18270971235936033241
4214541 1 18410575076331912576
469060 322 18264789790528872009
474144 1 17533518947437915364
5104073 3 18262805055570340626
636775 72 18055067934011038968
6371009 1 18338221778280552404
7808743 9 18412823573125609608
79837 15 18261116330612898394
9709674 26 18410582764118157207
9981440 41 18407763650785552515

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
12.37
3.86
0.86
10.6
2.15
-0.04
3.41
2.12
-3.38
-0.7
-0.66
0.14
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121

> <PUBCHEM_SHAPE_VOLUME>
269.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441749
  -OEChem-09031415243D

 59 64  0     1  0  0  0  0  0999 V2000
    0.9995   -2.8101    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    2.2016    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -2.8625   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3338   -1.2876 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6487   -0.3771    0.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3990    0.5555   -0.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0517    0.9514   -1.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9370   -0.3474    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.3414   -0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2579    1.0361    1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6210    1.9577   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.9899    0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3427   -1.5140    1.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3367   -0.2548   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.7328   -0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6269   -1.7527    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.4326   -0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0975    0.6747   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.0728    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.4663    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -1.7630    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7214    1.0829   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    2.3399    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.3273   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    1.7318   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.5984   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.3171   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    0.1182    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.2086   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.3612    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    2.5752   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.6758    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -1.4538    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -1.1897   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    0.2997   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    2.5645   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -2.4110    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.2229    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.7520   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.6025   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.3306   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.2009    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.0909    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.8741    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -2.1445    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.9108    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    2.2944    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    3.1635    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    2.6038    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.1216   -3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.6200   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.4653    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.9209    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139    2.8157   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    1.1950   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -2.9153   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.2450   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.4941   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.7682   -4.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 52  1  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  1  0  0  0  0
  3 56  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
13 0.28
15 0.42
17 0.14
18 0.27
2 -0.68
21 0.28
22 -0.28
24 0.27
25 -0.3
3 -0.68
4 -0.81
52 0.4
53 0.4
54 0.15
55 0.15
56 0.4
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
6 5 10 12 13 19 20 rings
7 5 6 7 8 9 10 11 rings
8 4 5 7 9 10 11 12 18 rings
8 6 8 14 15 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BD9500000001

> <PUBCHEM_MMFF94_ENERGY>
159.6589

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.238

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18410849992714201336
10863032 1 18337093648852861456
10948715 1 18268981163176866168
11578080 2 14619945968621834770
11640471 11 16444764967545330534
12035759 4 17532389594714515030
12633257 1 18117250624159089632
12644460 14 15936705765276398204
13134695 92 14057260018571811478
13140716 1 18115292410940232443
13224815 77 18342735256121486313
14022347 108 18271255906447571973
14115302 16 18114180774545627307
14178342 30 18187637037942933097
14181834 199 17240474810974872330
14223421 5 18337377297135868753
14713325 29 15940112194265316362
14787075 74 17763735890241153121
14955137 171 17188426971395124123
15238133 3 18265333893738900073
16752209 62 18115035228419970415
16945 1 18260545623752704873
17349148 13 17168413960824135754
17980427 23 17168413987084803188
18915476 22 17346329231828825460
18981168 100 16487255439275619657
20905425 154 16748195168121710568
21756936 100 17836343206641066728
22149856 69 18041287570227591737
23419403 2 17553245307543293886
23526113 38 17630342851922829646
23557571 272 18271810189240983211
23559900 14 18201726124017113228
296302 2 18114169861065610657
350125 39 17899970539378931325
4340502 62 18335412436278152673
474 4 16443353078197507014
5104073 3 18260815017091849561
633830 44 18341040900092361804
70251023 43 16055764131564402655
9709674 26 17988925578504681989

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
7.27
2.49
2.12
3.7
0.66
-1.68
-1.29
-1.01
1.11
0.9
-3.16
0.32
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.413

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441728
  -OEChem-09031415243D

 77 83  0     1  0  0  0  0  0999 V2000
   -0.2329    0.2633   -2.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    1.4985   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.7830    2.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.6317   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -2.6780    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.9176    0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -2.1471   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    3.7734   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.5421   -1.1886 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8161   -0.4258    0.8489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0853    0.2530   -1.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5502    0.0020    1.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5431   -1.0134   -0.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6784    0.8158    0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    0.4259   -0.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5873    0.8273    0.7336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8896    1.4046   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801    0.3071   -0.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6014   -1.3514    1.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3855   -1.2182    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.0506    1.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9260    0.4654    1.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4896   -0.7671   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.5806   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.6937    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8190   -0.5090    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -0.8035    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.4948   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.2160   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -2.3036   -2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -3.0581   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    3.6192   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -3.5446    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.3399    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -2.8574   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    4.5060    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -1.8426   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.5191    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    1.9009    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.6524   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.4253    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -2.1837    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -1.2157    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.4874    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    0.8672    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.3716   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -0.3380   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.0371   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -1.0984   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -2.5866    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.0273    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -1.4556    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.4551    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.1293    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.0251    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    2.1949    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.1357   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.0318   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.8037   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1441   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -1.6694   -3.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -3.0450   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -3.7818   -3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -3.6191   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.3979   -3.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -3.4779    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -4.5696    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -3.3732    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    2.7852    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    2.7505    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659    2.6133    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -3.3875   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -3.6055   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.1872   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    3.9265    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    4.9517    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    5.3096    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 55  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  1  0  0  0  0
  6 34  1  0  0  0  0
  7 25  1  0  0  0  0
  7 35  1  0  0  0  0
  8 32  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 36  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441728

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
11 0.28
12 0.28
13 0.27
15 0.28
17 0.28
19 0.28
2 -0.56
22 0.28
24 0.27
25 0.28
29 0.56
3 -0.68
30 0.27
32 0.66
33 0.28
34 0.28
35 0.28
36 0.06
4 -0.43
5 -0.56
55 0.4
6 -0.56
7 -0.56
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
5 1 2 11 15 29 rings
6 10 14 18 19 26 27 rings
8 10 11 12 13 14 15 16 17 rings
8 12 15 16 20 21 22 23 25 rings
8 9 10 11 13 14 17 18 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BD8000000001

> <PUBCHEM_MMFF94_ENERGY>
206.5834

> <PUBCHEM_FEATURE_SELFOVERLAP>
72.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17846234214894626415
11578080 2 18128841680050057733
12156800 1 17041775183601581979
12553582 1 16950862352653834655
12633257 1 18261386720035813945
12788726 201 17687486575704843474
13140716 1 16589981608020616569
13224815 77 17530689779333375530
16945 1 17313109656737643508
17980427 23 18270384096636941825
20600515 1 17679050246634448028
21033648 29 17629766673818608385
23419403 2 17900509532036294533
23559900 14 17845380942131664551
3493558 16 14867066090131777246
35225 105 17467083950715883804
463206 1 18113893853556615755
469060 322 16699450270462818383
57527306 92 17916886719156895096
70251023 43 18268716176505920451

> <PUBCHEM_SHAPE_MULTIPOLES>
688.93
6.33
4.18
2.79
3.29
2.48
0.51
-2.22
-0.21
-1.15
0.19
-0.86
-1.69
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1523.815

> <PUBCHEM_SHAPE_VOLUME>
362.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441727
  -OEChem-09031415243D

 74 79  0     1  0  0  0  0  0999 V2000
   -0.0964    0.1249    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -1.7113    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -2.6428    0.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.4267   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -1.4850   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    1.5853    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -0.6016    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    1.6959    0.6181 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4534    0.2204   -1.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4391   -0.8891   -0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2591    0.9858    0.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9287   -0.3523   -1.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1906   -0.2116    1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7879   -1.1640   -0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6644   -0.6257    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8429   -1.3252    0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8438   -0.2261   -0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568    1.0232   -2.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9122    0.7429   -2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.5043   -1.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2032   -1.0047   -1.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6973    0.4872    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.8563    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4270   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    1.2619   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    0.5132   -2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.2742    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.6694    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -3.5781    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    3.5744    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -2.8988   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    2.3829    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.4914    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -1.6763   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.7375    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0131   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -2.2209   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -1.3777    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    0.9144   -3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.7661   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    0.6037   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    0.8064   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -1.5010   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    0.0107    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    1.1991    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.3975    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    1.4747    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.4347   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -0.1302   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    2.2126   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.4805   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.1637   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.7625    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -2.0460   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.1266    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -2.4478    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    3.3080    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.2088    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.8521   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -3.5334   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -3.4986    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -4.5758    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    4.4257    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    3.9790    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    3.0663    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.2327    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -3.3965   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -3.2003    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065    2.8212    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    1.7896    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    3.2068    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -2.2505    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -0.9108    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.9672    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 55  1  0  0  0  0
  2 15  1  0  0  0  0
  2 56  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 25  1  0  0  0  0
  6 32  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441727

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
11 0.27
13 0.28
15 0.28
16 0.28
18 0.28
2 -0.68
21 0.28
23 0.27
25 0.28
27 0.28
28 0.27
29 0.28
3 -0.56
31 0.28
32 0.28
33 0.28
4 -0.68
5 -0.56
55 0.4
56 0.4
59 0.4
6 -0.56
7 -0.56
8 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
6 9 10 17 18 24 26 rings
8 12 14 15 19 20 21 22 25 rings
8 8 9 10 11 13 16 17 23 rings
8 9 10 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BD7F00000001

> <PUBCHEM_MMFF94_ENERGY>
192.9468

> <PUBCHEM_FEATURE_SELFOVERLAP>
77.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 16734128747360507246
10863032 1 18341613694369041431
10948715 1 18130500924906465313
11578080 2 18117856601454207624
12035758 1 17531254902898646266
12107698 1 17917422168470837341
12156800 1 16401145811725055031
12293681 4 18130510734495998081
12422481 6 17754718447916607946
13140716 1 18342737442196971945
13224815 77 15647053815300603741
13583140 156 18343576335546291071
14955137 171 17168155485534737452
15219462 58 18123485026639390176
15238133 3 18270412567880538637
15295992 7 18411143553918865233
16945 1 18195223564778828551
17349148 13 17967810569752357918
1813 80 17561090211269494628
18769570 83 17988079959362885576
18981168 100 18045513168182895917
20600515 1 18413113840486203788
22149856 69 18188779487403908923
23419403 2 18194936691661736660
23559900 14 18041549355771093727
3286 77 18339357573438487302
34934 24 17916303840295977546
3493558 16 15697443213620751320
350125 39 18335985375766445651

> <PUBCHEM_SHAPE_MULTIPOLES>
633.06
8.41
3.17
2.28
1.4
0.34
-0.95
-1.13
1.41
-0.07
1.69
0.5
0.89
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1381.526

> <PUBCHEM_SHAPE_VOLUME>
339.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441724
  -OEChem-09031415243D

 75 81  0     1  0  0  0  0  0999 V2000
    0.3554    1.0782    2.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.1916    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.8141   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -2.9795   -1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    1.3553   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -1.2572    0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    1.9995   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.1730    1.5002 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7018   -0.5479   -0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.7054    1.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3635   -0.7273    0.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6344    0.7154   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178   -0.2072   -1.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5883    0.8993    0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5443    0.9248   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9119    1.6308    0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0019    0.2823   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4262   -1.7516   -1.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6043   -1.3857   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.8811   -1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8947    0.6031   -1.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6732   -0.0659    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.3084    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.1405    0.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6775   -0.7441   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -2.0153   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.4783    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    2.1697    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.5628    2.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -2.2972    3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -4.0288   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    2.7414   -1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -1.6300    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    3.1142   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.4883    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.1981   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.1041   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    1.8942   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    2.0027    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.5370   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.2897   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.6561   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -1.3612   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.7451   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.5675    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -0.5508    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.5000    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.8755    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -2.1113    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -0.9984   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -0.3184   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -2.6186   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -2.6171   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    2.2630    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.1446    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    3.1162    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.0418    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    3.2702   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.7035    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -2.2444    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -1.6286    3.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1042    2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.7517    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -4.4566   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -3.7149   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -4.8275   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.2433   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.8911   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    3.2029   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.4706    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.7902    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -1.9551    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    3.4653   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    2.8184   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    3.9279   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 58  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 24  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441724

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.27
14 0.28
16 0.28
18 0.28
2 -0.56
21 0.28
23 0.27
24 0.28
27 0.28
28 0.56
29 0.27
3 -0.68
31 0.28
32 0.28
33 0.28
34 0.28
4 -0.56
5 -0.56
58 0.4
6 -0.56
7 -0.56
8 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 1 2 10 14 28 rings
6 9 12 17 18 25 26 rings
8 13 14 15 19 20 21 22 24 rings
8 8 9 10 11 12 16 17 23 rings
8 9 10 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BD7C00000001

> <PUBCHEM_MMFF94_ENERGY>
193.0333

> <PUBCHEM_FEATURE_SELFOVERLAP>
72.684

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17895768300732501819
10863032 1 17749685076789086336
10906281 52 17418093213354941632
10930396 42 17554001561237656522
10948715 1 18186246129711025469
11007060 377 17622162795463101008
11578080 2 18270384101243710056
12035758 1 18131343077756453225
12156800 1 16543196280172704839
12173636 292 17458350753647906125
12553582 1 17488763232239731952
12633257 1 17846504789070636819
13140716 1 17702376432751301186
13224815 77 15841561790030170214
133893 2 17842284949416249936
13583140 156 18116448101077765040
14223421 5 17270878686377815686
14955137 171 11099296585387978813
15219462 58 17753036482424812848
15664445 248 17115771775523221527
16945 1 17703803517086742993
17349148 13 16630526249708174778
20600515 1 17489584554577578864
20691752 17 17621876912926453759
20715895 44 18124029036103976085
20905425 154 17125632131044317462
229495 10 17977133414774823368
23419403 2 16471520668385167722
23559900 14 17917439670737129270
27425 322 17894907451774019013
3380486 77 18058732390699275614
469060 322 17472992069089392851
57527585 103 16967507661719213539

> <PUBCHEM_SHAPE_MULTIPOLES>
653.64
7.6
3.48
2.74
1.44
0.36
-1.87
-2.36
1.21
-1.77
1.02
-0.41
1.47
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1442.452

> <PUBCHEM_SHAPE_VOLUME>
345.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441720
  -OEChem-09031415243D

 71 76  0     1  0  0  0  0  0999 V2000
    1.5026    0.6830    2.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -1.1087   -2.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    1.2399    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -1.7974   -0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.8584    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    1.1402   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.5857    0.0503 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9063    0.4106   -0.8890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8172    1.2412    0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    1.0369   -1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8065   -0.8770   -0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3175   -0.2545    1.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3944    1.2563    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1807    0.1390    1.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1785    1.0270    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.6430    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5327    0.2601   -2.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4623    0.2105   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -0.0035   -1.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8197    1.2592   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1130   -1.0815    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.8061    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.6146   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2797   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8534    1.0018   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    1.4791    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -2.8883    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -3.6876    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.1787    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -3.0378    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    1.5627    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.1657    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.3058   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.0218   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.5677   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.9164    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    2.2433    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    1.9199    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.8941    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.6860   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.8043   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.7354   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.0803   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.1516   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.9996    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.9764    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -0.7876    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.2929    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    1.2999   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.3781   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.0351   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    2.0838   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.7843   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    2.5024    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    1.5394    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.5863    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -2.7980    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -3.4640    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.5325   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -3.3094    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -3.7041   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -4.7260    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.9111    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -3.7218    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.5011    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    1.5878    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    1.0353    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849    2.5801    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668    0.2880    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    2.0835    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    1.1127    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 56  1  0  0  0  0
  2 17  1  0  0  0  0
  2 59  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441720

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.27
14 0.28
17 0.28
2 -0.68
20 0.28
22 0.27
24 0.28
26 0.28
27 0.27
29 0.66
3 -0.43
30 0.28
31 0.28
32 0.06
4 -0.56
5 -0.56
56 0.4
59 0.4
6 -0.57
7 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
6 8 9 16 17 23 25 rings
8 10 13 14 18 19 20 21 24 rings
8 7 8 9 11 12 15 16 22 rings
8 8 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BD7800000001

> <PUBCHEM_MMFF94_ENERGY>
157.6415

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.317

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411139147356038238
10906281 52 17203344285761095841
11578080 2 18341058530732535296
12011746 2 14405189451937099564
12236239 1 17561079207442164180
12403814 3 17240761800700049661
12633257 1 18187087303308930677
12788726 201 17274270434978762625
13224815 77 16732978730441846076
13533116 47 18269843025489551386
13583140 156 17988080105343846104
15219462 58 18130775776953701488
15238133 3 16845284991349602664
15788980 27 16588014715495410184
16945 1 17970606537732571353
17980427 23 17459758214700013292
1813 80 17841434731414213830
21033648 29 18188756272008577261
21756936 100 18272083907644212929
22182313 1 17313373470882712366
23402539 116 16370995347861340156
23557571 272 18041833034065994570
23559900 14 18411136918843070130
296302 2 17561365080048589476
32027 91 18046330956353988874
34934 24 17703790331843287920
3633792 109 18263344925018119093
4340502 62 18411710876132883553
5104073 3 18410578379040561603

> <PUBCHEM_SHAPE_MULTIPOLES>
618.35
10.94
2.59
2.12
2.62
3.25
0.68
-3.38
-3.99
-0.54
-0.26
-1.09
-0.69
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1351.304

> <PUBCHEM_SHAPE_VOLUME>
330.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441594
  -OEChem-09031415243D

 40 44  0     1  0  0  0  0  0999 V2000
   -0.9472   -2.2094   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.2537    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.7506    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -0.0992   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.9565   -1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.1580   -0.6841 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5928    0.6845   -0.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8021    0.0328    0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2561   -1.4269    0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0637    0.3791   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -1.5417    1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8049    1.4515   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.4102   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.0242    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -0.5998    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.1121   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.9311    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.9795    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -2.1738   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.1953   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.8703    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.1856   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.1306    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.2566   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.5620    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.8839    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -2.5650    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    1.0606   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163    1.9509   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    2.1839   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    3.4559   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -0.7076    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    4.0018    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.8066    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    2.6708    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.8178    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -1.9126    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -2.0191   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    0.9197    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    1.8327   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.28
11 0.42
12 0.14
13 0.27
14 -0.14
15 -0.29
16 0.09
17 0.27
18 -0.15
19 0.63
2 -0.68
20 -0.15
21 0.08
22 0.08
23 0.56
3 -0.36
32 0.15
36 0.15
37 0.4
38 0.15
4 -0.36
5 -0.57
6 -0.81
7 0.41
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 3 4 21 22 23 rings
5 6 7 10 12 13 rings
6 1 8 9 14 16 19 rings
6 14 16 18 20 21 22 rings
6 7 8 9 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BCFA00000001

> <PUBCHEM_MMFF94_ENERGY>
67.4354

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.162

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188762851666184461
10646746 165 18259983752115467836
10759866 29 18186801370809742224
10863032 1 17895186654269534962
10871710 139 17112413875533791756
10906281 52 18260841405909063469
1100329 8 13944119631712363168
11640471 11 16009316392309515213
12035758 1 18115322167406952513
12077114 3 18334570252703562806
12236239 1 15430035482706302539
12403259 415 18413392038307817872
12403260 363 18197201577802636718
12403814 3 18339363101071953322
12730499 353 18340485539762604557
13140716 1 18050012382611214464
13402501 40 18410290315889940661
13464514 151 17979919306762332100
13544592 271 18408601448891797805
13583140 156 18114454639410015200
13911987 19 18131070471956228548
14289901 80 17530973500894272506
15309172 13 18131359643134454002
16945 1 17822007631823309403
17349148 13 17274818013940484714
17357779 13 18265600169358730207
17492 54 18122873608686935207
17980427 23 17894632590698408309
18186145 218 17917998282593985822
18219364 16 18272938236367794850
18915476 22 18129949957790682223
19049666 15 18265623073754850090
200 152 17275382101268753928
20510252 161 18334575737514041105
20600515 1 17532394113241838107
20645477 56 18271239556002701512
21033648 29 18271514377874929232
22182313 1 18340216215053176062
22907989 373 18336554905398833404
23114952 82 18055072056033910943
23227448 37 18125996307445841876
23402539 116 18187919616800241183
23493267 7 18113893845018557841
23557571 272 18187662292350815239
23558518 356 18193001417725907729
23559900 14 18261671464041656322
238 59 17986369149218474349
25 1 18198337360228747948
2748010 2 18340774753879927430
3380486 145 18338810017370677979
3524813 1 18341325677830266848
4028521 119 18336255761000487189
4371632 12 14041202948523569904
5262128 65 17339558190122178631
633830 44 17131291107112902462
81228 2 17897754018842781915
9709674 26 18339643326234286342
9925002 15 17691970783412617334
9981440 41 18337939096043355755

> <PUBCHEM_SHAPE_MULTIPOLES>
439
7.69
2.88
1.41
6.65
0.17
0.2
3.1
0.24
-1.42
-0.62
-1.01
-0.39
2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.27

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441397
  -OEChem-09031415243D

 59 61  0     1  0  0  0  0  0999 V2000
    1.5499    0.9036   -1.3263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.2354    2.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.5782   -0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    2.7721   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.9503    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -0.1757   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -1.9962    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -0.7977    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8697    0.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.9305    1.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.1140    1.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.2282   -0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2587    0.7343   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.9625   -0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7145    2.0231    1.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2603    1.6647    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.6761   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.7737   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.5686   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.9884    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.2779    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6484    0.9765   -0.5438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6945   -1.2780    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    1.7233   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -2.2042    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -1.2425   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -3.1254   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -2.1636   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.9718    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -3.1051   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -2.9388    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -4.0441    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    3.2508   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.0301    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    2.9472    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.8156   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.4458   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.8669   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    1.6892   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.6292   -3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.8009   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.0866    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.7281    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.6066    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.7545    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.7050    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    2.7188   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.1591   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    1.8428   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.2279    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.5107   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -3.8576   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -2.1452   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -3.8214   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702   -3.3523    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -2.4610    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -4.8115    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968   -4.5126    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -3.6509    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 42  1  0  0  0  0
 11 21  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441397

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
11
17
21
96
92
73
80
51
59
6
85
108
71
24
22
68
15
70
39
81
102
113
121
43
99
42
45
40
112
57
118
26
98
7
27
115
5
123
114
104
19
105
103
48
122
52
30
35
76
109
82
47
119
125
127
41
79
62
64
54
126
66
38
117
37
100
86
12
77
89
124
55
18
69
97
13
84
25
61
106
28
4
33
63
32
101
120
20
46
78
88
50
94
34
10
110
16
60
75
90
1
2
53
58
36
29
93
74
56
44
95
3
65
49
83
111
23
67
91
9
107
72
116
8
31
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.45
10 -0.65
11 -0.99
12 0.44
13 0.23
14 0.36
15 0.28
16 0.58
19 0.66
2 -0.57
20 0.57
21 0.47
22 0.56
23 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.87
3 -0.43
30 -0.15
31 0.28
4 -0.57
42 0.37
45 0.36
46 0.36
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.43
7 -0.43
8 -0.57
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
3 13 17 18 hydrophobe
6 23 25 26 27 28 30 rings
7 1 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006BC350000000E

> <PUBCHEM_MMFF94_ENERGY>
78.3572

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18041282144918771567
10692045 39 14117525303120538852
10864689 126 18193274092241009807
10981352 41 18340488984432559411
11135609 12 18188208814597654871
11796584 16 18188480294626435049
12422481 6 17703791418585928839
12623949 98 18263367047851412837
12788726 201 16154842206828622324
13075007 39 18272937124050412542
13383661 66 18339094747342444467
13533116 47 17203032003553611176
13782708 43 18409728447893666671
14211702 104 18334296491720451755
14739800 52 11311788228600280879
15347590 135 15475302552557996219
15399243 27 17179414785716060163
15537594 2 17346301697321193268
16989378 47 17023193789817978471
20587220 46 17614584943917655787
20775438 99 16733271261096997650
21623969 137 18342168973510820330
23559900 14 18334289830310806005
25122255 55 18260267473623870459
25269216 80 17313116254287626963
2838139 119 9079114423574288699
3089732 80 18411140229593306067
3459 39 13038908789949862819
3680242 22 16917345935409520836
4144715 1 18410008815170560201
437795 51 18272653476690564612
4435113 14 18341065042167303695
46194498 28 18334288752727825260
484989 97 18339653261164224150
7918774 8 18411142415630913371
86090 222 18409450293169821906

> <PUBCHEM_SHAPE_MULTIPOLES>
606.37
16.18
3.96
2.39
10.18
3.48
-0.39
15.26
3.02
2.41
0.14
-0.66
-0.41
5.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1257.083

> <PUBCHEM_SHAPE_VOLUME>
348.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441328
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.3363   -2.4298   -0.6231 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.6222    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.5501    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.4248    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.5899   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.4426   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.0453    0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.3995   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -1.3237    0.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4385   -0.9312    0.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9164    0.5226    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.4879   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.3735   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.8877   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.0377   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.9431   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.2667    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.9538    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -1.5564    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.0848    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -2.2910   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -2.3496    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.3210   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.9171   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.1252   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.3018   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    3.3959    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -2.0357    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.5972    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.7220    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
23
21
10
7
16
15
9
28
5
13
14
26
20
8
11
24
27
2
6
22
17
25
19
29
18
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.45
10 0.26
11 0.58
12 0.12
13 -0.28
14 0.37
15 0.42
16 0.71
17 0.66
18 0.06
2 -0.57
23 0.36
24 0.36
27 0.5
3 -0.43
4 -0.65
5 -0.57
6 -0.57
7 -0.39
8 -0.93
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 4 5 16 anion
4 7 9 10 11 rings
6 1 7 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BBF000000001

> <PUBCHEM_MMFF94_ENERGY>
51.9007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.985

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335423477947876723
11132069 177 18343024354644035234
11578080 2 17751895112425890244
11680986 33 17978508959845819083
12119455 92 17131829829161205518
12236239 1 18113059342254150598
12382932 28 18340215089534419507
13132413 78 18410017675233404468
13140716 1 18339085993992456848
13214271 11 18272930496847121053
13862211 1 18340483460719416991
14420673 8 17832701267610936370
14614273 12 18191871110881718301
15209294 21 17631469903166004107
15375462 189 18187644725971563218
16945 1 18267882725359589631
17804303 29 18271530900217893073
17846911 113 18342456993838276808
200 152 17675919898343996954
20510252 161 18271248214313690568
20600515 1 18411708698595208892
21029758 11 18343581875964516265
21029758 27 18261965153409309295
21267235 1 18337685194825581438
21339142 126 18336819823476837294
22182313 1 18126588755308576639
2297311 6 18271257053857552174
23366157 5 17901662997043378884
23402539 116 18341886398938339199
23419403 2 16338022157763977127
23463225 33 18335145310159268102
23557571 272 18130240297700951422
23559900 14 18058163002389560712
2748010 2 18125181367487380327
34934 24 18337390418798846091
5104073 3 18408042909985847808
81228 2 18121242911982329152
90316 7 18334010562757218484

> <PUBCHEM_SHAPE_MULTIPOLES>
334.97
7.89
2.49
0.97
8.4
0.8
0.03
-2.07
1.5
-1.42
-0.33
0.31
0.05
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.224

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441306
  -OEChem-09031415243D

 74 76  0     1  0  0  0  0  0999 V2000
   -0.7117   -0.1238    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.2952    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.5968    1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -2.3729    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.1520   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    1.6527    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.3652    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -3.7887    0.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -3.3443   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    0.0748   -1.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.5585    1.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    0.4966   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -1.3953    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2808   -2.4239   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9919   -1.2326    1.5808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1930   -1.0185    0.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2772   -2.0430   -0.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9301   -2.1678   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    0.0316    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0114    1.2500   -0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052    0.9262   -0.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5269    1.6708    0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0141    0.7039    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    1.2589    0.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7879   -4.7219   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    3.1106    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    2.6244    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2047    3.1424   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -6.1434   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733   -0.0023   -2.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.0874   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    2.8987   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    1.8818   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -1.7096    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.2821   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.3760    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.1029    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.6903   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.2247   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -2.9250   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -0.9427    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    2.0943   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.4441   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.8399    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -0.2909    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    1.0582    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.2542    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -3.9955   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    0.9578    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.2058    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -4.4590   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -4.7128   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    3.8071    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    3.4399    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    3.2250    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    0.1588   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    3.3322    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.6692   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    1.8544    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    2.6473   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    4.2161   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -6.4666    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -6.2302    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -6.8334   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.1637   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.8910   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -0.8574   -3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    3.4216   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    2.2595    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    3.4876    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    2.1830   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.5151   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.4079   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -0.0920   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 50  1  0  0  0  0
  5 21  1  0  0  0  0
  5 58  1  0  0  0  0
  6 22  1  0  0  0  0
  6 59  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 44  1  0  0  0  0
  9 17  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 56  1  0  0  0  0
 11 27  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 12 33  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441306

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
43
6
42
35
33
23
24
44
5
48
18
27
26
40
2
28
31
14
12
20
45
8
41
21
15
32
38
29
16
49
17
10
11
22
13
39
47
3
25
7
9
36
19
30
46
4
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.9
11 -0.99
12 -0.99
13 0.28
14 0.27
15 0.28
16 0.28
17 0.27
19 0.56
2 -0.56
20 0.27
21 0.28
22 0.28
23 0.28
24 0.56
25 0.27
27 0.27
28 0.14
3 -0.56
30 0.27
31 -0.06
32 -0.29
33 0.41
4 -0.68
44 0.36
47 0.36
48 0.36
5 -0.68
50 0.4
56 0.36
58 0.4
59 0.4
6 -0.68
68 0.15
69 0.36
7 -0.36
70 0.36
73 0.36
74 0.36
8 -0.9
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
6 13 14 15 16 17 18 rings
6 3 19 20 21 22 23 rings
6 7 24 27 28 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BBDA00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9308

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18195545718372021006
11513181 2 18199751345209505676
12788726 201 17254262939952916304
13583140 156 17531796957920887043
14114211 80 18339377317372057013
14713325 29 18124884718259415326
14790565 3 18339935809597759712
15439362 3 18341337704297682780
15664445 248 17836942104621065286
17138139 8 17626633310555775831
19311894 1 18267307715074619732
21033648 144 18113615656208643789
21307412 95 17985297182344680710
22393880 68 17703783730368193313
22907989 373 17761210316342878589
23558518 356 17974845387402665400
23559900 14 17978231552704304251
238 59 18335685148967769493
283562 15 17687458379498253330
38695281 34 18411428297423495532
474 4 18340202999428250217
508706 21 18198920286560282334
6287921 2 18198618844059208909

> <PUBCHEM_SHAPE_MULTIPOLES>
613.13
10.66
6.11
1.74
0.48
10.13
0.29
-11.42
3.78
0.03
0.39
-1.21
-0.05
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.417

> <PUBCHEM_SHAPE_VOLUME>
350.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441302
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
    5.8942   -0.0198   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.1213   -0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.4393   -0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6445   -0.4099    0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6622    0.7897    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0871    0.7019   -0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2529    0.9548   -0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8032   -0.5825    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5882   -1.7834   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    2.1123   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.7734   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.1573    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.5447   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    1.8148    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    1.0667    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.5989    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.2772   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.4438   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    1.2200   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.0773   -0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9702   -0.7461    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.3358   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.7532    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.6723   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.0048   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -2.0482    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.5914   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9532    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    2.2629   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.7396   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -2.7158   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    3.0883   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    2.1965    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -1.5225   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -2.5272   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.7439   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    2.0426    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    2.0197   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    1.0938    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.4941    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    0.1242    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.5981    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -1.6672    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -2.2208   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.4676   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    1.5391    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.0332   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -0.7994    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    0.0698    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -1.6696    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.8520   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.45
19 0.06
2 -0.57
20 0.28
51 0.4
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 6 8 14 17 19 rings
6 3 4 5 7 10 12 rings
6 3 5 6 8 9 11 rings
6 4 7 13 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006BBD600000001

> <PUBCHEM_MMFF94_ENERGY>
66.543

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749104513164273825
10498660 4 18335978671227434293
10967382 1 18411699897953745238
11132069 177 18412821417373845088
11471102 20 18411699911218474788
12011746 2 18408317783392017709
12236239 1 17894910715990815822
12403259 226 18341607179088574889
12403259 415 18131342012673349881
12788726 201 18266736870681697713
13140716 1 18124885804442516691
13221675 6 18408323314961663594
13288520 33 18272373065884509580
13862211 1 18411697682325841318
14790565 3 17548706179419755361
15099037 51 18410855451622655927
15196674 1 18411418384317099708
15309172 13 18343591745757359363
15375358 24 18411700976228095246
15536298 74 18343016722492600408
15788980 27 18409169904887641542
15848702 151 17775295923593509118
1601671 61 18410573951066344244
16752209 62 18410567358323044057
16945 1 18194126432578947153
17349148 13 17704353281764820431
17804303 29 18413108372539168141
1813 80 13830137195930637264
18186145 218 17821725018469249189
19862831 5 18334296456927936820
200 152 17988923370727746773
20645477 70 18337949098974799421
20871999 31 18409165493729407887
21029758 11 18343300357674454145
21267235 1 18411708702663329214
21279426 13 18194402195190944028
21452121 103 18200300139557575456
221357 26 18412258441819581085
221490 88 18264775534978346050
22393880 68 18335408067890081525
23175994 123 17060345127894230264
23402539 116 18342171151011636684
23493267 7 18040999535580000395
23557571 272 18273220776986803956
23559900 14 18272362100828176352
2748010 2 18409443696009863997
2871803 45 18260825994896303812
3004659 81 18261395486860708398
335352 9 18411700945947150716
34934 24 18409726253576562174
350125 39 18411984642239773337
3545911 37 18410857663483340511
4214541 1 18411982446883503917
4340502 62 16443355229955160289
474 4 17386294315088309996
4921388 177 16226342494235826857
5104073 3 18410855438690262480
633830 44 17677050247915878236
69090 78 18343018912772986191
7364860 26 18199464535967990696
9709674 26 18336826515215082939

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.66
2.1
1
2.72
0.44
0.45
-0.7
-1.76
-0.28
-0.1
-0.21
-0.23
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.766

> <PUBCHEM_SHAPE_VOLUME>
232.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441289
  -OEChem-09031415243D

101106  0     1  0  0  0  0  0999 V2000
    4.8638    1.7573    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -1.6541   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.6704   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -2.7582    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -0.8568    0.0921 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.1588   -0.0929 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.5230   -0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8076   -1.0820    0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2726    0.0426   -0.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6350    0.6869    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6941   -0.4518    0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0619   -1.7325   -0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5207   -0.4466   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9722    0.9560   -0.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3558   -1.4356   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.3573    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    1.8131    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -2.3248   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    0.6486    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -2.8321   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    0.1176   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4480   -2.2989   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    0.4031    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -1.2214    0.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6964   -0.7374    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    0.1532   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -2.3046   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -0.8065    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    0.8934   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    2.5499   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2048   -0.5013    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -2.3248   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.9866    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4602   -1.6294   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.9897   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    3.6419   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    3.3701   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.1109    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -2.4187    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665    3.8291    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7839   -2.7964   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.1910   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3770    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.2864   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.4412   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.4678   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.4374   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.0931   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.0917    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    2.1665    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.2611    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.6898    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    2.1413   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -2.0967   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -3.1295   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.3142   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.2435    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -3.2239    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -3.6778   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.0394   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -2.9731   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -2.9367    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    0.6290    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.0930    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -0.6419    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.1531    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -1.4781    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.1667    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -1.1154    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    0.9545    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.5523   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -2.8980   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -2.7532    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    0.2025    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -1.1611    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.5751    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313    0.8153   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.0082   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    2.5434   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    2.7909    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    0.2440    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -0.8961    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -3.3589   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -1.8386   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258    0.1268    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391    1.8606    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    0.9279    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -2.3572   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.2379   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9108    1.9681    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2498    1.7984   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.6013   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    3.7643    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    3.4441   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6251    4.1365   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    3.5391    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    4.9078    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    3.5967    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4291   -1.9220   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -3.5626    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5315   -3.2148   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 24  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 44  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 31  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 32  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 35  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 36  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 34  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 37  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
441289

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
13 0.5
14 0.28
2 -0.43
21 0.5
24 0.28
26 0.5
27 0.5
28 0.5
29 0.5
3 -0.57
30 0.5
33 0.5
38 0.66
39 0.66
4 -0.57
40 0.06
41 0.06
5 -1.01
6 -1.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
5 7 10 13 14 15 rings
6 11 12 19 21 22 24 rings
6 5 26 27 31 32 34 rings
6 6 29 30 35 36 37 rings
6 7 8 9 10 16 17 rings
6 8 9 11 12 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BBC900000001

> <PUBCHEM_MMFF94_ENERGY>
203.3722

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339358690572907486
100830 39 18410012109662806781
10580692 12 18340486768038952394
10677351 14 18409451409786906685
11007060 377 18260550069544919483
11135926 11 16200435749870774303
11297010 23 18198050379641963575
12758862 56 18338792313800716890
13383665 225 17968107464701444612
13782708 43 18409736170260994467
13811026 1 18342453759532743520
14117953 113 18341612560403087500
14118638 360 18336264664573238585
14294032 229 17751357283319581829
15064981 113 17060342885721439740
15064986 266 18335708277767364163
15183329 4 18410854330609850337
15276724 80 18127968814252452791
15361156 5 18040726861044468388
15439362 3 17978791204418345165
1577012 14 17822006471744718610
16758388 162 18189324689280611304
18608769 82 18412545440641192315
19611394 137 18043260239663198467
21133410 127 17976808002621785404
21267235 1 18341619230751087206
21792961 116 18131351873950020147
21927370 108 18189349021589564067
22311459 1 18267303132222896756
23559900 14 18272929432296611922
23569943 247 16444447006405145154
23576562 1 18260555532174101460
249057 3 18410857634136156660
2747138 104 17969517072861872763
2838139 119 18410570661369250717
3004659 81 18408884045129077978
335352 9 18413108330111345284
3383291 50 18411419548301892354
3633792 109 18201156551403579776
4073 2 18113903805612128722
4098825 35 18409730676960373560
4144715 1 18189058753521983690
484989 97 18342459240106542992
5104073 3 18336546104968249744
58083652 198 15841259407321657019
6086070 43 18411697664665872817
6371380 46 18259989249816096770
6691757 9 15697993037653332735
9831232 110 18271533009712169350
99344 41 18337951195156645422
9962374 69 18271521009626356262

> <PUBCHEM_SHAPE_MULTIPOLES>
810.32
24.81
4.28
1.21
3.17
2.63
0.39
-0.75
-4
-2.84
-0.43
-0.05
-0.06
3.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1702.78

> <PUBCHEM_SHAPE_VOLUME>
451

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441140
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
    2.4502   -2.9483   -0.5177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.3861   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.4171    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    1.9529    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.1201   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    2.7567    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.9787    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.4149   -0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3264   -1.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528    0.4762   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.8817    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.8312    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.2220   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.6211    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7114   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.0349   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.6786    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.4502    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.2854   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.8838    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.4741    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.6661    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6984   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.9098   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.3541   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.3867   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.5395   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.2595   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3783   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.1976   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -1.0120    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.4968    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.9931    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -0.8557    3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.4085    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.4621   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.7052   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.6918    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    0.1337   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.4087   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.4160   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
8
3
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.06
11 0.42
12 -0.06
14 0.09
15 0.08
16 0.49
17 -0.14
18 0.08
19 0.18
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.36
7 -0.36
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 8 11 14 15 rings
6 14 15 18 19 20 21 rings
6 8 9 10 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006BB3400000002

> <PUBCHEM_MMFF94_ENERGY>
85.3014

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17544219502026340880
10366900 7 18040996245572020451
10369192 42 17393334625475431372
10863032 1 18199462345935206495
11471102 20 18341326768851881284
11578080 2 17605860202632994389
11582403 64 16602868146455037597
11640471 11 17345756433283389545
12011746 2 18410296886936585702
12236239 1 17131828776952227111
12553582 1 18272077263387860662
12596599 1 17631745970552184990
12788726 201 18116708504892323736
13009979 54 17060338573478867295
13140716 1 18198047287112671706
13583140 156 17844803896696626835
13911987 19 18336564776098667566
16945 1 18342454863539811630
17349148 13 16702303472723641645
17357779 13 18342167826670344580
1813 80 17988658358888306812
18186145 218 18041262336397759661
192875 21 17346601897727333505
19930381 70 18268425725005714039
200 152 17846775191705671211
20600515 1 16588309414201698183
20645477 70 18411415154849852648
21267235 1 18202005408339054094
23175994 123 18409169887349121900
23419403 2 17970084411327462281
23493267 7 17385438813009967594
23526113 38 18187923928504548323
23557571 272 17385729058631903830
23558518 356 17614846211025265178
23559900 14 17822012050875204157
2748010 2 18121774204164159344
350125 39 17907578378306539510
4409770 3 15323689283570265991
474 4 18200303463265909912
57527295 17 18118662371530573775
77492 1 17203325654361562383
81228 2 18049998892736648792
9709674 26 18116993484514589331
9981440 41 16336348813147050794

> <PUBCHEM_SHAPE_MULTIPOLES>
460.56
8.05
2.57
1.92
1.06
1.88
0.32
-2.16
-1.36
2.78
0.19
-1.89
-0.37
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.123

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441130
  -OEChem-09031415243D

 51 53  0     1  0  0  0  0  0999 V2000
    0.5934   -0.4784    1.7576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.8518   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.1525   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -2.9027   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -3.2220    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.2324    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.5270   -0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.2146   -0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    0.2748   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    0.9181   -0.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2193    0.6732    0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5694    1.1446    0.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9289   -0.8138   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.1985    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -1.0893    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    1.2803   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0464    1.6108    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    0.7284    0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1078    0.7057    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    2.7571   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    0.4533   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.0406    0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422   -2.5070   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -0.0763   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -0.7128   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    1.6580   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.5065   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    0.7946    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.9096    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.7471   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    1.8471    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    2.5128    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.8474    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    1.7365    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.2482    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.4765    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -0.6104   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    0.8093   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    3.3275   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    3.1878   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    2.8987    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.9677    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    0.8943   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    1.5399   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -3.8537   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888   -1.7157   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402   -0.4550   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.7004   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    2.1789   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    1.6848   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    2.1680   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441130

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
6
41
34
11
18
35
28
33
10
38
42
46
20
29
37
19
30
40
43
23
44
48
47
45
31
25
13
7
26
39
15
8
36
3
32
16
12
14
24
4
17
22
2
9
27
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.33
10 0.22
11 0.05
12 0.14
13 0.58
14 -0.04
15 0.12
16 0.28
18 0.23
2 -0.57
21 0.27
22 0.33
23 0.71
24 0.57
25 0.3
26 0.3
3 -0.68
4 -0.65
43 0.36
44 0.4
45 0.5
5 -0.57
6 -0.57
7 -0.39
8 -0.9
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 4 5 23 anion
5 8 18 19 21 22 rings
7 7 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BB2A00000001

> <PUBCHEM_MMFF94_ENERGY>
85.8216

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11314312767574934932
10366900 7 17346884455347038696
10369192 42 14273749460493824370
10670039 82 18337667517020045397
107951 10 18261112984522157507
10835480 77 18202278152417853168
11315181 36 18059582399430017776
11796584 16 18343866628492228558
12236239 1 18040150721378096288
12293681 160 18060134298226865305
12403259 415 18343297106373486521
12555020 224 18131632279121087062
12596602 18 11095887051659958068
12788726 201 17988364759028944256
12954195 1 17274824589261336481
14251740 79 18201445787233402154
14251752 14 18408884010368679152
14713325 29 18260830410919022449
14931854 50 18130232558449536678
15183329 4 18410293571538142720
15575132 122 17676480601803066141
17349148 13 14261356873146741656
19489759 90 17561087977712531216
19958102 18 18200600202920153814
200 152 15195571207930776536
20511986 3 18409721890369882954
20681677 155 18187645842842096266
21756936 100 17240483645406102520
23198884 109 18040155145115140378
23402539 116 18060700585005942961
23559900 14 17988636454354864640
3004659 81 18410014309118715378
4015057 19 16629955650338891848
4058900 60 18116996585818424987
44062 13 18130787931696000214
5265222 85 18268438008986142670
559249 180 18411418402014290722
56616090 284 17632854244076501929
59755656 215 18272089340645629302
59755656 520 18202014213533623259
633830 44 17023468672309617692

> <PUBCHEM_SHAPE_MULTIPOLES>
494.63
15.07
2.57
1.54
17.36
1.61
-0.34
-5.9
7.88
-2.74
0.26
-0.23
-0.42
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.812

> <PUBCHEM_SHAPE_VOLUME>
287

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441082
  -OEChem-09031415243D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.4665    0.7339   -1.0496 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.0885   -0.0995   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    0.2186    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8742   -1.0890    0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0557   -0.2513    1.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4981   -0.9063   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184    0.1442    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058    1.1761    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.0698   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    0.9093   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -1.7459    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    0.6949    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4944    1.4384    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.3980   -0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2606   -2.2401   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.9275   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.1159    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -2.0877   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    0.2525    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.2811   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -0.8945   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    1.1898    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    1.7748   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.2043    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8469    0.5597    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    0.6288   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.4377    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.1689    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.5521   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.3069    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.7498    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    2.1265    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -3.1129   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -1.8982   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.9779   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.4820   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -2.0019   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -2.3612    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    1.6853    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    2.0253   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.0690    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.8676   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -2.7889    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.5939    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    2.1367    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -2.9991   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834    0.0215    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1520    1.0489    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885   -0.6306   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    2.2962   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.3917   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.8632   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.9082   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -0.3867   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    1.8793   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    1.6644    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    1.5829   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.7868   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    2.7715   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.8194    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368    0.1157    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912    1.6426    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182    0.4064    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.0765   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    0.7253   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    1.6492   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441082

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 0.27
12 0.27
14 0.14
15 0.14
16 -0.28
18 -0.29
2 -0.81
21 0.14
23 0.27
24 0.27
25 0.27
26 0.27
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
5 1 3 5 10 12 rings
5 3 4 5 9 11 rings
6 14 16 17 21 22 24 rings
6 3 4 6 7 8 13 rings
6 6 7 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BAFA00000001

> <PUBCHEM_MMFF94_ENERGY>
91.4059

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.205

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114184163659952272
10366900 7 17632290160040776706
11315181 36 18341899610473954672
11578080 2 17678450862004261806
12011746 2 18273500070315378324
12107698 1 17168146762672450405
12166972 35 18336267937095822445
12236239 1 16805322193445489576
12403259 415 18339920510612631720
12507557 5 18409733975521656553
12516196 113 17704072893161823160
12596602 18 15936695938502117892
12788726 201 16629690526940831307
12838862 33 18272073990189991689
13224815 77 18272653454482621947
13402501 40 18342458153220938568
13533116 47 18130788893942624054
15131766 46 17316212608461128716
15196674 1 18271809080844080362
15238133 3 16009036025138877420
15788980 27 17749391481145719072
1601671 61 18334575742077851764
17349148 13 18344144782625353936
17980427 23 16370732525521674647
18608769 82 18339364162741551075
18681886 176 18341048626991403752
18769570 83 16877941586043031181
18927931 339 17703800240290375389
19489759 90 17603585231596854025
200 152 17346878931802746713
20511986 3 18336251402030622818
20645477 56 18334012787919120691
21033648 144 18341892948942677423
21033648 29 18270388512263995376
21033650 10 16517387460903368365
21267235 1 18200324328085411883
21279426 13 18198064672797193174
21709351 56 18410570729576816700
21859007 373 18190438542358888040
23402539 116 17846495963007249918
23536379 177 17095521786353680232
23557571 272 17967817128779153869
23559900 14 18130500933412160344
23569914 152 16549185186850027621
23569943 247 16628581093997488054
2838139 119 17676477337865142277
335352 9 18272091616651267788
34797466 226 16415483757648965088
34934 24 18343018874297868787
350125 39 18411706512203426512
3545911 37 18411703183888712683
4015057 19 17774429607547723353
5104073 3 18342176730079456194
5283173 99 18262513698037801133
5385378 56 18339367353179663051
542803 24 17385725811530859578
5486654 2 18201726167182966138
59755656 215 18343309149725664758
59755656 520 18272931635530796095
7226269 152 18411417314960089520

> <PUBCHEM_SHAPE_MULTIPOLES>
525.11
14.83
1.95
1.3
8.28
0.8
0.27
-3.74
0.63
-0.91
0.26
-0.31
-0.56
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.387

> <PUBCHEM_SHAPE_VOLUME>
289.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441074
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
   -0.6254    1.3884   -2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -3.0505   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    0.6475    0.9883 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0434    2.3993    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    0.0512   -0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7374    1.1685   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0331    0.6940   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.2118    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1160    1.0520    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.8221    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.2717    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.8277   -1.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2463   -2.3507   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.3461   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -3.5333   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.4958   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.7075   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.0745    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.8910   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    3.1813    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.2334    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.7086   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.1454    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -3.8255    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.1815   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    2.2638   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.0092   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    1.5568   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.5254    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    0.6738    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.0040    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.1867    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -1.3264    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    2.3458    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.8633    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.2437   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.2186   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.2957   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -4.3213   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -3.7376    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    3.4015   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.3939   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    4.2402    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.6513    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.7160    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -3.5483   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -4.8696   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -3.7765    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441074

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.27
11 0.27
12 0.42
13 -0.29
14 -0.14
15 -0.3
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BAF200000001

> <PUBCHEM_MMFF94_ENERGY>
88.7678

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18271248338704581871
11370993 70 18123183764769478208
11552529 35 18201997767792947767
11582403 64 15807124037977446692
12107183 9 18054237522761829441
12506688 2 18336267843028080372
12553582 1 18124320406748477398
12596599 1 18341619178631120770
12633257 1 18410011005307332482
12714826 92 17532942597175479932
12839892 36 18051114080667488008
12969540 37 18408321116366072358
13533116 47 18342176674598126457
13544653 18 18189621544819941164
13583140 156 17703217537824908945
14178342 30 18342171198024337384
14223421 5 18338796822439561309
14251757 17 17753013294555979479
14289901 80 18198910386492061081
14787075 74 17194886000570202553
14790565 3 18193280917571849004
14844126 61 17470155969572751410
14863182 85 17829619709219455583
14866123 147 17258778118564021592
15099037 8 18340488979978713067
15422964 175 18338227155764229756
16752209 62 15285899374140471821
17492 89 18340490066284458515
1813 80 17458639873276280316
19141452 34 18408604738963184547
20028762 73 17912642703321645582
20681651 13 17987810734091618331
20775530 9 18409168805002389978
21421861 104 18125463031495302171
21673915 165 18194960966210075842
23559900 14 18340197583147708697
3797600 57 17344078625715478352
392239 28 17411895476398400352
463206 1 17620754324830253935
7097593 13 18342184349156331073
9709674 26 18189619508800013643

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
8.53
4.02
1.31
0.65
2.97
-0.28
4.81
1.92
-2.33
-0.18
0.87
-0.61
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.007

> <PUBCHEM_SHAPE_VOLUME>
253

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
440936
  -OEChem-09031415243D

 35 36  0     1  0  0  0  0  0999 V2000
    0.7023    0.5715   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -1.3783   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.3938    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4451   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.8044    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.2697    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7600    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.7823    0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1156    0.6856   -0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9095   -1.5301   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7750    1.3214    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6361   -0.7605    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6637    2.7520   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.8981   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.7475    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.4959   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1894    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    0.0622   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.2154    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.8738    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7571   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.7196   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3440    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.7402    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.7893   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.3973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.8732   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.3422    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -2.6576    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.6844   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0733    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.6126   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -0.0761    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.3740   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.9819   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440936

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
53
13
41
80
3
71
61
15
45
9
25
72
78
44
58
69
54
18
73
40
59
50
19
7
22
60
8
38
77
24
68
43
49
65
30
42
52
76
12
70
51
74
14
34
48
31
11
6
29
10
55
28
79
2
66
67
56
57
21
46
16
63
35
33
47
37
23
64
4
17
32
62
26
5
20
39
27
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006BA6800000001

> <PUBCHEM_MMFF94_ENERGY>
59.3366

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748826328259411147
104564 63 18196938768732838340
10688039 33 17968097473905614133
10980938 120 18409725175313157990
11471102 20 18410009944461076486
11640471 11 17846506971235302457
116883 192 18198064681782883604
12236239 1 17775283855199676063
12507557 5 18411419540053673131
12633257 1 17895182355112650089
13134695 92 18409726240470153412
13140716 1 18192990645789303664
14790565 3 18120099639561346868
14866123 147 16099929061047529939
15081414 286 18412267250766207300
15653759 3 17240199949968047271
1601671 61 18335140951226775460
1813 80 17770515139905162022
18186145 218 18341055202412468198
18219364 16 18189047749915874389
18785283 64 17970358215724995909
19049666 15 17678166110305048903
20645476 183 17917142901360869191
20645477 70 18341611495071875766
20671657 1 18268992149413058909
20681677 76 18261675999416390291
21041028 32 18192707843477599353
21639500 275 18339068410586205517
22289505 5 18263353712120409885
22854114 111 18410576210129250279
23175994 123 18334864865895645687
23184049 59 18413390938247408151
23598291 2 18059562620583374239
25 1 18334574680799118114
3472631 163 15769782338448949977
4409770 3 15248525522277054927
474 4 18339640156516604393
5104073 3 18410570725329757835
602551 16 16081662170026076035
74978 22 18341049739034687191
77492 1 17775564234669764295
7832392 63 18342172327722191734
8272917 22 18270403785036350431
84936 182 17771057486557404032
9971528 1 18273211993715457804
9981440 41 17264105750680535536

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
8.65
2.53
0.98
4.99
1.36
0.04
0.65
-0.59
-2.67
-0.06
0.93
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.544

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
440473
  -OEChem-09031415243D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.5052   -1.0118   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -2.0168    0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.6842    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.0275   -0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.7419    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.9375    0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.0386    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.6791   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6168   -0.4700    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.6892   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.7888   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.8014    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.5103   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.2039   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.4923    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.1026    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.2793   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.1594    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    2.6211   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.9228    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.4205    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    2.2710   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.9599   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -2.0212    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440473

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
9
15
7
3
5
10
14
11
12
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.05
11 0.66
12 0.09
13 -0.14
14 0.54
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.57
5 -0.57
6 -0.99
7 0.37
8 0.33
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 1 3 11 anion
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006B89900000001

> <PUBCHEM_MMFF94_ENERGY>
23.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17822022994525844188
12932764 1 18410290298282816697
14128692 85 18343301504514955760
14993402 34 18270963444939080989
15279307 12 18411704266109902907
15375462 189 18410579478430531825
15775835 57 18334019380045242701
16945 1 18261105288019202024
18186145 218 18187080689301686564
18619055 16 18264762182035922393
19422 9 18340777047445230533
19786989 88 16298968540038057942
20279233 1 16128371566919996460
20645476 183 18411702084493259615
232386 152 17988634203485681990
23402539 116 18409449181379199540
23402655 69 18187647968366078773
23552423 10 18337669836117203641
23559900 14 17561082489197838552
23598291 2 18265049146007230675
2748010 2 16105312974504172760
465052 167 17842847895882208831
528886 8 18260829297678753344
63268167 104 18261392213261880176
7832392 63 18410292497469777809
9939556 21 18409730655744188105

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
5.58
1.78
1
0.71
0.24
-0.13
0.65
-0.6
-0.15
0.08
0.12
0.14
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.782

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
439654
  -OEChem-09031415243D

 45 48  0     1  0  0  0  0  0999 V2000
    4.4784   -1.7349    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    0.2335   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.4600   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.4264    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.4183   -0.1131 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3273   -0.1706    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4065    1.0158   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.5890    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.0543    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -1.5939    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -2.4868   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.1721   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.8593   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.3983   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.1442    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -1.0581   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -0.5267   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.9635   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.2453    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.1471    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    0.5801   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    1.8234   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    0.6391   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    0.6651    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -0.1572    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    1.9445    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    1.1356   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -2.6712    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -3.5101   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -2.4671   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -1.7871    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -3.3135    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -2.5904   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    2.0122    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -1.9181   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    2.9390   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    2.6894   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -1.6421    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    2.3099    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -0.0934   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    1.6269   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    0.6938   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -0.0331    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    1.6959    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    0.4880    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 38  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
7
6
4
3
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.41
11 0.14
12 -0.14
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.28
24 0.28
3 -0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.53
5 -0.81
6 0.41
7 0.14
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
6 13 14 17 18 21 22 rings
6 5 6 7 10 13 14 rings
6 5 6 8 9 11 12 rings
6 9 12 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
26

> <PUBCHEM_CONFORMER_ID>
0006B56600000002

> <PUBCHEM_MMFF94_ENERGY>
87.2634

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17687462369486662586
10763959 59 17603586305117619757
10906281 52 18041573541844779996
11089746 13 18272366503385795972
11315181 36 18410296942692175672
11578080 2 17129851975135700834
12107183 9 17906455420135582832
12236239 1 18201438047844304323
12788726 201 17845942831275513785
12838862 33 18337653283097207421
13177829 73 18411419518520853112
13533116 47 17846499184686850742
13583140 156 17385729110303198249
14767858 380 18271793645749639615
14790565 3 18410018706089125073
15131766 46 16228318419979356940
15142383 8 17095514081277335916
15183329 4 18409733954400312988
15196674 1 18410296912585063530
15461852 350 17417528137761668692
18608769 82 18339927142696479003
18681886 176 18271800263255025320
19489759 90 17989490731491456777
20511986 3 18338784715390951430
21033648 29 16805311215271750253
21033650 10 17129896900256739848
21150785 3 15482666909874022824
21267235 1 18338245949955613091
21298829 104 18338798918885495653
21421861 104 17822844287680148330
21859007 373 17896297178157139204
23402539 116 18343299309659878861
23558518 356 17608659645442307842
23559900 14 18129938004696179048
23569917 315 18410862057251962247
25147074 1 18336809957705460394
2838139 119 18261104188950816341
300161 21 18412822504090293610
3004659 81 18409733924778835318
335352 9 18408888443286430630
34797466 226 16917072187284716848
34934 24 18409728487228899810
350125 39 18410856555877819201
3545911 37 18411140250846037712
3680242 22 18260546680857927274
4017518 198 17846505833871680950
4073 2 18114749356092893034
4214541 1 18410577322346360396
474 4 18113623412423844329
5104073 3 18408327670053338274
559249 180 18408884070614428314
59755656 215 18341620287418108782
59755656 520 16877938378008286203
6328613 192 18261683683376939052
633830 44 17313946454016834890
67856867 119 18267582588665744224
9709674 26 18342187703615791510
9981440 41 18410299116162256587

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
14.59
2.34
0.82
2.28
0.67
0.04
-5.57
0.98
-0.55
-0.04
-0.33
-0.19
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.539

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
439501
  -OEChem-09031415243D

 85 90  0     1  0  0  0  0  0999 V2000
    4.1241    1.3941   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.6833   -1.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -3.0452    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.9072   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.2917   -3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.0992    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -0.0087    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    0.5588    1.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036    2.2758   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    2.7720    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    1.1735   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614   -1.0831    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.7181   -0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9159    0.3969   -0.7318 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2674    0.4919    0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9980   -0.8667    0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4199   -0.7735   -1.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0677    0.6672   -1.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227   -2.0642   -0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0215   -1.9390    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -0.5776    1.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2227    1.7698   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    0.9920    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.7267   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.7720   -0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3896    0.4284    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    1.0795    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.2498   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.3684   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -1.3523    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.0614    0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3822   -0.0300    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235   -0.9134    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    1.2475    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    1.0750    0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0786    1.2703    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    1.6327   -0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6181    0.5850   -0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3516   -0.4840    1.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3579    0.0031    0.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0407   -0.9391    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -0.4506    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    0.1389   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.4530   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.7476    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -2.9163    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -1.4904    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.4972   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    2.1567    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.6410    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    2.0865    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.7173   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.5635   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.7804   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    1.2270    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.1017    3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    2.0441    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.2348    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.2522   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.5816   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -2.3264   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.5279   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.6706   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -1.4181    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -2.0523    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    0.3220    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    1.1638   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.0659   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.8849    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.5724   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -1.4629    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -1.6126   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.1570   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    2.1338    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.9178    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.9731   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.2174   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.3389    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0298    0.7638    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    3.0987   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -1.7968    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952   -1.2229    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6308   -0.1255    3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2065    0.4848   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.3420    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 67  1  0  0  0  0
  2 18  1  0  0  0  0
  2 68  1  0  0  0  0
  3 19  1  0  0  0  0
  3 69  1  0  0  0  0
  4 25  1  0  0  0  0
  4 70  1  0  0  0  0
  5 28  1  0  0  0  0
  5 73  1  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  1  0  0  0  0
 10 80  1  0  0  0  0
 11 38  1  0  0  0  0
 11 84  1  0  0  0  0
 12 40  1  0  0  0  0
 12 85  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 36  1  0  0  0  0
 34 74  1  0  0  0  0
 35 37  1  0  0  0  0
 35 75  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 38 40  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439501

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
12
21
18
8
11
20
9
5
19
15
6
10
13
3
16
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 -0.68
11 -0.68
12 -0.68
15 0.28
18 0.28
19 0.28
2 -0.68
21 0.14
25 0.28
28 0.28
3 -0.68
31 0.28
32 -0.28
33 0.42
34 -0.14
35 0.56
36 0.71
37 0.28
38 0.28
39 0.28
4 -0.68
40 0.28
5 -0.68
6 -0.56
67 0.4
68 0.4
69 0.4
7 -0.43
70 0.4
73 0.4
74 0.15
8 -0.56
80 0.4
84 0.4
85 0.4
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 1 donor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
5 15 16 21 23 26 rings
5 7 32 33 34 36 rings
6 13 14 15 16 19 20 rings
6 13 14 17 18 22 24 rings
6 17 18 25 27 30 31 rings
6 8 35 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006B4CD00000001

> <PUBCHEM_MMFF94_ENERGY>
159.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334012800440097432
10165383 225 18413388744352699810
10670039 82 14979955840037494537
10930396 42 16588015857672101740
12422481 6 18412263900854688549
13811026 1 18113621183451784449
13914758 101 13973967601789036392
14251764 18 18259705609627242444
14294032 229 16702021937865490665
15131766 46 17975414930469568148
15183329 4 16415473835831269977
15297060 5 16989123166667139199
15301273 46 18187646882155668434
15461852 350 17917706933566537839
1577012 14 15913050872121550723
15840311 113 18040157332261283892
15849732 13 18409448085334519852
16994733 274 14476968848459342883
18603816 31 15213304187836070467
18608769 82 18407757040693083522
19841028 212 16153696580226140728
20105231 36 18260834770538272194
21033648 29 18189060806911788301
22224240 67 18259703398109579394
24771293 8 18335423439404330813
249057 3 16343697760094265512
2838139 119 15770052830846319801
335507 130 14117514364202909961
4093350 32 17418098672622345846
4098825 35 13183030591911376945
4258327 124 17774445005021186208
4353968 344 10375611286803536768
4403749 210 18334851693969290909
45266715 3 12319473090843460084
463206 1 13118582760746407528
5028188 123 18342461500150443004
5219985 9 13623530168725190030
59755656 520 17489579069756590470
6009941 240 17167861946664688249
6086070 43 16988553658414409234
6691757 9 17846221094244765103

> <PUBCHEM_SHAPE_MULTIPOLES>
773.33
23.54
2.2
2.04
0.49
0.12
0.38
-6.8
-9.09
0.14
0.23
-2.11
0.45
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.904

> <PUBCHEM_SHAPE_VOLUME>
417.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
439202
  -OEChem-09031415243D

 24 23  0     1  0  0  0  0  0999 V2000
   -1.4798   -0.2060   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -1.5636    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.0262   -0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.7768   -0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.5679    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    0.4673    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -1.3457   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.2403    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.4758    0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3271    0.5422    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.3638   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.0844   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.2074    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -0.4988   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.6275    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.7772    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.4835   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.6621   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    2.1951   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -2.1030    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    1.3950    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -0.0335   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -1.7832   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.8742   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
60
19
45
80
51
9
47
70
6
72
53
4
49
12
78
38
25
64
42
69
37
79
10
68
48
28
24
61
15
65
50
75
43
7
67
33
82
74
3
39
66
5
21
30
17
27
44
23
71
31
2
20
56
46
63
36
34
22
26
76
14
29
59
40
18
16
11
8
77
73
54
32
58
55
57
13
35
62
41
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.22
10 0.28
11 0.66
12 0.55
18 0.36
19 0.36
2 -0.65
20 0.5
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.57
4 -0.99
5 -0.51
6 -0.85
7 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 6 donor
1 7 donor
3 2 3 11 anion
4 5 6 7 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006B3A200000001

> <PUBCHEM_MMFF94_ENERGY>
18.3011

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.709

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11314026872417409081
11987891 38 18411982459694721547
12932764 1 17168129165980012873
14123238 8 10015860985819997729
14251717 144 18261390005854782266
14325111 11 18412543249432229505
15242433 33 18408887330141067607
15477762 27 18409449176772930662
177051 138 17988924474523792302
17834072 33 18342741866377017180
18186145 218 17603860135226174361
190213 19 17346881152195304563
20645477 70 17313383375320377578
21119208 17 18413671309675992937
22485316 2 18342171176465000563
23402539 116 17704065171802472861
23402655 69 18334575715675292020
42 15 16128660725751409798
449060 50 10375865290473031369
522135 26 18259704488878012120
58051976 100 18411418436294739215

> <PUBCHEM_SHAPE_MULTIPOLES>
209.42
9.78
1.22
0.7
5.62
0.01
-0.01
1.39
-0.87
-0.56
-0.01
-0.26
0.05
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.056

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
353825
  -OEChem-09031415243D

 34 37  0     0  0  0  0  0  0999 V2000
   -4.2754    0.1294   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    0.1610    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -2.8944   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.8612    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -0.2880    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.7263    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.1717    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.5590   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.5446    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.0801   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.7610   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    0.0285   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.1534    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.2235    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.0467    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    1.8234   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.0427    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -0.7365   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.6482   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.3707   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.2124   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.4241    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.0910   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -0.2236    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.7407    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    2.7940   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    2.2637    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    2.8464    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.0273    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -1.7283   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.5159   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482   -0.6210   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    1.1541   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.2377   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
353825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.47
12 0.08
13 -0.15
14 0.37
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.56
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.15
4 -0.57
5 0.07
6 0.1
7 0.03
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 2 12 15 21 rings
6 4 5 6 8 9 11 rings
6 6 8 16 18 19 20 rings
6 7 10 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0005662100000002

> <PUBCHEM_MMFF94_ENERGY>
73.3849

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906454329884802390
10693767 8 18059577928459318894
11471102 20 18410576193308012208
11796584 16 14476696173696379772
12107183 9 17480593650402404883
12236239 1 17704075083874452243
12670546 56 17704353264326735384
12730499 353 18260833699914957515
12788726 201 17131559345243176123
13140716 1 18339079423541930514
13631057 29 18056470893008491015
13911987 19 18335996366793465452
14386348 63 17822016401866985475
14528608 73 18271805748060182900
15375358 24 17967814954892465507
15788980 27 16443066105573064698
17138139 8 17486742403083440783
17834072 33 17775565355466012725
1813 80 17699299767674224558
18681886 176 16486967436286209192
19489759 90 16370723747114520313
19862831 5 17704353290249201301
200 152 18202563973447227809
20279233 1 17894638045264636483
20511986 3 17703496736231510529
20612939 158 18412547604708357406
20645477 56 17675925408934568355
20645477 70 18409165476644912862
21033648 29 18040985272025849693
21033650 10 16054946202293073608
21065201 7 16298392335652355811
21267235 1 18342748394305222822
21285901 2 18040709221465733733
21641784 216 18188227407089821052
221357 26 18336536145567350749
22289505 5 18335692798082977924
231179 274 17967811665369464408
23175994 123 18187372042703515661
23402539 116 16056881325546532225
23402655 69 18341609304764661461
23557571 272 16950564346163216751
23559900 14 16878228554588984970
2871803 45 18410295779246297980
29717793 49 17561368352771451844
335352 9 18410858781282704614
33824 294 18408886226814546546
3545911 37 18335423491085947227
4072396 5 18261940900340840914
42630746 31 18341895186652319262
474 4 18341334495677550896
5283173 99 17823127939414337813
542803 24 17704076192023506865
602551 16 16226339216938409730
633830 44 18058192625000553500
77492 1 17704075066705275627
8272917 22 18341335500420472806

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
11.43
1.84
1.11
4.28
0.4
0.13
-1.88
-2.05
-2.68
-0.02
1.64
-0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.273

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
275196
  -OEChem-09031415243D

 53 57  0     1  0  0  0  0  0999 V2000
   -0.2416    1.0905    0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.6766   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    2.2277   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    0.5614    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    1.9303    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.8908    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -0.4304   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.4085   -0.5024 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5568   -0.9597   -0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3392   -0.3583    0.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145   -0.6077   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.1813    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.5844    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -3.0152    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.5862    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.7098   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -2.9168   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.6260    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -1.2428    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.0099   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0604    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.6969    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.7689    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    0.7277    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.7004    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.4596    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    1.9362    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.2825   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    2.2643    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -0.4708   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.4883   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -0.6619    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -4.2450    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.8791    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -3.6113   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4058    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -2.4170   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -3.9853   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -2.7742   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.9837    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7365    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.6197    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    2.5813    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    2.1635   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.5905   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    3.1848   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.5785   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    3.3471    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.7769    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    2.0017    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223   -0.4272   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188   -1.4032   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486    0.3878   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
275196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.42
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.08
17 0.27
18 0.09
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.63
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.56
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.36
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 1 10 15 18 22 rings
5 3 4 20 21 27 rings
6 11 13 16 19 20 21 rings
6 15 18 23 24 25 26 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000432FC00000001

> <PUBCHEM_MMFF94_ENERGY>
122.9713

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335136505423817091
10411042 1 17617095811821781674
10595046 47 18413103949223720859
10675989 125 17832984949957574521
10906281 52 18340502109725307627
1100329 8 18122063367200947144
11488393 25 17201942352601691638
11513181 2 18059576823887748359
11578080 2 16445300180447655486
12107183 9 17761492487077716288
12236239 1 18201436956490068554
12422481 6 18188481381332191104
12633257 1 16660643011723192346
12788726 201 17274266007252764729
12838862 33 18266158686980047136
13140716 1 18410019865904134833
13224815 77 18202290173376718963
13782708 43 14189585125845742036
14787075 74 18201998863009082242
14790565 3 18339646758108581440
14840074 17 18060415837686113767
15131766 46 16155971672059234068
15196674 1 18411139112684985715
17349148 13 18408322155499958721
17492 89 18337674101031018955
17980427 23 18260553346040639133
18681886 176 18411416254572717640
20028762 73 18271802389808000334
20197701 30 18413106190943682102
20511986 3 18340192030102933461
20715895 44 18192429671932587253
20739085 24 18113054927091008990
21033648 144 18334008380829176757
21033648 29 18201147845673760880
21304253 335 18336272262169672076
21859007 373 17170669970429036245
22149856 69 18128841706669194563
22393880 68 18268440035756817900
23559900 14 18127132961444761559
23569917 315 18412547626136994326
34934 24 18341330020374447443
350125 39 18410293571807155202
4098825 35 18189600693492432061
4280585 95 17408537138744754310
4340502 62 17458061585931627602
474 4 18113903783572958410
5104073 3 18262244326489375939
513532 50 18130798828512703726
59755656 215 18412269415556104454
67856867 119 18337667508144884682
9709674 26 18268155258119710787
9981440 41 18334581264910527011

> <PUBCHEM_SHAPE_MULTIPOLES>
571.32
12.68
3.44
1.13
6.02
0.83
-0.6
-5.17
0.39
-1.19
-0.3
0.13
0
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.379

> <PUBCHEM_SHAPE_VOLUME>
305.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
253602
  -OEChem-09031415243D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.7335   -0.8982   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.6748    2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.4793    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -0.3094    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.9213   -0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    1.4544   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500    0.0927    0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0262    0.3232    0.9647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6080    1.5091    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    1.4260   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.9632   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.8956   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.3895   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -2.1481   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.4662    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.8190   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    0.1090    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -3.0813   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -1.7109    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1435    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -0.2074    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.5206    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212    1.2220   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    2.3493    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    1.4313   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.4299   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.7900   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.4566    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    2.9546   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.1240   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    2.1936    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -1.8863   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -3.1487   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -2.7283   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -4.0777   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.2719    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -1.8645    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.0841   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
253602

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
14
6
13
12
9
8
11
2
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.14
11 -0.14
12 -0.15
13 -0.15
14 0.66
15 -0.15
16 -0.15
17 0.08
18 0.06
19 0.28
2 -0.68
25 0.36
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.9
6 0.27
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 5 6 7 8 9 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0003DEA200000001

> <PUBCHEM_MMFF94_ENERGY>
52.4012

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489581243295170896
11132069 177 18410568466730399036
11552529 35 17988636458565532758
12251169 10 18411700963422399156
12346177 29 18410001152478333998
12382932 28 18343028804024607500
12422481 6 18124909878631607723
12500047 106 18340480084579411404
12553582 1 17762912351916440255
12633257 1 18272095972006724912
13004483 165 17913194632156720847
13140716 1 18410576210176774992
13764800 53 16916244254833653969
14100547 121 18272646865892598478
14787075 74 16906653451012214160
14965852 173 18408881858589914572
15099037 8 18265327494173792934
15375462 189 18040993995610258570
15537594 2 18187652345671125970
16945 1 18341062825721046925
17804303 29 18335425625669038164
1813 80 17023189276017912078
19141452 34 18410569557303926142
19433438 48 18411415129064432658
20281475 54 18260546740934494172
20300324 65 8934991586219564362
20361792 2 16588023545436611284
20442098 301 18410295851917837692
20681651 13 18200315544987918800
21501502 16 18337955713572620932
21731228 192 18198075698431877081
23388829 49 17763749084549316325
23402539 116 18271231734683003237
23419403 2 17127870677237552305
23503953 91 18342171164039171272
23559900 14 18340473577973152144
23728640 28 18408600336384563379
257057 1 17909823581087388263
2748010 2 17903369108292400677
5104073 3 18412255165028326320
532947 4 17908983206042599031
5924683 9 18271512195646316654
69090 78 18409727344540687389
6992083 37 18408893940243500877
7097593 13 18410293644478896212
9709674 26 18343584040295873974

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
8
2.82
1.3
7.87
1.88
-0.33
1.55
-2.9
-1.83
0.69
-0.92
0.08
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.217

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
247839
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
    0.4289    2.0972    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    0.0160    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815    0.5659   -1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.9735   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    0.1934    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1134   -0.8637    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707    0.4570   -0.1419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0471    0.6166    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7835    1.4908   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.7030    0.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6797   -0.2536   -0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3482   -2.2088   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -2.0758   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.7794   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.9722    0.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8439   -0.6759    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    0.2993    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.8301   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.8688    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    0.4414   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    1.8806   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -0.6644   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -3.2744    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    0.5974   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.6842   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.9533   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.8518    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.3475   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.4665   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    2.3504   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.5488   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -0.0873   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.0808   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.4775    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -2.9888    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -2.1785   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -2.0930    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -2.2795   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.9240    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.5472    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.2090    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.3319    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.7881   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    2.7740    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.2047    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    1.8988    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.7098    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    2.7090   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287    2.0337    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.5698   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -3.4256   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -4.1385    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -3.2794    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    2.9047    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    1.4609   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4735   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    2.0331   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
11 0.06
15 0.14
16 -0.28
2 -0.57
20 0.45
21 0.06
22 -0.14
24 0.49
25 0.06
3 -0.57
50 0.15
54 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
5 4 5 11 12 14 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 16 rings
6 8 16 18 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0003C81F00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7308

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17704071793708042162
10498660 4 18410018745144341726
10616163 171 18338521940222306542
10906281 52 18129679525311714477
11112241 14 16628250359660479624
11315181 36 17989209257026416592
11961588 58 18040146323494946461
12011746 2 18343581841272403732
12236239 1 17531243976533551890
12403814 3 17603303739076407445
12788726 201 17916588618118753273
13140716 1 18196098965451144515
13224815 77 18342182150444136426
14790565 3 18051422760178872865
14931854 50 18341609279221834949
15099037 51 18408601453170849965
15196674 1 18410577245068792550
15375358 24 18409733945720688022
15420108 30 16040004581847084194
15788980 27 16660647362551436908
1601671 61 18408885144356051068
16945 1 18336274491252209393
17349148 13 18201999898185949081
18608769 82 18335424625432424571
19862831 5 18410576154342200107
200 152 17704068482704955589
20511986 3 18041827502585752790
20715895 44 18189049798362392181
20775438 99 16980071034345587815
21029758 11 18272931609396871833
21033648 29 17632566180319350922
21267235 1 18411149046965790946
21279426 13 18267866069259735599
21285901 2 18188204282784659637
21421861 104 17605261896914805906
221357 26 18271517620817642221
22182313 1 18199490851006078518
22393880 68 18338803432821504516
23227448 37 18334580173856399541
23402539 116 18412820300360575502
23557571 272 18270124637847576543
23559900 14 18269831067973922168
296302 2 17822013103094731700
3004659 81 18335138631981274262
335352 9 18408884035779572919
34797466 226 17775015630218517276
34934 24 18407757032377715366
350125 39 18337964509839547523
3545911 37 18411421717243519231
4340502 62 16153714193243611465
484989 97 18265891553231726671
5104073 3 18410860936728787026
5283173 99 18336543798682068292
633830 44 16588313825586596436
9709674 26 18341045328483023743

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
10.88
2.67
1.15
3.01
1.34
-0.37
-2.44
3.47
-1.17
-0.03
-0.07
-0.38
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.878

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
244898
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
    2.8078   -3.1586   -1.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -1.2794   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.0155    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -1.1922   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.4065   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    3.5113    0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    1.9412   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -1.0491    1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7178   -1.7371    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3769    0.2587    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.3357    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.7306    0.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0373   -1.5582    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1794    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -2.5827   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.7114    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.5410   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.5037   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.5075   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.7240    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    1.8889   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -0.3162   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.9901   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    2.8177   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -3.9964   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    2.8263   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.2674    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208   -0.8512    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    1.2568   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -1.1779    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.2977    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    1.8950    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.2052   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    3.7307    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    2.6306    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    2.3207   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    3.5198   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    1.4388   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    2.9047   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -4.5886   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -4.6926   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -3.4160   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    3.6252   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.8654   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    2.9995   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.2560    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.2745    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.5204    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.3740    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.2051    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -1.7782    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    0.2038   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    1.6185   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    1.8511   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244898

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
6
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.3
11 -0.18
12 0.47
13 0.5
14 0.04
15 -0.27
17 0.14
18 0.09
19 -0.14
2 -0.57
20 0.08
21 -0.15
22 0.08
23 0.08
24 0.57
25 0.28
26 0.06
27 0.28
28 0.28
29 0.28
3 -0.36
33 0.15
38 0.37
39 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.73
8 0.19
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 14 19 20 21 22 23 rings
7 10 11 12 14 16 17 19 rings
7 8 9 10 11 13 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0003BCA200000001

> <PUBCHEM_MMFF94_ENERGY>
109.2361

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17621051184269126927
10369192 42 18044096980221825652
1100329 8 17908992006489026561
11488393 25 18338532893037550234
11578080 2 16734360790687897967
12422481 6 18191002669243553848
12553582 1 17978510836883788139
12788726 201 17327750496297746474
13140716 1 18335138687119173232
13383661 66 16624330716445293799
13402501 40 18408318886834544298
13540713 4 18260830393596754281
140371 6 18269556040296400322
14508225 48 18053672365448593974
14790565 3 17976546335917699161
19591789 44 17834117824437365512
20028762 73 17623574554922428223
20600515 1 17761468332614290192
20642791 13 17911504407890695168
20691752 17 16877939421537671449
20775438 99 18197468862513929007
22182313 1 18188787148438206435
23559900 14 18338508630113219067
23566358 2 18334572469223237677
2748010 2 18336263543327844146
3298306 158 18266459987209272020
3380486 145 18046365281784691131
4280585 95 18049721820217434814
4394409 98 14018764574116466406
46194498 28 18411421713360404999
5104073 3 18259697900746866753
59755656 215 18334010610281466164
633830 44 18264192640067357293
6669772 16 18130231588019062612
81228 2 17765436444245728906
9709674 26 18410575059183997259
9862522 239 17978497960687671464

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
10.02
4.61
1.49
7.41
0.24
-0.28
-1.73
-3.67
-6.74
-0.99
0.35
0.47
2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1204.507

> <PUBCHEM_SHAPE_VOLUME>
305.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
236702
  -OEChem-09031415243D

 62 65  0     1  0  0  0  0  0999 V2000
    1.9912    0.2137    1.2545 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.4514    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.9187   -1.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -0.4744   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.6439    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    0.7139    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.2400    1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.1421   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0513   -1.2462   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3550   -1.0339   -0.6403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9222    0.3334   -0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7029    0.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7918   -2.5444   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    1.1925    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.2283   -0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9260    1.5074   -0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4079    0.5768   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785   -2.2025   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -0.0417   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -1.9812   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.6555   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -0.0540   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -3.1379    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.7698   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    1.8398    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -0.6054    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    1.1357    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    1.8961    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    0.6726    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    1.1081    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382    1.7396   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -1.2330    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.0182   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.8161   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -3.3795    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    1.1805    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.0134   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.4542   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    2.3694    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -3.1357   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.3431    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.9251   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    0.8235   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.0720   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -2.0108   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -2.8123   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -3.0535    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.8859    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -4.1852    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.0381   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.7652   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.6660   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4887    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.7788   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    2.7565   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631   -1.4999    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    1.9358    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    0.8819    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    2.8355    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161    1.5497   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446    2.8135    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514    1.3012    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 53  1  0  0  0  0
  3 16  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 23  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
236702

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
6
9
1
10
3
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
11 0.34
12 0.34
16 0.28
17 0.28
2 -0.68
20 0.14
21 -0.28
22 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.68
30 0.66
31 0.06
4 -0.57
5 -0.43
53 0.4
54 0.15
55 0.4
56 0.15
59 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 13 15 rings
6 10 11 17 18 20 21 rings
6 17 21 25 26 28 29 rings
6 8 9 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00039C9E00000002

> <PUBCHEM_MMFF94_ENERGY>
104.8691

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187367653141346873
10366900 7 11743840278609381862
10906281 52 18271255979240106309
11578080 2 17345175882669826459
11961588 58 13758066433654802660
11963148 33 8142082035508918041
12035758 1 18113622270437180237
12236239 1 17704348858001337623
12422481 6 18335133198836731538
12616971 3 17168143481132455846
12633257 1 17749389299297064484
12788726 201 17703519779084586153
13140716 1 18263363762122452964
13224815 77 18338520854249513438
13533116 47 18201164230530947846
13540713 5 17752212939614838767
13583140 156 17774720986454988210
13673619 4 12251901490459076839
13782708 43 13767923537743614409
14790565 3 18267874895639522713
15131766 46 15982822719826724008
15142383 8 17458339715133881173
15183329 4 18343304751916478565
15238133 3 18334300876554987668
15788980 27 16878215450669612350
15840311 113 18129107719547555757
16994733 274 16271654386888221291
17980427 23 18341326803011459197
1813 80 16877665673148786382
19141452 34 18334012821593349310
20157964 124 18131634443810828591
20511986 3 17988066842384680407
20715895 44 18412826867360419504
21033648 29 17988068011016699178
21150785 3 15482664689518537361
21403212 168 18186794756565543513
21421861 104 18041264479982339714
21792934 111 18263074423160746193
21859007 373 17751064826301158885
22122407 14 17131555041142724352
22149856 69 18196397891496962841
22182313 1 18042396933386472108
22224240 67 18335421245482618291
23559900 14 18341901788317714326
2838139 119 18272364240391880613
335352 9 18411705353063657382
34797466 226 16558753394906745485
34934 24 18343861130274505310
350125 39 18410012135780692356
3633792 109 18129382605606370329
3680242 22 18260543390686319962
404807 78 14116931648536018309
4073 2 18335703888031550938
4093350 32 17275107193840429654
4340502 62 18412266112098181183
465052 167 11818996270813383704
5104073 3 18115023146914071328
57527293 21 17749944570608479454

> <PUBCHEM_SHAPE_MULTIPOLES>
595.48
15.3
2.56
1.44
11.94
1.37
-0.25
-8.58
5.64
0.77
0.13
-0.8
-0.23
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1286.751

> <PUBCHEM_SHAPE_VOLUME>
327.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
224246
  -OEChem-09031415243D

 59 62  0     1  0  0  0  0  0999 V2000
    1.7905   -0.3098   -1.2454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.8631   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.3592    1.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.8150    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -0.7121   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -1.5195   -1.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -3.0031   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    0.7099    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0617    1.5972   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2931    1.3000    0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6807   -0.1945    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3954    1.3209   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8445   -0.7528   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.0101   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -1.1746    0.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1108   -0.5478    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1246    2.8428   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.2597   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    0.8881    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    1.9311    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    0.4865    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.9553   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.5020    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.9595    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.1689   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.5199   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -2.2818   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.2348   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156   -2.0135   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -2.0636   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.3985   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4740    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.9060   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.4330    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    3.7013   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    3.4160    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -2.1605    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    3.3804    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    3.3043   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    3.2922    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    2.2223   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    0.0649    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.9490    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.8109    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    2.1323    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    2.6051   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3671    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.5204    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.3990    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -2.7770    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    1.3860   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.5455    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.9283   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.9390    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -1.0277   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -3.3129   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6572   -1.6079   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9028   -1.5456    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298   -3.1063   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 51  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
224246

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
2
12
5
3
8
10
4
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
11 0.34
12 0.34
15 0.28
16 0.28
2 -0.68
20 0.14
21 -0.28
22 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
29 0.66
3 -0.68
30 0.06
4 -0.57
5 -0.43
50 0.15
51 0.4
52 0.4
53 0.15
56 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 14 17 rings
6 10 11 16 18 20 21 rings
6 16 21 24 25 27 28 rings
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00036BF600000001

> <PUBCHEM_MMFF94_ENERGY>
97.6628

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17988652895932596566
10366900 7 17603589620805705824
11578080 2 12541269947140023487
117089 54 18127981797607513742
11961588 58 16878235237900358532
11963148 33 18411976927872699798
12166972 35 18343025509805972576
12236239 1 17989209230803205081
12403259 226 18338230475457828200
12422481 6 17489870462082183551
12623949 98 17988653986005302158
13224815 77 18188205399476389720
13533116 47 18130227171906497672
13690498 29 18187645787192248509
13782708 43 17632855321897451087
14117953 113 18342453752024770479
14251764 30 18273215300603074447
14347332 77 18336824187079369698
14787075 74 18113899385537003369
14931854 50 17967243209585130275
14955137 171 17988924496252258769
15082195 135 17897175825887507876
15196674 1 18410572872924122809
15927050 60 17404300089119065925
17349148 13 17775003458022334460
17492 89 18338792308603467630
17909252 39 18342177760987878418
18335252 98 18271527597651870794
18608769 82 18411979195909563962
20028762 73 18413666928683627559
20775438 99 17978775032943829231
21267235 1 18411425029217140423
221357 26 18409166619037271486
22149856 69 18342468075291738049
22393880 68 18187636964733498541
22950370 63 18412266107924780017
23522609 53 18122942821537218472
23559900 14 18411696548249019608
3004659 81 18187642531359228223
46194498 28 18273501157073954140
465052 167 18060142037673295950
5104073 3 18201995508444718609
57527295 17 18116158766743387370
59755656 215 18260547835524115075
7495541 125 17703784829926664026
7970288 3 18339075978271874606

> <PUBCHEM_SHAPE_MULTIPOLES>
574.9
14.17
3.06
1.3
10.98
0.43
-0.4
-11.69
3.87
1.87
0.36
-0.95
-0.18
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.513

> <PUBCHEM_SHAPE_VOLUME>
315

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
223997
  -OEChem-09031415243D

 46 49  0     1  0  0  0  0  0999 V2000
   -0.1311    2.7033   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    0.8696    0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.3301    1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.8757   -0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0094   -0.8549    0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2076    0.3241    0.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7758    0.4384   -0.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6739    0.3774   -0.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1074   -2.1946   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.6046    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.9713   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.6389    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.0122   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -2.1928   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.0652    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -1.4405    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.4115    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    0.7049   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.7680   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.2948    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2261    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.1027    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7773   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.8902    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.1650    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -3.0357   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -2.3644    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.5218    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    2.5550    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -2.9244    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -2.1369   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -2.1644   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -3.1420   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.7525    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.7441   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.2783    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    2.4374    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -0.1216   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.5921   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.8863   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    0.1400   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.8067   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.6660   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    1.9877    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    1.5450   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.2247    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
223997

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
12 0.45
13 -0.28
14 0.14
15 0.45
16 0.06
2 -0.57
20 0.06
21 -0.14
22 0.49
3 -0.57
46 0.15
6 0.06
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 5 7 11 15 16 rings
6 4 5 6 7 10 12 rings
6 4 6 8 9 13 14 rings
6 8 13 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_CONFORMER_ID>
00036AFD00000001

> <PUBCHEM_MMFF94_ENERGY>
61.281

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337107960074541315
10759866 29 17824836769783819796
10967382 1 18412266116393265430
11132069 177 18410018727901337763
12011746 2 18412543189751002534
12236239 1 17967535688135632324
12403259 226 18339357466554921624
12403259 415 18410005538083496404
12403260 363 18268985573765394079
12403814 3 17894915144291904941
12553582 1 18339099145673018365
12633257 1 18272364283119663592
12839892 36 18340757170569258562
13140716 1 18339923834832630504
13214271 11 18272087201952453671
13224815 77 18411985770977025494
13583140 156 17313366920936337766
13675066 3 18186240645085001201
14178342 30 18340216206326338193
14223421 5 18268994180943041902
14341114 176 18412547579044276114
14787075 74 18264205979513169946
14790565 3 18122636216949335212
15163728 17 14475578997326694091
15196674 1 18411983589133697594
15536298 74 18201164260553449342
15788980 27 17240198837439648805
16945 1 18194684769726930246
17349148 13 18186802491353179142
1813 80 17385725777461330438
200 152 18201991153975530071
20028762 73 17986674981383034639
20715895 44 18043521708392262765
20775438 99 11967661418679044569
21267235 1 18410302427375949098
21421861 104 18116151060881267538
22182313 1 18265334997444723207
23184049 59 18411418436030754502
2334 1 18338803415320096119
23402539 116 18343293790616490231
23463225 33 18408606976034523374
23557571 272 18130518520907650150
23558518 356 18118976792805805448
23559900 14 18269552750488938966
26918003 58 18409164407123871945
2748010 2 18411426106795125975
296302 2 15841833352000874087
335352 9 18412264995422508831
34934 24 18340201900096113179
350125 39 18412545431803565424
5104073 3 18410855507467755066
59755656 215 18338520716378017542
633830 44 17989492939294596708
7364860 26 18129388103006487534
9709674 26 18270681939681276182

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.04
2.3
1.07
1.66
0.14
0.41
0.48
-2.95
-0.26
0.1
0.01
-0.19
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.091

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
223368
  -OEChem-09031415243D

 40 43  0     1  0  0  0  0  0999 V2000
    4.8816    1.2914    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    0.0585    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.4969    0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0285   -0.5764   -0.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9011    1.8251    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    0.5083   -0.5852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5599   -0.7643   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.7127   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.7032    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    0.3974   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -0.9698   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.1545    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.3678   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.9082    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -2.0644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.8410    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.4517   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.9297    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    1.3507   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.1610    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.2051   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.1478   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    2.6182    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.7275   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.4320   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -2.2671    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    1.6167    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    2.6474   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.8488   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.4665   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.7345    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.9766    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.0207    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -2.7855    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -2.3539    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -2.8865   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.3887   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -1.8655    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    2.2044   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -0.8363    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
223368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.45
11 0.06
13 -0.14
14 -0.29
15 0.28
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
3 0.06
34 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.45
6 0.28
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
5 3 4 8 10 11 rings
6 13 16 17 18 19 20 rings
6 3 4 5 6 7 9 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0003688800000001

> <PUBCHEM_MMFF94_ENERGY>
52.0664

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411697720568999356
10967382 1 18410292497310963718
11132069 177 18409726274592456247
11471102 20 18343864411734793630
11578080 2 16771812505950900627
12011746 2 18411141324619555998
12236239 1 16732703839449520551
12251169 10 18260827133046845501
12403259 226 18410289225031570589
12403259 415 18335419028657397821
12592029 89 18260829263551240859
128620 24 12685090392995260049
13134695 92 17274819138915831576
13140716 1 18192427687087510313
13675066 3 18343299292543306433
14115302 16 18187376440733663678
14341114 176 18412553102187511305
14866123 147 17118896046002632610
15196674 1 18410575063230453559
15219456 202 18413389834731015414
15375358 24 18412824703034291486
15536298 74 18343019973587560791
15848702 151 17488471779916985879
1601671 61 18411138056598154732
16945 1 18335969943700797470
17804303 29 18335424590534206597
1813 80 17095245812781754884
18186145 218 18271524213101616535
19141452 34 18343303699686511815
192875 21 13830135017934026714
19591789 44 18265332798469368679
200 152 17775282772936248991
20510252 161 18411981325913084825
20645477 70 17988647350618361718
21033648 29 18272077284751940649
21249577 43 18410293601291612551
21267235 1 18340215094135510846
21279426 13 18195247706742533540
221357 26 18271806783395422421
22854114 59 18413109455155431979
22892500 29 17132108074459458392
23175994 123 17775011180173170192
23402539 116 18411693314359769951
23558518 356 17610903765384819826
23559900 14 18411700946622403158
2748010 2 18411416181035845718
296302 2 18411138051806925438
3004659 81 18187933816511124790
335352 9 18410576149815105238
34934 24 18340764935933010742
350125 39 18408610253765041965
351380 180 18411699898465415695
3545911 37 18412829096669875236
4340502 62 16298107592110392616
495365 180 17418082248456240266
5104073 3 18409730625415407457
542803 24 17275388698639161881
59755656 215 18261952952098259575
633830 44 18340761546818640789
69090 78 18272086115220479735
9709674 26 18338238279186324415

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.59
1.97
0.92
4.21
0.2
0.28
-1.05
0.15
-0.24
-0.04
-0.49
0
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.306

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
222786
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.2449    0.3047   -1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.4664    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.4316    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -2.1087   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -0.3208   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.2230   -0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9457    0.0536    0.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3906    1.1106    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -0.2199   -0.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2647    0.5315   -0.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5157   -0.4095    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8444    2.4653    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.2384   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    2.0494   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    2.3032   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.4033    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.0869    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.8718    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    2.1796    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.6050   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.6725    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.1778   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -1.6632   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    0.8873   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.3661   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.6729   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.2096   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.1165    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -0.1630   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    3.3229   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    2.7578    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.2424   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -2.1198   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    2.3206    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.6091   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    3.2394    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    2.3742   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -0.2802    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.8085    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.9257    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    2.2530    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    3.0363    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.5350   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.5608    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.6535    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    0.0777    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -1.6513    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.7588   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -2.4692   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -1.8623    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    1.8145   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -2.1902    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.9573   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.7072   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222786

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.34
11 0.14
13 0.06
16 0.45
18 -0.28
19 0.14
2 -0.57
22 0.45
23 0.06
24 -0.14
25 0.49
26 0.34
3 -0.57
4 -0.68
48 0.4
5 -0.57
51 0.15
54 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 12 14 rings
6 11 18 20 23 24 25 rings
6 6 7 8 9 13 16 rings
6 8 9 11 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_CONFORMER_ID>
0003664200000001

> <PUBCHEM_MMFF94_ENERGY>
76.6252

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749108906578344145
11089746 13 12757150211805518750
11961588 58 17168430466958310924
12011746 2 18333452040635186236
12166972 35 18130792290913414176
12236239 1 17703794734137163625
12403259 226 18411693279457296937
12403259 415 18334287665262238133
12553582 1 18340193133524621032
12788726 201 18263642879273271761
12916754 54 18342457054105105505
13140716 1 18337944714045208123
13224815 77 18260263027662760601
13288520 33 18272092681840255893
13533116 47 17916586582293646664
13583140 156 16588032324565918536
13862211 1 18409727357351755674
14787075 74 18260830423028853971
14790565 3 18338243664985967544
15142383 8 14836134220959800915
15196674 1 18410572868565748040
16752209 62 18338790114159892800
16945 1 18265037073170640257
17349148 13 17967531263860336025
17492 89 18411976940804450351
18186145 218 18335972129886656333
18608769 82 18263369246922336170
18681886 176 18411978096398150688
19591789 44 18410571773259202411
200 152 18060700589110798272
20028762 73 18201151143813661183
20645477 70 18336824290448761092
21033648 29 18114451318883901964
21267235 1 18412552028113312975
21857420 4 15617161551310948206
221357 26 18412824681301200084
22393880 68 18334848394595897269
23402539 116 18342174453419565565
23522609 53 18124066552316765177
23559900 14 18412538838200532512
335352 9 18411981348084110845
34797466 226 15140976040475092374
350125 39 18411422791244013961
465052 167 18202006567959092727
5104073 3 18343297041922668712
59755656 215 18408040697903746319
7495541 125 17561079232974435346
9709674 26 18335702792556024705

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.75
2.43
1.12
1.02
0.38
0.25
-3.6
-2.89
-0.6
0.02
0.09
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.227

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
222284
  -OEChem-09031415243D

 80 83  0     1  0  0  0  0  0999 V2000
    8.4283    0.6445   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.0123    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6661   -1.1090    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0573   -1.0191   -0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.3603    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5629   -0.4188    0.8897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3166    1.3472    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    0.5180   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1508   -2.3825    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5493    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.9550    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.1558    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.2524    0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.0425   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.7622   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.7012    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.9334    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.8086   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322   -0.6661   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.3133    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.8086   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.5030    0.2650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7406    1.7731    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    0.3345    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    0.1702   -0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3512    0.9571   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -1.3295   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    2.4548   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123    0.4009    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -1.5939   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.0087    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -1.1253   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.3581    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2228    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.3832    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    2.2158    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -3.1891    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.7486   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.7370   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.4647    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.2670   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.4429    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -3.0945   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -2.2953    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.0298   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.8977   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.1241   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.8588   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.5960    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.6533    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -2.8015    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.0550   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.7885   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.8208   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -1.5905   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.5614   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.3958    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.1748    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.0909   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    2.6215    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.3133    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    2.2064   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    2.0625    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    2.2738    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    1.3861    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -0.1285    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012    0.6155   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -0.1928    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    0.8845   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -1.7996   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -1.8528    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    2.8620   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    2.6604    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0683    3.0059   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.9750    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3075    0.4563    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7293   -0.6401    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023   -1.3048   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830   -2.6622   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -1.0488   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 68  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222284

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
4
9
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
51 0.15
68 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 9 11 rings
6 13 20 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0003644C00000001

> <PUBCHEM_MMFF94_ENERGY>
90.9091

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894912962691494840
10076449 9 11383835982963215482
10411042 1 17832142720078186058
11135609 187 18410853248584332891
11135926 11 18259699000522354623
11315181 36 17632860837383960579
12082328 90 18409166619981770583
12236239 1 17989208144091680235
12838862 33 18337379509782536968
13533116 47 18342458102240903018
13690498 29 17987786524120535047
13782708 43 13542465341568485693
14117953 113 18261119573829353044
14251764 18 18343302578599469754
14251764 46 18259704502385562184
14856354 85 16343703249310428493
15131766 46 15794290607525213190
15142383 8 17240198846641461188
15183329 4 18060137631200354107
15352257 5 12103842359007724805
15439362 3 17982163732782906712
15461852 350 18202004364841154580
1577012 14 18411976954032003219
15849732 13 18260832609109029677
18681886 176 17917702539820496131
20105231 36 10159704616242060456
20157964 124 18410014308169195138
21150785 3 17490151919498884705
21298829 104 18334577940605644357
21792934 111 18335973174265083016
23559900 14 18339078314701993961
255183 451 17912371927388375470
2838139 119 18261111898427590197
335352 9 18410580587724291966
350125 39 18335420144953151713
3633792 109 18340491071152922336
4073 2 18113343033286644251
4325135 7 18272370863067426989
4760202 170 18340195333234445469
5104073 3 18189347787725460544
54039377 194 17917145131061195975
59755656 215 18334859398264945875
6009941 240 17385730222093131690
6086070 43 17632293527242487011
6328613 192 18411699885675543795

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
23.14
2.24
1.21
14.41
0.26
-0.49
-6.8
-4.35
0.18
0.08
1.18
0.2
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.421

> <PUBCHEM_SHAPE_VOLUME>
351.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
221071
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.5283    1.3238    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    1.8734    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    2.0131   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.7623   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8104    0.0905    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2652   -1.3340    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1050   -2.2125   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0974    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -2.2909   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.4319   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8429    1.0453    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -1.8673    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.3830   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.1953    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -0.6988   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -0.3113   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.0449   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6083    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.3902   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.2790    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -2.8195   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6315    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -3.3307   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.0553   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.9447    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -2.8541    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -1.1958    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -1.9805    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -2.3622   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.1270   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -1.7613   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.4052   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.4091   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.3519   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.8153    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    2.7890   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
221071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
11 0.66
13 -0.29
14 -0.12
16 -0.14
17 0.54
18 0.14
2 -0.57
29 0.15
3 -0.57
33 0.15
5 0.42
6 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 4 5 10 11 rings
6 4 5 6 7 8 9 rings
6 6 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00035F8F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9085

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18270674273481150615
10756046 5 18343023289291647143
10863032 1 18335987557541156374
10948715 1 18336551598479321030
10967382 1 18411984701656795228
10980938 120 18408322155389117384
12491281 212 18337399347772233754
12644460 14 18192164698135403689
13009979 54 17915179009731068538
13140716 1 18339642222322001592
13221675 6 18341049709075417511
13583140 156 17095797819221698769
14289901 80 15936414429139210651
14787075 74 17682967952477628811
14993402 34 18412544284282179038
15196674 1 18412547599954525564
15536298 74 18272090491812882836
15775835 57 18335990821552628204
16752209 62 17845638301600023615
16945 1 18197781217993643530
18186145 218 17967537856698555966
19765921 60 18114741658967984602
21267235 1 18340497706819690391
21501502 16 18411413973860420775
21524375 3 18262234538111064942
22094290 62 18409450263067399154
22112679 90 18267565936655375786
231179 274 17749095699564367391
2334 1 18412263930260128113
23402539 116 18200588108287200718
23419403 2 11471676361510669825
23463225 33 18339079263826319386
23558518 356 17903074769809685744
23559900 14 18201166559405704500
25 1 18260835903549333966
2748010 2 18339937003471463082
298252 57 18341897449947311266
3060560 45 18198342862076625191
335352 9 18195812860040544966
34934 24 18338795602811566384
353137 74 18339359789704837523
474 4 17967818300841067132
528886 8 18341613668393587282
57096353 35 18342454893562417701
5939293 188 18340201882494348296
63268167 104 18409735092445216624
7364860 26 18201431536362959328
7832392 63 18413108363996446534
90525 40 18201441354705631847
9709674 26 18272378602282321446
9981440 41 17616526698637101200

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.93
2.68
0.99
2.39
0.36
-0.21
1.75
1.51
-0.68
-0.07
-0.02
-0.38
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.216

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
197835
  -OEChem-09031415243D

 49 53  0     1  0  0  0  0  0999 V2000
   -0.1350    1.2799    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    2.4382   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.8979    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.9386   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    3.0030   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -0.4602   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.3016   -0.3922 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7036   -0.8419   -0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1900   -0.1586    0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1554   -0.4302   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -2.9510    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.3321    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.7488    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4451    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.8703   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -2.9316   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7288    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.9345    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.2273   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    1.8297    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    0.3498    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -1.6459    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.7730    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -1.6354    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.4331    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    2.2226   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.3382    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.6472   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -0.4661   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.3521    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -4.0242    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -2.5638    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -3.4109   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -3.0345    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    1.5781   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -2.5217   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -4.0065   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.7940   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -1.6193    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.5813    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -2.5689    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    2.9539    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    2.3842   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    3.4312    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    1.9542    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    2.0111    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048   -0.6329   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -1.6143   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    0.1610   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197835

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.14
11 0.27
12 -0.14
13 0.14
14 -0.14
15 -0.15
16 0.27
17 0.09
18 -0.15
19 0.08
2 -0.36
20 0.63
21 0.08
22 -0.15
23 0.08
24 -0.15
25 0.08
26 0.56
27 0.28
28 0.28
3 -0.36
35 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.57
6 -0.36
7 -0.81
8 0.41
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
5 1 9 14 17 20 rings
5 2 3 19 21 26 rings
6 10 12 15 18 19 21 rings
6 14 17 22 23 24 25 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000304CB00000001

> <PUBCHEM_MMFF94_ENERGY>
104.4334

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.095

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18333728030938887242
10411042 1 17688026410820557106
10595046 47 18411416203096127427
10616163 171 18411703166608772611
10835480 77 18260540100984003277
10906281 52 18339658788596456907
1100329 8 18049726510020807844
11135609 187 18335693941456771421
11488393 25 17416707759926841710
11578080 2 16879617185881519318
12107183 9 17759800343098881552
12236239 1 18201436960848410830
12403260 363 18337948966078694186
12788726 201 17488185889978003345
12838862 33 18265879423980253960
13224815 77 18272656709772381186
13785724 45 17904759986898517402
14528608 73 18412545413874226668
14767858 380 18270389603191002247
14787075 74 18343018925625986162
14790565 3 18338804527875154064
14840074 17 18131067164915612135
15131766 46 15938955568837724684
15196674 1 18410294687749539947
15840311 113 17908720432224524249
15927050 60 17333935747056130765
17492 89 18265614273546735003
17980427 23 18113625620058348541
18608769 82 18334580192297278651
18681886 176 18343014451040625994
20511986 3 18336814338930018853
20715895 44 18047466725926515229
21033648 144 18260543407348951749
21033648 29 18201992270630389976
21421861 104 17969782960521265827
21859007 373 16880467074601110077
22393880 68 18266750086522037284
23559900 14 18196372515960479690
34797466 226 17775294901417874092
34934 24 18411699868348137435
350125 39 18408886269690450960
4325135 7 18413103974618946029
4340502 62 17240199962763603874
474 4 18040439914537495346
474229 33 18340770428784797166
5104073 3 18260555476581535259
5283173 99 18042393660991040613
5486654 2 18339364175114327582
59755656 215 18411144615292745494
67856867 119 18335697192103488530
9709674 26 18266747883120080475
9981440 41 18260834820943685418

> <PUBCHEM_SHAPE_MULTIPOLES>
536.03
13.24
3.32
0.95
2.72
0.34
-0.24
-6.46
-1.04
-1.12
-0.13
0.29
0.42
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.747

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
197810
  -OEChem-09031415243D

 45 50  0     1  0  0  0  0  0999 V2000
   -0.3650    1.3863    1.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -1.7180    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    0.0161   -0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -1.6499   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    0.4327   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.1853    0.8356 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342    0.9329   -0.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3539   -0.4060   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654    1.9263    0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9346    0.7107   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.1001   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.2858    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.5966    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1364    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -0.4855    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.0735   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.7178   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.3732    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -0.6284   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    1.3643    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -0.8128   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.3592   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.3719   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    1.5450   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.3003    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.8558   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.3863   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -0.9740   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    2.8544    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    2.7102    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    3.0528   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.0000    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -2.3921   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -2.0176   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.6451   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.1020    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -3.0646    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -2.9172    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    2.3086    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.2886    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    2.3194   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.3075    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -2.0181   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -0.7034   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -1.4059    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197810

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.14
11 -0.14
12 0.14
13 0.41
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 0.27
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.08
23 0.08
24 -0.15
25 0.56
26 0.56
3 -0.36
34 0.15
35 0.15
39 0.15
4 -0.36
40 0.4
41 0.15
5 -0.36
6 -0.81
7 0.14
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 2 3 19 22 25 rings
5 4 5 21 23 26 rings
6 10 15 17 19 22 24 rings
6 11 14 16 20 21 23 rings
6 6 7 8 10 13 15 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000304B200000001

> <PUBCHEM_MMFF94_ENERGY>
79.1932

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.363

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339349877875373728
10906281 52 18198929005402005644
11578080 2 13769362863305451908
12011746 2 18260542338577243431
12166972 35 18260272945296369332
12236239 1 15554448508975776284
12403259 415 18335129908459720997
12516196 113 17917710210130868136
12788726 201 18129940053421810288
13134695 92 17418087762867558225
13402501 40 18410293626919238462
13533116 47 17846217782866820864
13685833 64 18343024401783258487
13782708 43 18408601482877314495
14294032 229 17096354035732569981
14840074 17 16774078470872494828
15183329 4 18187081724510033186
15196674 1 18410573989494125156
15238133 3 12463571811233052040
15788980 27 16845570911649171525
17349148 13 17775010085077705504
17492 89 17984989185544763094
1813 80 15051737499174234000
18608769 82 18041568039554396091
19489759 90 17749390356011954655
19784866 140 18201998794226340841
200 152 17703789197961177196
20832881 197 18272653458629968001
21033648 29 18341316856146996801
21033650 10 17097788863455832124
21236236 1 18272374122916385001
21267235 1 18272940414406596966
21279426 13 18337952260117948902
21623969 137 17917715699194154942
21682296 61 18130514049983806335
221357 26 18412541011796648301
22393880 68 18334568002103886965
23175994 123 18131633391575911841
23402539 116 18334572447347461894
23522609 53 18123502507146657365
23559900 14 18409443725900639640
23569914 152 17331652680444858991
3004659 81 18260548918672888596
3323516 105 18410569595969330705
335352 9 18409448094631083125
3380486 145 18053115200240945379
350125 39 18334573513179995341
46194498 28 18187082905526404436
465052 167 17989210352237633822
5104073 3 17988640723778814024
5283173 99 18337107861153383964
59755656 215 18260263040785422551
6138700 20 18336828598358968266
9709674 26 18265051521039645315

> <PUBCHEM_SHAPE_MULTIPOLES>
500.74
13.11
2.19
1.04
1.82
0.03
0.23
-3.36
-3.42
-0.26
0.46
0.01
0.13
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.353

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
196122
  -OEChem-09031415243D

 69 72  0     1  0  0  0  0  0999 V2000
    0.2444   -2.4252   -0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.3232    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -4.4588    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    1.1720   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -2.7829    2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3835   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -1.1575    0.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088   -0.9213    1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5730   -2.3375    1.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3422   -3.0830    0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2134   -0.0899   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4624   -0.3759   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    0.1379    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -5.1676   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.2458   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.2979    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.6658   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    3.5434   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -6.6255   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    1.5151   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.7705    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.6606   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    4.1481    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    4.1450   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.6635   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -0.6219   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    0.5951   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    0.5225   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -1.8388   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    5.3542    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    5.3512    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    5.9557    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217    0.5272    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -1.8341    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002   -0.6512    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.2820    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.2853    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.5021    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -2.9689   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.0638   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.3738   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -1.3508   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -2.2451    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.5397    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.0998    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -4.7596   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -5.0791   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.1917   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.2195   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.0863   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -1.6437   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -7.2020   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -6.7307    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -7.0570    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    2.3540   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -1.7243    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    3.6875    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    3.6820   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    2.6108   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -1.4540   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    0.7106   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.4473   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -2.7662   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    5.8246    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    5.8192    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    6.8945    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2645    1.4484    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -2.7513    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379   -0.6474    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 43  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 25  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  2  0  0  0  0
 21 56  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 57  1  0  0  0  0
 24 31  2  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 33  1  0  0  0  0
 28 62  1  0  0  0  0
 29 34  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196122

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
46
42
48
47
37
50
44
10
5
28
17
26
41
30
49
39
2
18
45
36
25
21
9
4
7
34
6
15
20
19
11
33
38
16
22
51
43
35
23
29
14
27
3
8
31
32
24
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 0.56
11 0.28
12 0.28
13 0.42
14 0.28
15 0.42
16 -0.14
17 0.42
18 -0.14
2 -0.56
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.56
43 0.4
5 -0.68
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.56
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 10 rings
6 16 20 21 25 26 27 rings
6 18 23 24 30 31 32 rings
6 22 28 29 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002FE1A00000001

> <PUBCHEM_MMFF94_ENERGY>
100.2972

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18197214742115003671
10190108 129 18341060631256243145
102385 1 17907013976290214358
11049842 53 16961259596584331260
11421498 54 18337951199229566753
12058002 1 17605863350727691926
12788726 201 18410008845603985716
12857493 111 18192713350264808242
14017579 69 17550389540849684254
14400156 188 18188772876710632467
14849402 71 18193562400842991149
14955137 171 18338236076083989733
15183329 4 15338844169978754838
15439362 3 17979069710877225001
15444296 9 17632585911915995868
15538507 32 18338519776366307108
15840311 113 17560234855758695745
16628084 112 18335706069785870884
18681886 176 18267861855860382195
19611394 137 18115601485994303619
21365058 27 18340491152710848103
24180151 248 18128830637821099902
24771293 8 17985530394199645752
3178227 256 18261960751178600825
3552219 110 18187656798940633284
4258327 124 16226629497526518230
4461854 278 18193572270942316011
5912855 24 18123750846824731981

> <PUBCHEM_SHAPE_MULTIPOLES>
685.07
14.95
8.79
1.38
4.57
2.66
-0.18
-2.7
-0.22
-0.14
-0.94
0.25
-0.47
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1447.543

> <PUBCHEM_SHAPE_VOLUME>
382.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
195165
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
    7.4091    1.2232   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.3237    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -1.4976   -0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -1.7647   -0.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -2.0755   -0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.2299   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.9353   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.9535    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.6378    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.6844    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.9973   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.3736    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.6032    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    1.8593   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    0.0150    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    0.9120   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.3216    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.5665    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    0.0485    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.1800   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    1.1212   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -1.3169    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238    0.1220    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960   -1.0965    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -1.4929   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -2.1684    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    0.7426   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    1.4931   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -1.8626    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.2335   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    3.1847   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    3.3933    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    1.4748    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.1995    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    1.5740   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    2.7888   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.3784    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    0.3204   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    2.7721   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    2.1568    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.2487    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -0.4303    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.7717    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -2.4068   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    2.0645   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -2.2761    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952    0.2937    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.8768    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195165

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
27
52
34
30
12
15
22
29
2
56
5
28
54
16
41
44
51
25
42
13
36
32
40
23
31
3
10
50
37
26
53
47
48
18
6
20
49
21
38
39
4
46
43
7
17
14
55
19
33
35
45
24
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.14
11 0.14
12 -0.14
13 0.37
14 0.28
15 0.28
16 -0.14
18 0.31
19 -0.15
2 -0.81
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.87
4 -0.31
43 0.15
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.31
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
3 3 5 20 cation
6 1 2 7 8 14 15 rings
6 16 17 21 22 23 24 rings
6 4 5 12 18 19 20 rings
7 9 10 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002FA5D00000001

> <PUBCHEM_MMFF94_ENERGY>
72.6306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333732442450360714
10411042 1 17978228589409939751
10591671 39 18410301310921471902
10730089 173 18412544310057029990
10835480 77 18336260125161942245
11315181 36 16588312700083664275
11578080 2 16445008853211067725
11991303 11 17489866081226305990
12166972 35 18113903766884115676
12236239 1 18187081746064140330
12596602 18 17894627041669135866
12643181 29 9871746875828847828
13403585 85 18333169466510825247
13911987 19 17988071211131149413
13914758 101 16008742490178946349
14251764 18 17749110011065284692
14856354 85 15841548600687017837
14933364 13 18408604764580072498
15183329 4 18202568376173893176
15338160 23 17417542298269357449
15419008 145 18114729436340873424
15961568 22 18408043992107031748
18335252 98 18412549825154357875
18608769 82 18340767134449968251
19489759 90 17458347424921592827
19611394 137 18115038531407973547
20281389 69 18335417968090235936
21315763 28 18335419058985867274
21315764 268 18334853914299117100
22224240 67 15574713617031371994
23035841 295 10447929468753865894
23559900 14 18272080651647714976
335352 9 18413382143494231629
34797466 226 17775293776837952220
350125 39 18413389843131351305
3545911 37 18343301466319133966
4073 2 17822578313150991402
4325135 7 18413389838751604685
5104073 3 18188777119504973811
54446538 1 18408322181813081384
59682541 35 18336551607412342435
59755656 520 17603580859120408082

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
20.27
2.2
0.79
28.43
0.7
0.03
3.46
0.84
-0.76
-0.2
-0.3
0.11
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.582

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
180559
  -OEChem-09031415243D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.3678   -1.7113   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -2.2048   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.7573    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.2468    0.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    1.2503    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.1499   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.1853    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1331    2.4936   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.5716    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    3.6247    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    2.3323   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -1.4134   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.8044   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -1.6085    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.9165   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3031    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.6110   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.4783   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.9533    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.0049   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.3527   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.1523    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    2.7452   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.3467    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.8130    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.5435    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    3.7420    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    4.5770    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    3.4438    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    3.3131   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.8702   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.7521   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -1.9671   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.0237    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.7624   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.4628    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.2208   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -0.6536   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.1518    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    2.1721    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    0.5687   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180559

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
399
129
130
167
136
417
266
160
295
270
145
88
249
101
283
389
262
4
97
267
242
14
348
304
159
371
52
292
269
237
246
415
187
71
409
161
203
398
378
91
211
143
83
377
103
141
289
383
309
60
148
127
15
314
29
367
39
388
416
28
376
324
397
306
220
288
223
354
59
357
333
53
78
64
256
154
421
176
395
152
180
218
164
320
230
214
393
236
27
75
406
272
90
277
353
26
346
30
358
276
313
55
396
403
58
419
24
303
189
394
65
290
222
105
247
344
45
365
327
142
301
117
122
337
126
402
5
334
156
68
23
215
221
332
188
411
42
369
149
134
338
379
257
193
248
345
364
153
271
228
278
335
251
410
381
169
81
322
56
107
205
31
275
341
213
80
361
315
279
157
217
352
133
199
300
412
287
191
113
359
233
87
196
366
299
229
400
138
234
330
40
18
305
323
114
151
368
227
319
312
386
108
118
177
372
408
296
124
268
308
331
281
420
140
150
3
79
414
102
351
116
123
401
316
171
111
298
47
74
16
390
252
363
207
258
163
263
168
67
321
339
25
244
226
8
184
274
232
112
328
238
241
347
128
77
98
373
86
43
172
104
96
342
310
405
73
362
125
115
343
311
155
260
11
240
61
282
254
201
239
198
294
195
69
356
190
48
186
418
49
325
139
132
385
174
302
291
20
144
185
392
192
7
89
349
93
178
355
2
360
284
173
374
225
146
197
51
235
50
131
17
165
36
70
120
326
293
33
413
194
9
261
19
210
391
38
286
280
10
317
404
219
182
46
34
63
85
407
259
265
245
72
183
370
95
99
216
243
255
162
202
84
329
54
380
66
135
22
109
12
106
318
37
206
94
121
179
297
340
44
35
100
264
32
231
147
21
384
212
336
57
110
375
82
158
170
13
209
76
208
6
285
273
62
387
350
41
119
181
137
200
253
224
382
307
175
250
166
204
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.2
19 0.57
2 -0.68
24 0.36
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
40 0.37
41 0.37
5 -0.8
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 8 10 11 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002C14F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3119

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338796719703484297
10646746 165 18409735023841823390
10670039 82 18261971733858734020
11595378 159 18041549308584359016
11759241 127 18059858406517598623
11796584 16 8069759489664638416
12107183 9 17903066738585086586
12390115 104 18334585629208852236
12596602 18 16805886324420102088
12633257 1 17974278825007533184
12670546 56 18260543416208339962
12892183 10 18186804681755410474
12969540 114 16558742447583441962
13965767 371 17391359507190553629
14081887 123 18408040697687494389
14123250 116 18127128559593711825
14251751 93 18411414025199977744
14251757 17 18202285784236816288
14251764 30 12534190196554852213
14251764 38 18410860966672653676
14739800 52 18338217341842944168
15209294 21 18040995129239154662
17834072 32 18194965145493050745
20621476 13 16389297444592530501
21095088 737 18338497674131799253
21652331 79 18411701031925403243
22182937 141 18341055099349304817
22956985 138 16673603195656234035
23402539 116 18339357586840912703
23557571 272 18411422838720717263
23559900 14 18055635006510227294
26918003 58 11602807026259057758
3524813 1 18272085049615000856
574716 61 14045446916834649152
7808743 9 18340487759786261417

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
9.66
3.3
1.17
7.31
2.54
-0.3
4.45
1.05
-3.63
0.47
-0.07
0.03
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.03

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
180081
  -OEChem-09031415243D

 32 35  0     1  0  0  0  0  0999 V2000
   -0.2531   -0.2930    2.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.7818    1.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7092   -1.4278    1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2315    0.5956    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.7489    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.0180    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.4247    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.9500   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    2.1360    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.4684   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.2527   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.3845   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.3292   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.9721   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.3750   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.9909   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.3592   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.1794    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.0133    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.6700   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -2.6230    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    2.2126    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    2.9713    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    2.2962    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    2.5032   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -2.2918   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.4447   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -2.3782   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.6327   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.7362   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    1.7422   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.6553   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.36
2 0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.41
30 0.15
31 0.15
32 0.15
4 -0.14
5 -0.14
6 0.14
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 5 10 11 14 15 rings
6 7 8 12 13 16 17 rings
8 1 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002BF7100000001

> <PUBCHEM_MMFF94_ENERGY>
59.8008

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17604131667675452957
10863032 1 17531242855104144807
10948715 1 16660640752116785639
11086676 242 11599722917169421054
11471102 22 8718556007878536844
11640471 11 15358241788617759071
12138202 97 17749675206817362882
12202030 40 16342269537233813967
12251169 10 9655571928803191863
12400797 245 10879409734267799245
12423570 1 11250059678146849696
12491281 212 16877664564999718204
12696612 119 9871456638923388518
13024252 1 13407652145858282978
13132413 78 16086681204415333266
13299463 15 18411423937725592118
13571099 52 13984651526068836199
13764800 53 16298401153367809609
14817 1 9128491102691412041
15309172 13 11386361573587542168
15775835 57 15502365746937660301
15906896 17 17271473225968745273
16945 1 18261670372555402379
17349148 13 18413110537919889254
17357779 13 17759242186640997243
18186145 218 18334014973387613540
18534176 82 17750525146364079826
19765921 60 17968940773342668273
19837323 101 17167868594582771273
19868273 293 17240486939677452438
200 152 17989213642113984542
20361792 2 16558745728342525941
21524375 3 16805598148946022279
21731228 192 12035450540498902220
21731516 1 15913325801378133207
22112679 90 17617935829597652538
22802520 49 18334298703269607709
23382010 3 18261104209913624711
23388829 49 9005042532760964737
23419403 2 17765730400001957675
23557571 272 17533227606778386803
23559900 14 18411980253004301242
25 1 17896325713945376060
2748010 2 17402330872019260506
3323516 105 18270958072040216007
353137 74 18409451349425093305
427121 178 14202818723597166029
430814 3 15647048252953945411
5262128 65 18059029288945692804
53812653 217 17557729995822979488
549884 4 18339066125705964405
5845 1 10775411520958905401

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.98
1.98
1.64
0.72
0.1
0.4
-0.11
-3.67
0.11
0.45
-0.33
0.3
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.943

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
175540
  -OEChem-09031415243D

 41 41  0     1  0  0  0  0  0999 V2000
    1.1081    1.7830    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.5110    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.9960   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.0650   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.5365   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1326    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.3994   -0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3467   -2.2600    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    1.6658   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -3.4841   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -2.3941    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.4112    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.6536    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.8987    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.5482   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.5186    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    1.1684   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.2484    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.2033   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.1074    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.2254    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    1.3406   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -2.1970    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -1.1268   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    2.6162   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.8510   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.3886   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -4.3913    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -3.6269   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -3.3909    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -2.2702   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -1.6828    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.5982    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.7908    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.9714   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.1170    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.2825   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.8860   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    0.4093    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -2.4759   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153   -0.8654   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175540

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
274
65
349
10
232
387
308
212
262
248
400
288
376
337
234
5
177
292
41
242
43
305
334
186
53
382
135
51
156
379
160
356
175
124
233
333
293
311
7
86
303
102
403
347
36
367
295
22
218
123
368
328
317
58
375
119
399
194
388
132
338
327
118
57
168
391
223
90
385
302
235
239
91
322
265
48
210
259
207
267
133
181
326
289
297
256
173
114
87
169
71
341
263
14
315
371
178
272
320
294
126
246
378
383
73
222
198
149
273
225
389
316
369
9
251
296
344
244
366
63
283
360
354
310
365
94
393
111
299
281
268
245
79
67
200
394
27
352
219
362
278
343
253
139
395
321
158
174
398
247
66
122
145
306
236
392
228
213
346
203
229
190
372
298
152
205
21
257
105
214
116
353
47
287
384
361
93
85
336
359
165
282
64
140
350
19
304
55
397
351
280
24
402
97
255
330
261
129
355
46
335
176
117
313
104
216
252
15
179
386
319
325
201
107
217
134
99
96
101
364
363
204
144
331
92
56
345
153
240
184
40
148
370
6
357
254
68
31
340
332
130
20
380
185
28
208
150
16
276
12
25
83
82
113
157
238
3
2
209
312
188
324
172
227
95
396
290
318
76
374
197
141
348
8
52
215
202
159
108
11
125
339
277
151
250
115
180
243
258
136
146
32
29
89
171
72
211
84
323
373
300
285
377
127
401
17
112
138
30
98
196
103
301
404
69
192
62
275
314
284
45
237
137
224
106
142
162
34
182
100
109
59
39
167
147
269
110
220
70
390
279
195
54
74
226
291
307
286
13
271
88
154
77
38
270
60
199
189
358
4
309
18
61
121
249
166
120
143
131
161
329
37
26
155
78
231
80
42
81
35
193
170
183
187
260
75
342
49
230
264
44
128
206
191
163
33
164
23
241
381
221
50
266

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.2
19 0.57
2 -0.68
24 0.36
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
40 0.37
41 0.37
5 -0.8
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 8 10 11 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002ADB400000001

> <PUBCHEM_MMFF94_ENERGY>
40.3161

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18267309733308348123
11796584 16 17917158311813985087
12107183 9 18053675681057936289
12363563 72 17973734575932347762
12410352 35 18272369771813671431
12596599 1 18057902246171756770
12596602 18 17203333354858071051
12824470 246 18273219677111504225
13167823 11 18343306985077867781
13533116 47 18343021120818420241
13583140 156 17917694817016188809
14251740 57 17989212516637952654
14251751 18 18336540517326807138
15352361 1 18265332815928864602
15375462 189 17989200490412758997
15475509 35 17987793146285196875
15848702 151 18187364350654179621
20281475 54 18412266116530701425
20645477 70 18260264157576912408
21054139 6 18196655318403377428
21285901 2 17676480679122715109
22224240 67 18269269239988283384
23559900 14 18338227176985923752
33382 64 18339367486871846619
33824 294 18410294757044256856
4283 87 18409158900881489427
463206 1 18408326613460130538
5283384 97 18341038692774817951
556388 4 18409446964374663098
633830 44 16877670045579045533
6433294 58 18410857697833237374
76465 3 18408602535054163533
88748 71 18336550404288995851
9709674 26 18113343011241913208

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.93
3.34
1.05
4.35
2
0.19
7.96
-0.3
-3.68
-0.48
0.26
-0.26
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.593

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
171548
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.4613    1.9562    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -2.7745    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -0.7286   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -0.1562    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -1.0776   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.8760   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.1561   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3272    0.3325   -0.8946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1759    1.3861   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7881    1.5775   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    1.1550    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6369   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.7026    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.4376    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -0.0234   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.2989    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.0162   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.3619   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.1751   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    2.4249   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    1.4441    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1002    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.4536    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -1.4961    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.1054   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.3160   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.3430   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3772    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.2954    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.7490   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.9469   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9066   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171548

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
6
31
9
19
8
27
4
23
5
30
34
25
29
15
24
3
37
14
26
35
13
2
18
20
7
11
12
22
36
17
28
32
16
10
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.23
13 0.69
15 0.06
16 0.66
2 -0.57
24 0.37
25 0.37
3 -0.65
32 0.5
4 -0.57
5 -0.73
6 -0.73
7 0.3
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 16 anion
4 11 12 14 15 hydrophobe
5 1 7 8 9 10 rings
5 5 6 7 8 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00029E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9889

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.291

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410013238722546214
10680689 15 17968098594854881956
10803635 8 17895462653173239421
10912923 1 18040999536292364232
11046707 91 18334010609838036116
11315181 36 17703789198225155352
12757275 245 18408605872291225267
12760667 363 18337957912939151035
13167823 11 18113616785843181570
13675066 3 17918270961551605364
14251764 30 17098073899082270699
15375358 24 17775001259009635188
15880784 105 16415186897761679878
17834072 33 18114467842424553340
17844677 252 17203892955555081592
17870717 6 18410864235047171254
19489759 90 18130220471868311420
200 152 16272199773976901077
20279233 1 17060340704125622060
20432913 95 16773799195108651134
20645477 70 16271084796804817668
20681677 155 18410291363529638873
21079973 296 18342735230641845832
23402539 116 18201148889197975525
23403322 49 18411699906612517982
23466295 7 17605573238746147843
23557571 272 18129949953859991132
23559900 14 18340760524943978408
4214541 1 18411419497035739988
4921388 177 18040723583915615795
5104073 3 18342174492660146080
559249 180 18335978662653206818
573450 72 18261946376055001440
58051976 100 18407759227137463988
67856867 119 18188209935547793828
7062679 117 18409453596410426892
90127 26 17275105007918457528
9709674 26 18201443536643950894

> <PUBCHEM_SHAPE_MULTIPOLES>
305.55
11.21
2.02
0.99
19.65
0.81
-0.07
2.62
0.4
-3.15
-0.66
0.11
-0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.128

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
170344
  -OEChem-09031415243D

 45 45  0     0  0  0  0  0  0999 V2000
   -0.3342   -0.7378    2.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    3.2608   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -2.8842   -0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.1384   -1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -1.6272   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.0555    0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.4059    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    0.1117    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.2119   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    1.1452    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.5264    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -2.3407    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.5729    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.0242    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -1.5018   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    0.8551   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.9437    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.3141    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -0.4682   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -3.3564   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    3.2257   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    2.1531   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.9279   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.2374    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    1.6202    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.0028    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -2.8361    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.1398    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    2.6704    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.2440    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -2.5209   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.6497   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.2429    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.4838   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -1.3416    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -1.9507    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -0.6941   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -3.9332   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -4.0779   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.8741   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.7089   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    4.2677   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    3.2170   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    4.0355   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -3.2867   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  1  0  0  0  0
  2 44  1  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170344

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
7
21
2
14
10
25
24
18
6
28
11
20
26
19
8
22
15
12
13
3
16
23
1
17
5
9
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.14
11 0.33
12 0.14
13 0.14
14 0.57
15 -0.15
16 -0.15
17 0.33
18 0.33
19 -0.15
2 -0.65
22 0.66
23 0.66
3 -0.65
30 0.37
31 0.15
32 0.15
37 0.15
4 -0.57
44 0.5
45 0.5
5 -0.57
6 -0.81
7 -0.55
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
3 2 4 22 anion
3 3 5 23 anion
6 8 9 10 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002996800000004

> <PUBCHEM_MMFF94_ENERGY>
67.7748

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.012

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18196934585250101918
11370993 70 18341048626748823614
12363563 72 15985104080997986378
12553582 1 17691677205666978443
12596599 1 18262796251003648401
12788726 201 16844753970219971049
14251751 93 18193551164996749157
14251757 17 17842556232530564487
14787075 74 17243862565345709603
17492 54 16966609850191715484
17492 89 18409730668524062719
17980427 23 17902759145980716728
19930381 70 18410012139389753629
20600515 1 17766531596523891336
23419403 2 15103468069609745035
23557571 272 18041848435882087027
23559900 14 18343015562782735366
4280585 95 18126578812823510974
474 4 17386845195719606868
5262128 65 18335144180467013004
58051976 378 18339919415506448530
9709674 26 18410576201381365411
9981440 41 17754733050821498776

> <PUBCHEM_SHAPE_MULTIPOLES>
434.02
7.66
3.92
1.46
0.11
0.5
-0.66
0.22
1.99
-1.14
1.78
-0.59
-0.17
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.198

> <PUBCHEM_SHAPE_VOLUME>
251.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
167683
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7064    1.3125   -0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.3764   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    0.2651   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.9473    0.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6932    0.3049   -0.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5697    0.6108    0.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7871   -0.7489   -0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7273   -2.2555   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.3096    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -2.4716    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -1.6565    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    1.9908    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.7477   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.5025    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.5833   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    1.9810   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -2.5149   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    3.2343    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.8984    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.2522   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.5190    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.9954   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.0875    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -2.3040   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.2853    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -3.5395    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -1.2162    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -2.5838    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -1.2816   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    2.8297   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -1.9652   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -3.2250    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -3.0847   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    3.1351    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    4.1025    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    3.4514   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 -0.28
12 -0.28
13 0.66
15 0.54
16 -0.14
17 0.14
18 0.14
2 -0.57
3 -0.57
30 0.15
5 0.28
6 0.28
7 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 4 5 7 13 rings
5 6 9 12 15 16 rings
7 4 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
50

> <PUBCHEM_CONFORMER_ID>
00028F0300000001

> <PUBCHEM_MMFF94_ENERGY>
37.2442

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18198064878908384409
10967382 1 18410576158404915937
12553582 1 18051694635412877966
13027679 85 18195815299946095409
13140716 1 18410298007759532938
13380535 76 18338234851770747654
14178342 30 17691675693653452168
14790565 3 15523786802660073125
15196674 1 18409449202089385151
15442244 35 18336264518971560010
16945 1 18267875981701622794
17492 89 18408603660695408762
192875 21 18266444443627201438
19591789 44 18410859837354133307
19868273 325 18266462181641810267
20510252 161 18339648931182405978
21029758 11 18197497548425729715
21267235 1 18338243669333331575
21501502 16 18408889546676443238
21524375 3 17972043539195134963
22182313 1 17904461250310054309
2334 1 18338801246256090538
23402539 116 18270388383098569013
23419403 2 17109257039899529180
23557571 272 18270414904758966190
23559900 14 18413384350490457432
238 59 17176551219006678229
2748010 2 18268148832457745691
335352 9 18265615368699423078
352729 6 18338241470336495322
353137 74 18338232640152402833
58051976 378 18124589778317262045
7364860 26 17692531109146424766
7832392 63 17331400870131728377
81228 2 18264499536100781849
8809292 202 18408608049903246746
9709674 26 18271529680595316014
9981440 41 17899699248381304472

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.81
3.3
0.75
3.04
0.32
0.03
-0.28
-1.1
-1.27
0.54
-0.09
0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.806

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
164739
  -OEChem-09031415243D

 26 26  0     1  0  0  0  0  0999 V2000
    2.1936   -0.6746    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.8727   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.7604   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8030   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    0.3703    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    0.4590   -0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2511    0.0703    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.8559   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.1201    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.2469    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.8436   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.5233   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.4781   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.3015    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.2477   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.0929   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7844   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6998   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.1481    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.0802    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7005    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.9252   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -2.5549   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -0.4926    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.7140   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.0794   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
14
12
1
10
8
3
11
9
2
4
7
13
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 0.08
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.4
25 0.45
26 0.45
3 -0.53
4 -0.99
5 0.42
6 0.27
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0002838300000005

> <PUBCHEM_MMFF94_ENERGY>
25.8325

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410280416153633165
12119455 92 13696136449156282427
12138202 97 18272929418747084902
12423570 1 12137939816227791937
12716758 59 18271249326404264839
12932764 1 17967535623131056076
13380535 21 18197787600689429435
13538477 17 17968368060812850386
14325111 11 18410012108992757256
14993402 34 18040996262909853173
15219456 202 17988928851137645654
15775835 57 18040999509863223012
16945 1 18411410748255741467
18186145 218 18199760154155741644
20201158 50 17988650722061953302
20279233 1 17489859428020685082
20510252 161 18343868809765799081
20645476 183 17749389312303759691
20653085 51 18335717000181317145
21293036 1 18411139172846130783
21501502 16 18339640019230917403
22802520 49 17988372446582573036
23402539 116 18339070592503471030
23552423 10 18116989992606308123
23557571 272 18271535259894957348
23559900 14 18201721696691853254
2748010 2 18269552741698336519
369184 2 10737283584227553367
53812653 8 18334573551280689747
77492 1 17749102292571184186
8030462 33 18040714774853113658

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.63
1.5
0.99
0.99
0.1
0.05
0.58
-1.25
-0.84
-0.08
0.79
-0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.484

> <PUBCHEM_SHAPE_VOLUME>
141

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
155774
  -OEChem-09031415243D

 49 50  0     1  0  0  0  0  0999 V2000
   -4.4501    0.2965    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    0.2156   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.4213   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -2.7735   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    3.5878   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -1.2338   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.6059    0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -2.0218    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.7840   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.4478    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -0.5944   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.2492    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -2.2425   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -3.0213   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -3.6233    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.4291   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.3329    0.6796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2290    0.7996    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.9589   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.4550    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    2.0103   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    3.0026    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.5578   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    3.0541   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.1726   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -1.4837   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.8833    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.5192    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -1.5491    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.1545   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.4502    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.1946    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -3.8238   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.5608   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -4.1147    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -4.3779   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.0114   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.1972   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -0.7668    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.1594    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -2.4452    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3912    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.5548    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.6434   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    2.4623    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    1.6237   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    3.3926    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.5905   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    3.5365   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 49  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155774

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
41
99
145
87
52
100
30
84
78
136
97
77
32
68
42
102
75
47
120
117
144
63
82
27
83
35
74
51
9
104
140
61
91
8
113
146
62
88
124
94
67
114
79
34
98
54
143
21
18
19
126
48
147
119
37
7
66
131
112
39
95
64
10
33
133
73
107
43
38
138
108
80
26
85
22
50
105
122
25
121
53
44
58
89
5
59
70
36
14
65
129
118
55
17
93
130
71
72
127
90
56
13
128
16
139
96
142
110
28
46
125
76
49
134
23
135
2
40
92
103
137
20
132
45
60
3
6
57
106
11
24
101
109
111
123
86
12
31
116
4
81
69
15
141
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.3
11 0.28
12 0.28
13 0.69
14 0.27
15 0.3
16 0.27
17 0.28
18 0.28
19 0.08
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
3 -0.36
4 -0.57
40 0.37
41 0.36
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.53
6 -0.66
7 -0.73
8 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
1 8 cation
1 8 donor
6 1 6 9 10 11 12 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0002607E00000001

> <PUBCHEM_MMFF94_ENERGY>
47.8234

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335416829380863032
10708813 3 18198901603020092239
11513181 2 17915456095456775599
12422481 6 17977692839267665929
12539773 59 17632291307023910807
12553582 1 18337676429002935204
12788726 201 18410009923413676976
13075007 39 17896624931943865499
13122387 1 16104730615271482070
13140716 1 18264770046411321810
13402501 40 18335979770575323758
14178342 30 17474944810425086488
14251757 17 17825928365797406157
14765038 42 18199766888902150792
14840074 17 18335433399665364728
15420108 30 17987806198848512419
17093844 170 18336818728328728872
17357779 13 18335413543609490708
19930381 70 18337666516403051871
20621476 7 18410577266585768610
21796203 349 18046662059550990608
22113638 7 18267862963645114710
25265897 201 17201386145672714742
3014063 31 18338792308450084279
3027735 51 18338793408172896945
3052486 1 18190469255790659374
474 4 18411418440279048123

> <PUBCHEM_SHAPE_MULTIPOLES>
449.62
7.7
4.97
1.35
1.15
0.2
-0.01
-1.78
1.62
0.12
-1.01
-0.74
0.3
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.189

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
154417
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.0201    0.0506    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    2.1035   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    2.5649   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -0.3672    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.8416    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4622   -1.4496    0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.4501   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -1.0718   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.1151    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.4119    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -0.0610   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.5237    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.1962    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.1684    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8246   -0.0660    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    2.4693    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -0.6078    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6100   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -1.7404    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.7426   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.3078   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    1.7189    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.4402    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9449   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.7134   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.5339   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.3884   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.0293   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.3423    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.6314    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -2.2087   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.0428   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.3082    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.4388    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.5685    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.1288    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    2.5105    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    3.3436    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.1707    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.1819   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    1.9482   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.1801    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -2.1814   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -3.1887   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154417

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
69
68
28
64
50
18
65
14
8
66
53
30
56
39
24
40
59
70
57
48
36
55
46
49
29
6
37
11
21
63
33
51
62
20
35
9
17
43
2
47
41
58
67
22
10
71
60
42
5
19
61
52
3
32
16
13
23
44
7
45
31
54
27
26
4
38
25
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
11 0.28
12 0.27
13 0.66
14 0.2
15 -0.14
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.68
39 0.15
4 -0.81
40 0.15
41 0.4
42 0.15
43 0.15
44 0.15
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 15 17 18 19 20 21 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00025B3100000001

> <PUBCHEM_MMFF94_ENERGY>
54.6452

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17389956874283588612
10498660 4 8934707894860829146
10616163 171 18053102006112065014
11405975 8 18412546492296263441
11595378 159 15051741879909117698
116883 192 18339640032232032876
12107183 9 17984715415306280401
12363563 72 18338520742342889346
12553582 1 18338241457725809038
12616971 3 18201718462085633059
12633257 1 18272937119855853775
13224815 77 18059292166492445703
13296908 3 18114177570816697993
13533116 47 18272649099749702659
13544653 18 17988637459208139938
13583140 156 15840968010817335593
13675066 3 18060414690470662793
13955234 65 18339926034273059544
14252887 29 18272646819095714546
14866123 147 16976754485688560690
15163728 17 16445906269453180732
15239154 128 11097855168440818911
15422964 175 17985828130043293070
15442244 35 18412546483300367712
15788980 27 18336260171968634847
15848702 151 18201153269753192399
15885798 251 18411704253103525993
17349148 13 17917709093381322795
17492 89 18341329010883611831
17804303 29 18409733919808400905
17818456 19 17559969714099318345
17844677 252 18113902658813928549
1813 80 18187091619851056164
18186145 218 17894346687657647001
19141452 34 18131067113339132903
193927 3 18411144605953607475
19862831 5 14634869712849116982
20281475 54 18201999971216158903
20369508 70 18187640289417948506
20645477 70 18409164441467824930
20681651 13 17487903525990346147
21756936 100 14402610097323651338
221490 88 18336271235857182546
2255824 54 18334297591368943730
23503953 91 17775567541931511619
23559900 14 18413100663204571856
312423 11 18337403676862294265
314173 41 18409453553234257874
3421961 26 18412544301978720650
5104073 3 18341337772932660427
5161694 15 18114178631520645735
5281201 14 18040715887376445413
5924683 9 16844995884701505423
633830 44 18113611296753696913
7064713 232 16773790385651231415
7364860 26 18341613763352554600
8863177 126 17969238874454871579
90127 26 17821726144072823889
9709674 26 18337952401931361003
9841814 1 18260820489317897688
9971528 1 18202278074838857506

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
10.94
2.44
1.23
4.86
0.81
0.14
-4.56
-1.08
-2.9
0.38
0.2
-0.2
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.341

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
136620
  -OEChem-09031415243D

 24 25  0     0  0  0  0  0  0999 V2000
    0.9281    1.7990   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    2.7799   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.9699   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.3493    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -0.6251    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    0.6290   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.4062    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.7069    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -1.7625    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    0.7778   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.7532   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -1.6292    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -0.3618    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.8357    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.6032    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.7280    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -2.7593    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.7637   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.2331    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -2.5157    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -0.2653   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.5280    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.2912   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    0.1704    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 0.71
12 -0.15
13 -0.15
14 0.57
15 0.06
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
3 -0.57
4 -0.54
5 0.03
6 0.08
7 0.12
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 5 6 7 8 11 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000215AC00000001

> <PUBCHEM_MMFF94_ENERGY>
52.3674

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409449184824860142
10967382 1 18338516464312713474
11132069 177 18412257367618775634
11471102 20 18410007775470924063
11543360 7 15575006107903162890
11769659 78 18335698295909946890
11806522 49 18410009978646832439
12032990 46 18410296916811407043
13140716 1 18123179380056151456
14115302 16 17749681765185081207
14178342 30 18049146788362391026
14251717 144 18410854403587630855
14252887 29 18130519590349238446
14576447 43 18127400370709299455
15196674 1 18410573959381647361
15375462 189 18260266352173462187
15442244 35 18121217580661025202
16945 1 18410572877472037828
200 152 18272646848828104415
20201158 50 18334858341808823979
20510252 161 18272087141543434416
20645477 70 18411697707890144351
20871998 184 18130221541103827637
20871998 22 18271535195074705198
21267235 1 18410865355738573742
21296965 67 18411417306528364521
21501502 16 18265056834315149608
21501925 9 18410567384113894906
221490 88 18046912864081707323
2334 1 17762338419805105928
23402539 116 18412254034692615902
23463225 33 18411420630590289734
23557571 272 18201445714429558188
23559900 14 18267013969545090946
25610 137 18409450293026714244
2748010 2 18268142059600320596
2871803 45 18335417941719383342
3091708 16 8993657136973884169
34934 24 18339916116792457487
5104073 3 18411418371484900696
537710 114 18336834181415357772
7364860 26 18197496435681378336
81228 2 18262812747978086433
83771 10 18410012139268394983
8809292 202 18187931719775767651

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
6.92
2.23
0.59
3.2
0.88
0
-3.05
-0.01
0.17
0
-0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.196

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
134551
  -OEChem-09031415243D

 83 89  0     1  0  0  0  0  0999 V2000
   -2.2680   -0.8827    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -1.2321   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    2.4472    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -0.6669   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.4212    1.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.3086   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -1.9002   -0.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.8838    0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    2.5745   -0.0251 N   0  0  2  0  0  0  0  0  0  0  0  0
    8.3701   -0.8061   -0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -1.9927    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2247   -0.9837    0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0694    0.5440   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9384   -3.4771    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    0.5052    1.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0147   -3.2064   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -4.1368    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874   -0.7256   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.2494    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    1.2570   -2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    0.7620    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    2.5828   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    0.2854    3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    2.2459    3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.3863    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.9259   -0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4160    1.4863    0.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402    2.1916    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    3.5668   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    2.3086   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    0.0508   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.1700   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    1.8120   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.0603   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944    0.6517   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734   -0.6486   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    3.0144   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -1.5523   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591    0.5327   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -2.4372   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -2.9255   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -3.3472   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.7520    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216    1.1632   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -3.7931    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.7455   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -3.1733   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -3.4767   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381   -4.1498    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -5.1640   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736    1.4641   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    0.5984   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.1901    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.6738   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.1714   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    3.0470   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.7908    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    0.4717    4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.8043    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.6674    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    2.3681    4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    2.8598    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.1493   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    1.4947    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    2.0534    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    3.0209    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426    3.1623   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    3.9808   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    4.4205   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    1.2890   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    3.0729   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.6251   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -1.1628   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    2.7016   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    2.0149   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    3.7175   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    3.5704   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.1866   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.2662   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.8269    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045   -1.1864   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -3.6361   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -4.4098    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  2  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 81  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 63  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 73  1  0  0  0  0
 33 35  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 36  2  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 36 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 41  2  0  0  0  0
 39 79  1  0  0  0  0
 40 42  2  0  0  0  0
 40 80  1  0  0  0  0
 41 42  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134551

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
9
11
3
5
7
12
6
4
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.56
10 0.03
11 0.3
12 0.86
13 0.36
15 0.64
16 0.3
18 0.57
19 0.57
2 -0.68
25 0.57
26 0.2
27 0.41
28 0.27
3 -0.57
31 -0.17
32 -0.29
33 0.18
34 0.03
35 -0.18
37 0.27
38 -0.15
39 -0.3
4 -0.57
40 -0.15
41 -0.15
42 -0.15
5 -0.57
54 0.37
55 0.4
6 -0.66
7 -0.66
73 0.15
79 0.15
8 -0.73
80 0.15
81 0.27
82 0.15
83 0.15
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 cation
3 21 23 24 hydrophobe
3 22 29 30 hydrophobe
5 1 6 12 15 19 rings
5 10 35 36 38 39 rings
5 7 11 14 16 17 rings
6 27 31 33 34 35 36 rings
6 34 36 38 40 41 42 rings
6 6 7 11 12 13 18 rings
6 9 26 27 28 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00020D9700000002

> <PUBCHEM_MMFF94_ENERGY>
179.7094

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.889

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9511463337813017710
10554248 39 15140948548969725618
11007060 377 18334582360543905570
11062273 23 15841003174273706131
117089 54 18047194334932989907
12106331 60 17346326964444977340
12166972 35 18272931639688983608
12645989 146 18335423452510688116
13560911 43 18334292102053041394
13636023 20 18261667100439163312
13690498 29 18337104661719239975
13782708 43 18342173418348232270
13811026 1 18409443688084574078
14068700 675 17203604913256825305
14118638 360 18272939353734303984
14340393 91 18409728477942353953
15064986 266 18408606955519743765
15082195 135 17896323682801171636
15183329 4 18261388927917645842
15328829 1 17989204868028847940
15361156 5 17749401347224117004
15448158 6 17911232042804175263
19304152 47 16082212862718718261
19958102 18 18409162234013078903
21033650 10 17676200248066020105
21223535 225 16081360822082699878
21756936 100 16877949283199600401
22393880 68 18260540125983381331
23559900 14 18412256268091395289
3504750 166 17983867688100075104
4015057 19 18262248810588564304
4098825 35 18408321060388845245
42767 28 18260820514671294603
437795 70 17603863386279489348
439807 62 18342178916149581411
484985 159 18060707187061773763
497634 4 18341617022852839617
5028188 123 17916606246019757604
5080951 261 16343138013954917121
508706 21 17240205421714775644
513532 50 18261662749927378088
531348 171 18260829254649809539
57527295 17 17822003182084347088
6086070 43 18187918474650547232
70634741 139 18412824698607812762
77296 10 18410011065642667836

> <PUBCHEM_SHAPE_MULTIPOLES>
810.09
21.71
4.28
2.07
28.73
2.06
-1.81
11.41
9.23
-3.25
0.94
-3.72
-1.35
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1798.398

> <PUBCHEM_SHAPE_VOLUME>
428.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
131204
  -OEChem-09031415243D

 33 32  0     1  0  0  0  0  0999 V2000
    1.1437   -2.2261   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    2.1521   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.1191    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.2478   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.5350    0.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.0675   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.8193   -0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0633    1.4669   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -0.4776   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.4650    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.5078    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.0294    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.3094    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.4371   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.5996   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.8143    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.7733   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.5559   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.0242   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -0.2170   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.0019    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.5446    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.1516    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.9825   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.0996    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.9170    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -2.4755    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.7545    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.7070    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.1206    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.4842   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.0164   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    0.1799   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131204

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
34
79
81
101
86
74
96
42
75
31
55
68
9
54
19
100
70
12
69
102
98
77
66
103
36
32
11
35
10
20
58
67
44
51
82
73
29
53
63
94
4
38
41
65
90
87
21
27
48
72
8
59
14
52
71
64
39
60
17
23
92
47
3
88
80
40
13
89
99
5
33
2
25
56
24
37
46
62
85
30
57
16
76
43
91
26
61
7
6
49
93
28
84
15
50
18
95
45
78
83
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.57
12 0.3
14 0.28
2 -0.68
24 0.37
27 0.4
3 -0.57
30 0.4
33 0.4
4 -0.68
5 -0.73
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002008400000001

> <PUBCHEM_MMFF94_ENERGY>
23.3404

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18060702810020372933
12138202 97 17968676989310350219
124424 183 17458347403293853648
12500047 106 16298677160603025307
12932764 1 17822023011731957443
13675066 3 9799694788107356599
13705890 14 16343707590926194364
13922767 16 17749665208059437104
14251717 144 18342454850539047261
14252887 29 11527946746557923308
15775835 57 17168152234075357979
16945 1 18338526239616022874
18186145 218 18260839193431083249
18915474 69 17632571673988483359
19422 9 17203618055756199045
20606313 2 18408882949200793589
21499 59 18339926020907842981
21524375 3 18410012182392329768
21639500 275 18410007753991092109
22096605 113 18410293622777193449
22892500 29 17676482848001817980
23402539 116 18200875067541424736
23402655 69 18199194996742299269
23557571 272 17274533214052439129
23598291 2 17699017180052648071
2748010 2 18121241988943947712
3060560 45 18412267216205691046
3248919 1 18340774749716855195
3286 77 18187355485467036932
53428517 58 18272650160369124487
548570 60 17022618680706225109
581208 293 18272087184245024701
633830 44 18339375088600073873
7832392 63 17839474288452981177

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.53
1.6
1.24
8.05
0.18
-0.12
1.22
2.43
-1.41
0.05
0.04
-0.23
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.235

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
126941
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
    6.6948   -0.3640   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.2752    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1271   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -4.4354    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -3.2077    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    3.0043    0.4138 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7291    0.6932   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.7691    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.5736   -2.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -2.4846   -1.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.5150    1.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.5693    2.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -4.4229   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    0.2330   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888   -0.9118    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.6776    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -2.2029    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.8117   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.0337    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.6911    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.1543   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    2.8791    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.1094   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.8323   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.5571    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.3764   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    3.5500    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -3.2966    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.7122   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5165    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.2067   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.2314    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.0753   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    1.0833   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.5609    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -1.1542    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -2.5956   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.9915    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.1981   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    3.4144   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.1795   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.9851   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2833    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4582   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.7170    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    3.7304    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    4.5128    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    2.8552    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    1.1749   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.5696   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -5.1528    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.1083    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.1910    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.9084    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -4.8869   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 33  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126941

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
111
114
156
140
74
139
4
60
78
95
103
134
85
23
11
99
112
133
9
123
122
129
137
22
36
120
43
24
144
71
81
113
68
97
29
158
17
121
62
157
142
107
44
130
87
56
141
28
98
102
63
86
5
162
83
41
155
126
154
73
149
117
30
55
61
148
40
42
163
39
150
100
127
10
7
138
110
2
34
128
67
19
32
52
14
48
33
72
91
37
104
125
70
90
35
106
88
8
105
59
108
79
143
92
27
82
101
13
25
53
76
20
57
151
119
118
15
50
47
131
146
96
64
49
51
147
77
31
58
132
3
16
136
80
160
89
135
161
12
38
65
145
94
116
153
18
75
46
66
93
84
21
26
6
45
159
124
152
54
115
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.65
10 -0.62
11 -0.62
12 -0.9
13 -0.9
14 0.36
16 0.1
17 0.06
18 0.51
19 0.09
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
26 0.17
27 0.37
28 0.66
29 0.16
3 -0.57
30 0.31
31 0.62
32 0.41
33 0.72
39 0.37
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.5
51 0.5
52 0.4
53 0.4
54 0.4
55 0.4
6 -0.84
7 -0.73
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 acceptor
3 1 3 23 anion
3 4 5 28 anion
4 10 11 13 33 cation
6 10 11 30 31 32 33 rings
6 16 19 21 22 24 25 rings
6 8 9 26 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
0001EFDD00000001

> <PUBCHEM_MMFF94_ENERGY>
110.3459

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17129022659874941968
10169797 241 18201998855083948306
10622 236 18189330187287422298
10928967 22 18271240637675109975
117089 54 18194411219324239399
11796584 16 18271530771786378700
12422481 6 16845307037369585493
12633257 1 14978844375753649257
13103583 49 17702683166974245793
14480069 147 18186807937108239819
14950920 106 16845015744382336225
15250474 111 18264488378403474498
15320291 9 18048589326808630931
15669420 48 16517107308961584244
15728490 83 18337673023151996187
17909252 39 18411412934399506978
18393751 57 10519705644425683565
20775530 9 18342457079648192605
21599406 157 17530966865243796390
25222932 49 18342165679814151748
2748736 6 9079122124424464982
2838139 119 11242244207879267612
3383291 50 17488449803308148581
3737641 26 18200030780119188465
437795 163 18408600332928574154
439807 62 18260267425856977691
463206 1 18050845520894988608
474113 269 17630325466977261007
484985 159 18412829071591414817
50009960 94 18119778410593626690
5104073 3 17917424298780723128
6201320 221 16690464194269885679
6201460 15 18116703024383108290
6431902 208 18410284813841493338
7970288 3 18266174131518692355

> <PUBCHEM_SHAPE_MULTIPOLES>
609.93
16.75
5.53
2.21
10.56
3.64
0.55
17.57
1.4
-1.98
-2.8
1.02
0.21
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.094

> <PUBCHEM_SHAPE_VOLUME>
331.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
121928
  -OEChem-09031415243D

 48 49  0     1  0  0  0  0  0999 V2000
   -2.0219   -0.4814    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.7516   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.8245    1.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -0.5356   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -3.0387   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -4.6757    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.4270    0.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    1.1962   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4903   -0.1555   -0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6212   -1.0424   -0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5441    0.8722    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8697    2.3178   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -2.5062   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2856    1.9181   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    3.8335   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -3.3214    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.3971   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.0564    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    0.8969   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    1.3190    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -0.9405    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    1.9913   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.2017   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.9459   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.9334    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -2.6363    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    2.3151    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.2635   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    0.8273   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    4.1105    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    4.2564   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    4.3037    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -2.9502    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -3.3104   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4564   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    1.3937   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.9277   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.0713   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.1445    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.8930    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.9895   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -5.1674    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.3397    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.3466   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786    1.0033    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -1.2220    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -1.0641   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6737    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121928

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
44
39
42
30
19
52
60
4
62
50
28
13
61
49
43
29
36
22
59
20
26
25
53
12
33
40
16
6
23
38
58
17
57
54
51
56
18
15
48
55
24
11
34
1
31
45
64
35
32
5
41
14
46
47
10
7
3
27
9
37
8
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.56
12 0.56
13 0.28
16 0.28
17 0.28
19 0.27
2 -0.56
20 0.27
21 0.27
3 -0.56
37 0.4
4 -0.56
42 0.4
5 -0.68
6 -0.68
7 -0.81
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 cation
3 12 14 15 hydrophobe
5 1 8 9 10 11 rings
5 2 3 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001DC4800000002

> <PUBCHEM_MMFF94_ENERGY>
60.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.645

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905609152813011251
11056379 131 18337965600909167774
11101153 10 17903078069094181692
11265709 11 18048884283950739011
11357001 24 18339082712637819126
11405975 8 18409725133143921170
12107183 9 18119238473217031634
12500047 106 18341326717634196064
12523318 42 18268414893466997986
12616971 3 17385443229212521308
12643181 29 18268435634371005086
12788726 201 18337935887977656963
13004483 165 18123469650767577543
13052359 8 18408604777570644975
13140716 1 18124041392740346715
13583140 156 17846210103633872928
13955234 65 17545050299515606537
14178342 30 18408328804526324374
14508225 48 18125708239572603487
14844126 61 18263926703417725802
15042514 8 18336834203227927707
15230672 131 18119821218891952886
15842332 3 17751099083355502444
17093844 174 18343295973630832776
17539 30 18268984457311378183
17844677 252 18340211903570915196
17980427 26 17763171450060512437
200 152 11023811878068095308
20101258 96 18193284219799670088
20645477 56 18412829062463429428
20645477 70 16558475167716478724
21065198 57 18411136936033508152
21426921 1 18337953497474698670
21650355 55 18194406812450020507
22224240 67 18342185415131322617
23402539 116 18341886407681066413
23419403 2 17201628081733924723
23557571 272 18272375304079591356
23559900 14 18267573792461718432
23598288 3 18042140888805579721
2748010 2 17976010603598579311
283562 15 18263074582249200818
3091708 16 9055603600923880267
3759504 43 18411416172414275500
4214541 1 18411699903092828676
4409770 3 18334851766941997999
532947 4 17836652924689550334
559249 180 18339073792803115626
5924683 9 18336543919362846818
59755656 520 18337666412875177956
633830 44 17699856111630048253
77188 2 17833551580402225071
81228 2 18269571588020300875
9981440 41 18191874418360152881

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
10.63
4.53
0.94
25.74
4.2
-0.03
-5.58
-0.95
-7.21
-0.16
-0.48
0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.817

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
115244
  -OEChem-09031415243D

 23 23  0     1  0  0  0  0  0999 V2000
    1.6324    0.5175    1.1241 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.6414   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.6311    0.0346 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.0218   -0.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3405    0.4771    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.4488   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.7674    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -0.9674   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.8986    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.0506   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -0.5278   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    0.4188    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.3289    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.6067   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    2.1319   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    2.5524    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.1360   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -1.3421   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -0.0669   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.7361   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -2.2888    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.6201    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.6698    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
115244

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
10 0.91
2 -0.9
3 -1.01
4 0.4
5 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 10 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001C22C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.569

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10276773415627226053
13024252 1 12468650433945813596
137420 1 12294279860060167861
16945 1 17987799601050875413
18185500 45 18042696180790127314
21040471 1 18049720715719580892
241688 4 18412544292866630953
24536 1 18265342891636882158
29004967 10 17984128529294324407
369184 2 16200144361845377110
5084963 1 18270686363465799304
54338 74 18261100906999553257

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
2.47
1.76
1.13
1.11
0.03
0.06
-0.5
-0.26
-0.66
0.13
-0.13
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.209

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
115163
  -OEChem-09031415243D

 63 65  0     1  0  0  0  0  0999 V2000
    1.1389    1.1139    0.4864 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -3.1158   -0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -1.0411   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -1.4925    1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -0.8052   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    0.8841   -1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.2606    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.0619   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -0.4520    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.5185    1.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6531    0.9743   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.5259   -0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1219   -1.5550    0.8679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702   -2.2128    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.8407   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.4785    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.0792   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.8974    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.1414   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798   -0.3234    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103    0.9622   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.0925    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133    2.2150   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    2.1284    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.5382   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    1.0610    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    0.3962   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375    2.4169   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.2912    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.1660    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.5044    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.7469   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -2.2128    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    2.9004   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    1.5403   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    1.7555   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    2.5179    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.4530    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.8741    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.1145    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    0.1746   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -1.0541   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -1.0333    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -0.5941    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    0.5752   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    1.2440   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.4089    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    1.0863    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    3.0640   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    2.4412   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1123    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009    1.9221    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -1.5211   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -2.5855   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413    2.9221    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    2.2954   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    3.0840   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    1.9562    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    0.3552    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353    1.7544    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991   -0.7939    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129   -0.0538   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    0.6450    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115163

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
77
15
27
65
44
33
57
23
61
64
22
95
83
62
16
52
17
42
53
63
70
76
37
19
34
45
28
86
20
43
5
91
99
8
35
24
26
3
69
58
46
72
54
51
97
18
96
78
79
7
60
73
13
71
98
59
75
21
67
10
36
93
25
100
66
55
41
31
84
29
68
50
47
4
82
88
92
30
90
94
89
11
56
48
39
87
74
80
9
49
40
81
38
32
2
12
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.34
14 0.58
17 0.66
18 0.44
19 0.37
2 -0.57
20 0.37
25 0.56
26 0.06
27 0.66
3 -0.43
4 -0.57
40 0.06
5 -0.43
6 -0.57
7 -0.59
8 -0.74
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 6 acceptor
3 11 15 16 hydrophobe
3 8 9 18 cation
4 26 28 29 30 hydrophobe
4 7 10 13 14 rings
7 1 7 10 11 12 13 14 rings
7 9 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001C1DB00000001

> <PUBCHEM_MMFF94_ENERGY>
72.795

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16877948243168037996
10066227 112 18130783460545036313
10692045 39 13623521347394723918
10906281 52 18410018710547733315
11135609 187 18343020030081388938
11456790 92 17603574224166042896
12166972 35 8070022281360259510
13533116 47 15719659971626181250
13782708 43 10952047848996697642
13914758 101 12463577261958201971
14251764 18 18410292532330065559
14790565 3 18412544318583661057
14840074 17 18334858316012406349
14849402 71 18335986466888956133
14856354 85 17530687632567295219
15064981 194 18045801223998485358
15183329 4 18342460347965473365
1601671 61 18341889658971445479
16994733 274 18260828189461426057
20567600 75 15338841945275112949
21298829 104 18261958556962665436
21304303 64 17821731654125403773
21521721 280 18411136948427696040
23559900 14 17846205700617343961
23569943 247 9078304135451291044
24771293 8 18339633568733734612
3383291 50 9079113354191456852
350125 39 18411976975190445744
397830 11 15357988901112168992
4340502 62 16081367441049503658
437815 12 15267339626099801739
59682541 52 16415207758887335230
59755656 215 16702024145014489478
6328613 192 18343021082148241089

> <PUBCHEM_SHAPE_MULTIPOLES>
576.95
22.04
2.49
1.48
2.85
0.25
0.19
-12.93
0.25
0.36
0.23
0.35
-0.3
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.094

> <PUBCHEM_SHAPE_VOLUME>
339.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
108107
  -OEChem-09031415243D

 36 37  0     0  0  0  0  0  0999 V2000
    5.2794   -1.9997   -0.9050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.0107   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.2314    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.9051    0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.7840   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.6759    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -3.0558    0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.5837    0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    0.7377   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.4083    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -1.4430    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    0.3871    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.2599   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.2925    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.7201    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    0.0727    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    1.4962    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.3472    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.7002   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991    1.5038   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    0.6039   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.6042   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.8235    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.2939   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.2752    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.8788   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -1.9099    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    1.9733    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    0.8226   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510    2.2515   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -3.5404    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -3.6051    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    3.4496    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.6512    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.0884   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.6387    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108107

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
13
24
38
43
12
36
37
18
22
9
16
40
42
39
33
32
35
10
47
41
31
14
26
48
21
2
29
46
25
11
5
30
3
44
19
15
27
4
28
6
20
7
45
23
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.14
11 0.39
12 -0.15
13 -0.15
14 0.4
15 0.56
16 0.54
17 0.41
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.41
22 0.49
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.4
32 0.4
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.7
5 -0.62
6 -0.62
7 -0.85
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 donor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 6 9 21 cation
6 10 12 13 18 19 20 rings
6 5 6 14 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
54

> <PUBCHEM_CONFORMER_ID>
0001A64B00000001

> <PUBCHEM_MMFF94_ENERGY>
74.4109

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.792

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18187086195703279732
10835480 77 18340484582101312280
11089746 13 17989203772047256984
12596602 18 13334741210976154957
13533116 47 17917431978487728514
13544592 145 18408046212652388246
14848160 23 12247679361671640125
15003188 100 18337100268099272989
15183329 4 18343584014457394055
1601671 61 17603865598113267325
17349148 13 13326580695345355307
17780758 139 11602816887941442927
18222031 100 14261636131820380490
19489759 90 14979961358980824259
200 152 17418379103235986587
20281389 69 18040996254351781121
20832881 197 18337392643502741586
21033648 29 18262512701758012425
21279426 13 18410016502871168070
21421861 104 17677033678285745282
221357 26 18342171137858248525
2215653 11 18271812311171280958
22289505 5 18342740736958860708
23198884 109 17989202638803346117
23402539 116 17918276445998014969
23402655 69 18343863337718825439
23559900 14 18271525385775362264
2838139 119 18273213089001027969
293599 30 18260547822828655987
29717793 49 17632583717124344846
3004659 81 18261679186662094310
335352 9 18410295796553086254
3459 83 18059017176832319687
38695281 34 18272933791446623439
5104073 3 18188205502312811162
5385378 56 18115027386268546395
59124914 9 18337110069087918529
59755656 215 18262238807050334926
59755656 520 18409731760189379059
6328613 192 18262806284443053444
633830 44 18335975454254900471
9996256 80 18410577331749198123

> <PUBCHEM_SHAPE_MULTIPOLES>
413.88
16.47
2.32
1.03
3.31
0.55
-0.22
-5.09
-3.78
-1.09
0.49
1.28
0.04
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.544

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
107751
  -OEChem-09031415243D

 50 51  0     1  0  0  0  0  0999 V2000
   -4.7614    0.0145   -0.0041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.4959    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.1333    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -3.9457    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -0.4252   -2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.7099    0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4312   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9405    1.8492    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.0856   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    2.3694    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6218    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    3.0814   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    2.1264    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -2.8318    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5625   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    2.6076    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.3256    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -3.0435    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.3091   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -2.2682    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.1970   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -0.4280   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -1.4410   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.0297    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.4455   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.0253   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    0.7876   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.3844   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.8970    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.5486   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -0.8919   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.8280   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.7362   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    3.2685   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    1.5791    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -3.7216    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -2.6981    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    4.1199   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.4244    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    3.6993    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -2.1795    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -3.2598   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    0.5073   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -1.2563    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0585   -0.6307   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -2.3971   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.2264    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -0.6301   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    1.9856   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    1.5631   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107751

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
402
711
535
366
24
770
612
258
583
558
175
376
588
439
661
657
316
67
446
194
27
318
369
235
330
82
563
319
61
325
50
445
748
655
177
199
490
544
283
125
346
73
83
447
772
434
398
128
339
622
524
198
6
143
265
666
310
591
40
295
547
562
505
560
523
248
372
9
561
530
541
603
693
314
663
111
298
244
70
26
99
453
736
641
78
380
192
34
455
477
1
457
124
100
158
178
33
269
462
654
307
7
230
275
708
81
156
782
781
616
277
98
12
571
673
137
742
333
649
151
212
608
503
56
293
69
23
606
397
146
11
694
171
611
704
49
141
251
399
539
5
8
596
714
502
699
197
79
153
35
432
684
589
126
219
671
38
585
635
404
529
211
19
122
328
65
390
564
567
46
395
384
22
579
363
465
39
161
109
60
334
485
370
200
342
29
134
267
105
368
208
254
458
28
121
16
364
268
389
383
475
280
25
247
241
107
557
113
617
148
164
103
312
435
201
537
21
276
754
88
193
650
629
210
451
118
550
188
582
84
136
272
231
173
207
776
426
311
3
80
653
746
717
278
279
499
52
509
57
287
62
519
17
337
632
573
215
646
628
601
181
394
157
448
427
549
59
441
491
149
238
407
286
37
133
250
437
745

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.37
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.36
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.65
2 -0.57
20 0.42
21 -0.14
22 0.06
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
33 0.37
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.73
7 0.06
8 0.14
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 6 donor
4 1 7 8 9 hydrophobe
6 10 12 13 15 16 17 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001A4E700000002

> <PUBCHEM_MMFF94_ENERGY>
57.4497

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335435590167393902
11135609 187 18334294284065453365
11408170 132 18190435244598634621
12166972 35 17823966836932536874
13122387 1 18338815484758277632
1361 2 17917712434818465486
13617811 41 18040710398983689789
14931854 50 18337966618679052980
15322687 12 18188211012887758996
15328829 1 17775016670095845457
16989378 47 17986931116547792103
17492 54 18334022708982572008
1813 80 17845920845955064487
19026451 147 18341324501346974022
19311894 1 17262176731182330214
19319366 153 18260820480159211635
20775438 99 17842250826038636543
2132832 1 17755004312091854522
23559900 14 18267302225869395853
3534868 343 17976249141761494855
437795 51 18335426811581243083
469060 322 17027452206968066018
484989 97 18189064251296881035
6669772 16 18267009747091091989
70251023 43 18055077566588409742

> <PUBCHEM_SHAPE_MULTIPOLES>
531.04
11.86
4.44
2.22
17.86
0.77
0.54
-3.39
10.36
-3.63
-2.84
-0.97
-0.42
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.573

> <PUBCHEM_SHAPE_VOLUME>
306.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
107715
  -OEChem-09031415243D

 86 93  0     1  0  0  0  0  0999 V2000
   -1.6321    2.4252   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.2543    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.4647   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747    0.0555    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.6392   -1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.6569   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    1.9323    0.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -2.5536    0.5609 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1228    0.8800   -0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768   -0.5271    0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    2.6752    0.5750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7388    1.7647    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9998    1.5015   -0.9627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9558    3.8633    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.1127   -0.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4248   -0.2525    0.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6465   -1.8042    0.2420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0643    2.7499    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.4336   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    4.1448    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.5914   -0.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2252    0.2624   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.6266    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    2.2275   -2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.0735   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -2.3733    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    0.5370    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.4476    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.1418   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -0.1459    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -1.5003    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    3.2753   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    2.8839   -2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -4.0001    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433    0.4564    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017    1.8983   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -2.4707    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486   -1.7174    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    1.8047   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    2.5125   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -2.5786    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -3.2953   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1585   -3.5276    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -4.2441   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9934   -4.3602   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    3.0597   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    4.7215    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    3.6103    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -0.2874   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1327    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -1.9167   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736    2.7136    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    2.3416    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    4.6952    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    4.7290    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -0.4681    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.2614   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    1.3038   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    1.5242   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -2.6397    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2645   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.2544    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -3.3824    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -2.4290    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -1.8468    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -1.3175    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.9820    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    2.8208   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.8101   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    4.0205   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    2.1506   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.3874   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    3.6397   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -4.4311    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -4.2505   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -4.5106    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    2.5076   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -2.6004    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0783   -0.3966    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    2.2884   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    3.5705   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -1.9953    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -3.2115   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0373   -3.6299    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -4.8928   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7500   -5.1017   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 67  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 29  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 62  1  0  0  0  0
 10 35  1  0  0  0  0
 10 38  1  0  0  0  0
 10 79  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 46  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 16 50  1  0  0  0  0
 17 26  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 31  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  2  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 38  2  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 36 77  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 38 78  1  0  0  0  0
 39 40  1  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 43  1  0  0  0  0
 41 82  1  0  0  0  0
 42 44  2  0  0  0  0
 42 83  1  0  0  0  0
 43 45  2  0  0  0  0
 43 84  1  0  0  0  0
 44 45  1  0  0  0  0
 44 85  1  0  0  0  0
 45 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107715

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
31
11
25
38
23
14
32
33
24
39
30
10
5
36
37
28
7
20
22
41
40
4
12
3
34
15
6
2
17
16
35
18
19
13
9
21
26
27
8
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 0.03
11 0.3
12 0.86
13 0.64
15 0.36
16 0.14
17 0.27
18 0.3
19 0.57
2 -0.68
21 0.06
23 0.57
25 0.27
26 0.18
27 -0.14
28 0.14
29 0.57
3 -0.57
31 -0.18
34 0.27
35 -0.15
36 -0.15
37 -0.14
38 -0.3
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 -0.15
45 -0.15
5 -0.57
6 -0.66
62 0.37
67 0.4
7 -0.66
77 0.15
78 0.15
79 0.27
8 -0.81
80 0.15
81 0.15
82 0.15
83 0.15
84 0.15
85 0.15
86 0.15
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
1 9 donor
3 24 32 33 hydrophobe
5 1 6 12 13 19 rings
5 10 30 31 35 38 rings
5 7 11 14 18 20 rings
6 16 17 26 27 30 31 rings
6 27 30 35 36 39 40 rings
6 37 41 42 43 44 45 rings
6 6 7 11 12 15 23 rings
6 8 16 17 21 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001A4C300000001

> <PUBCHEM_MMFF94_ENERGY>
130.5717

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.898

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18263923413737125211
11497681 19 18335978757438022990
12013929 94 18267307710969653978
12144600 37 18201729423111627118
12218070 45 18410013256018694055
12522641 126 17897448522009334756
13782708 43 16372123280052982242
14068700 675 18338800147387975927
14394314 77 18114179709857916025
14400156 188 17765435735935652027
14856354 85 18060696182574787477
15361156 5 17896056359583061766
15911013 46 18264487463391162203
17686467 74 18261671579768182458
19304152 47 13470424262054825363
19315958 150 18197503926752948785
19611394 137 18202003265414078897
21130935 74 18411979131933954482
21136928 87 16829546341609273393
21792965 184 18336279984578730036
3383291 50 16081387227410546489
3663271 9 18410012118110044072
397830 11 18201164277996965502
4073 2 18341616958096124930
4144715 1 17986400988206606680
4461854 278 18198633313583665486
4625314 4 18336543820578514550
4756261 7 18340486785012866452
4760202 70 18116154553269615942
5028188 123 18340498803075256868
57527293 21 18188207590099432760
6691757 9 18200879479528159001
68570916 9 18410013221911435624
9555976 147 18201734937390998057
9896288 288 18272937103029399287

> <PUBCHEM_SHAPE_MULTIPOLES>
871.83
25.75
5.68
1.71
34.37
1.6
0.84
11.18
-9.51
-11.03
-0.28
-2.07
-1.49
-4.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1938.652

> <PUBCHEM_SHAPE_VOLUME>
458.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
104845
  -OEChem-09031415243D

 56 59  0     1  0  0  0  0  0999 V2000
   -0.1968   -2.5312   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -0.1006    1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -0.1432   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.0356   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4291    1.0705    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7064   -0.2561    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2958   -0.1489   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1718   -0.3433   -0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9093    0.9696    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7684    2.2981    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2384    0.6977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3380    2.2602    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.4080    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.2342   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.4915   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -1.5315    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.7543    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    0.9754   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.5155   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.3013   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -1.5469   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -0.2286    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8184   -0.5214    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.7684    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.0148   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.0587    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.1999    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.0186    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    3.1830   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    2.4407    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    0.0944    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    3.1417    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.5436   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -1.4060    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.3103    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    3.1241   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    2.2796   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.4931    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -2.4922   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    2.0138   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    2.2503    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.8973    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.9902   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.2730   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.4688   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -0.5046   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.5682   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -1.1775   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.4500   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.7804   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -2.3605    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661   -0.2546   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -1.5258    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -2.5142    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -2.1852    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    0.7307    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 56  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104845

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 0.06
13 0.06
15 0.45
2 -0.68
22 0.28
23 0.45
24 0.06
3 -0.57
56 0.4
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
5 5 7 11 12 17 rings
6 4 5 6 7 13 15 rings
6 4 6 8 9 10 14 rings
6 8 9 16 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0001998D00000001

> <PUBCHEM_MMFF94_ENERGY>
79.3488

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16607431772440459325
10967382 1 18411415111615498925
11578080 2 16590542346329761639
12011746 2 18409161117753773839
12166972 35 17748830721799874396
12236239 1 17676209048453483492
12403259 226 18408876339488977940
12403259 415 18412537717615111792
12422481 6 18272373018697969403
12592029 89 18411982421214212930
12633257 1 17704071823688553305
12788726 201 17917444128607714408
13140716 1 18339643467936526115
13224815 77 18411134753535961597
13288520 33 18410292484742598836
13675066 3 18130782390923839888
13862211 1 18410848863106212235
14178342 30 18126850387183010376
14223421 5 18337108939458765357
14341114 176 18407761438998103128
14790565 3 18339367468996164536
15196674 1 18410570725329549153
15209289 33 18408319982067197850
15788980 27 18186800283634455059
1601671 61 18412829062056864274
16945 1 18409158896506660325
17349148 13 17967532363435286930
17804303 29 18411136948121890004
1813 80 17385719231314363252
18186145 218 18260535758286568676
19141452 34 17846779641581973071
19591789 44 18411132575713112547
200 152 18273209807302849585
20028762 73 18202275944066379895
20261772 1 18342173388331011947
21033648 29 17895736478818964420
21267235 1 18409736157328074155
21682296 61 18057328288576215950
22182313 1 17986676969714339974
23402539 116 18272080617319319614
23522609 53 18121250690369354724
23557571 272 18272656714188778260
23559900 14 18409722984917020208
296302 2 12247679383040981477
3004659 81 18187647960799445830
335352 9 18410570660852136620
34934 24 18338510851412793957
350125 39 18410293597039336952
3680242 22 18410578344669916162
4214541 1 18409445856336326273
4340502 62 14836409150511678791
465052 167 18333737926590964818
5104073 3 18342455988578540531
542803 24 17313104146294687196
59755656 215 18337392638875568846
9709674 26 18264207083208754891

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
10.87
2.34
1.1
1.2
0.44
-0.24
-2.24
2.24
0.23
0.09
-0.24
-0.2
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.916

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
104838
  -OEChem-09031415243D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.9571   -0.7478   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -2.0933   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    1.5454    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    3.0473   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.1400    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.6474   -0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.4415    0.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727    0.1637    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.7218   -0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9790   -0.6941    0.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7602   -1.5035   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.7225    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.7475    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2990    0.7530   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -0.4196   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.2465    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    2.0251   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.2005    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -1.5891    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8997   -0.6393    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.7124   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.3940    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -2.2460   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -2.0066   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.1395   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -0.3948    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.8155    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.8091    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -2.3731   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.3548    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -2.0433    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    3.9204   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -1.8640    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -2.4597    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.6329    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9257   -0.1716    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458    1.1229   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104838

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
51
37
79
77
30
34
57
47
62
15
75
78
54
14
1
72
42
10
3
33
59
64
29
12
70
36
24
58
50
6
7
35
60
39
16
40
32
67
66
69
44
76
55
65
43
38
63
68
61
28
11
56
8
23
9
71
45
48
25
31
27
73
74
13
22
26
18
46
5
21
53
4
19
17
41
52
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.33
10 0.05
11 0.14
12 0.58
13 0.28
14 0.12
15 -0.04
17 0.71
18 0.23
19 0.25
2 -0.68
20 0.44
29 0.4
3 -0.57
32 0.5
35 0.06
36 0.4
37 0.4
4 -0.65
5 -0.57
6 -0.39
7 -0.7
8 -0.85
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 4 5 17 anion
3 7 8 20 cation
7 6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001998600000002

> <PUBCHEM_MMFF94_ENERGY>
64.7963

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17632572760720898615
11646440 116 18340781394579810731
11796584 16 17022905674700333971
12251169 10 17917711322685783238
12507560 18 17968098633773065779
12633257 1 18334869350511454739
12670546 177 7925915876228234171
12730499 353 8790884094683008973
13140716 1 18198897205380107486
14790565 3 17400364941235406500
14911166 2 7853572417973400670
15042514 8 18192712246114756380
15238133 3 18260840284737638749
15475509 84 17988648471204257041
15527383 91 18343018917278696626
15885798 251 18333450954272191517
16945 1 18129360735996649134
19784866 240 16805604733400230842
200 152 14923940129164964214
20739085 24 18340488975383162980
21637258 2 16805311219450900018
22182313 1 18129385890807745087
23184049 59 18201720686393499895
23227448 37 10087052177580601610
23402539 116 18343015601986314215
23402655 69 11025788812938645335
23559900 14 18260834846713027107
23622692 88 17203330026601353006
23845131 108 17334784080465044593
2748010 2 18269814502859892660
3323516 105 7925639877972895123
33382 64 16226037864958794930
351380 180 18060139843024336643
5104073 3 18197765628043231074
59755656 215 18261958440439528151
59755656 520 12967124999697759805
69474 34 18201433713821694641
9971528 1 18410009983405925965

> <PUBCHEM_SHAPE_MULTIPOLES>
377.02
11.76
2.19
1.16
13.51
1.47
-0.04
-4.76
-4.75
-0.56
0.22
-0.47
-0.07
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.831

> <PUBCHEM_SHAPE_VOLUME>
220.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
101744
  -OEChem-09031415243D

 44 47  0     1  0  0  0  0  0999 V2000
   -0.0307   -0.8110    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.1929   -0.7373 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3676   -1.8437   -0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    1.0087    0.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2315   -0.4044    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4365    0.0984    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.2759   -0.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4294    2.1950    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.2532   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    1.6712   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -0.1843    1.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7249   -0.8180   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.7352    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.0745    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.8425   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.0840    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.5312   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.4476    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -2.5864   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    0.2698   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.2249    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.6349   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.3627    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.4880    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -0.7530    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.6638    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    1.0207   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.9130   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    2.7264    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1090   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -1.3481   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.0620   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    2.0800   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.8735    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -1.6509    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.7934    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -1.6685   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -0.0476   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.7481    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.9740    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -3.6375   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -0.1683   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    3.2849    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    2.2336   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.27
11 0.42
12 -0.29
13 -0.14
15 -0.3
16 -0.15
17 0.31
18 -0.15
19 0.16
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.62
35 0.15
36 0.4
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.27
7 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 cation
1 3 acceptor
6 14 17 18 20 21 22 rings
6 3 13 14 16 17 19 rings
8 2 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00018D7000000001

> <PUBCHEM_MMFF94_ENERGY>
74.9994

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 11675177973101502010
10498660 4 18337660941715005733
10646746 165 18410288150962568948
11315181 36 17632583738878840238
11370993 70 18201998828433391143
11578080 2 17559665320897651968
11640471 11 17967522476673779089
11796584 16 18131070416185145790
12236239 1 17894346661914210379
12363563 72 15698001842330702338
12892183 10 8646498430883542337
13544653 18 15841281354741526406
13583140 156 17416956400125785440
13911987 19 16128092368687831616
15183329 4 18336548210040580302
15309172 13 15430033275040306491
15788980 27 18272371975142183766
16752209 62 18338498834052394035
17349148 13 16056887922774294806
17492 89 18194682794195396670
18186145 218 18040989682919910549
19862831 5 18113896086933346719
200 152 15985105189014989998
20361792 2 14333134099950832099
20775438 99 16835394034345318647
21069387 34 17274832319991036764
21524375 3 18114181887474991441
21756936 100 17458635505331417952
22393880 68 18341894104262817902
23402539 116 18271525303865327180
23557571 272 18127395963998461617
23559900 14 18202558501848822904
2637199 183 18260266313592226161
2838139 119 16734919321842782213
298252 57 18334580092552818123
4028521 119 18335415773109032669
439807 62 15409741810332477373
474 4 17240198828955183385
5161694 15 18131072631849602517
5283173 99 18272087171840599760
559249 180 18411136888383088886
59755656 520 17312828164887305155
633830 44 17530966925325599012
7832392 63 18334289881354248577
9709674 26 18268991066864814501
9981440 41 17397547983870869136

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
9.84
2.26
1.42
5.28
0.11
-0.64
-0.42
4.12
-1.84
0.19
0.49
0.24
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.622

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
101616
  -OEChem-09031415243D

 52 54  0     1  0  0  0  0  0999 V2000
    3.1231    0.9125   -2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.7716    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.3528   -0.3846 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7963   -1.6665   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3113   -1.8922    0.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0766   -3.1755   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.4102    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -3.7831    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.0605   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.5290    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.7362   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.4459   -1.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0116   -0.0311    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.2457   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.4777    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.4261   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.7832    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.2991    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.7037   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    3.1647    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.5216    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.7124    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206    0.1764   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    2.1793   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    1.4155   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -1.2265    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.4146    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -3.3498   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -3.6952   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -3.9533    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -3.7462    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -3.4215    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -4.8730    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.5500   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.2980   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -1.8786    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.0327    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -2.8179   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.2711   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -1.3805   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    0.6563   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.4363   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.7872   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.1194    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -1.2569    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.3054   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    4.0920    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    1.1733    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    3.2882    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268   -0.4159   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    3.1436   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884    1.7862   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101616

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
61
77
100
96
46
13
37
101
87
15
102
50
107
17
106
67
89
59
32
104
38
97
76
95
74
78
5
7
18
47
27
86
105
72
90
81
108
36
73
14
64
10
8
62
99
42
70
6
31
23
53
39
3
94
35
92
79
21
41
2
98
68
63
43
29
56
93
69
49
26
58
30
84
55
28
25
16
66
60
51
4
88
34
12
82
109
48
80
103
52
44
91
24
65
54
33
11
71
83
20
45
9
57
19
85
40
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.06
11 0.27
12 0.42
13 0.42
14 -0.14
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.81
4 0.27
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
6 14 16 17 20 21 22 rings
6 15 18 19 23 24 25 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00018CF000000001

> <PUBCHEM_MMFF94_ENERGY>
63.9279

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18272932730458086305
10764073 3 12760195756468129395
11370993 70 18339356473874281001
11582403 64 18059562650679754446
11725454 13 17987795353507717178
12156800 1 15191293081581248212
12160290 23 17836389389432350522
12403259 327 15285648723716458029
12596602 18 15430614955636645677
12633257 1 16370999732643258112
12769317 202 18341886390137323649
12788726 201 16810693500578053995
13134695 92 18051685547362118270
13294875 104 18336272262697380918
13402501 40 18410853269843294000
13583140 156 18336554828595953667
13773456 73 17895197731438298609
13965767 371 18041542711741425714
14114206 34 17697362535433703492
14251764 3 18408318904183738085
14251764 30 12685636777592904088
14347329 18 18042144148775851036
14468879 13 17968391138114931897
14955137 171 18124872352996238622
17974551 9 18046887541281039536
17980427 23 18054476211053394746
1813 80 13901898995639493971
18681886 176 18125430917724903099
20567600 254 18411127065270325129
20567600 299 18050282566430120535
20567600 347 18334289881591573899
20578428 11 14331973046216843257
21304303 282 17841121636181608998
21475661 188 18411696625431518584
22149856 69 18116457907453148635
22393880 68 18340211799937617831
23227448 37 18342172327975217511
23419403 2 17610033712733025014
23559900 14 18042130868889874079
238 59 18201732742313646656
238918 7 18043785655074629692
3187 122 17400924592473823747
3298306 158 18341043103542349673
376196 1 17630311168260634968
43658 37 18343017817740630115
44317340 157 18262795148225461645
474 4 18341611542163008929
4938544 92 17836911658458091920
495365 180 18261394403869501655
57124632 79 18408878525473701520
5895379 119 17055558756194539393
67856867 119 18264478512827133691
7471813 234 17979910514916953783
7808743 9 17900278686234335052
84936 182 18263652770650986467
90316 7 17184756234445737354
9981440 41 18262231231155572667

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
9.9
4.29
1.73
13.27
2.28
-0.7
-8.1
-0.51
-3.45
1.43
-1.72
-0.26
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.684

> <PUBCHEM_SHAPE_VOLUME>
277.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
98889
  -OEChem-09031415243D

 27 28  0     1  0  0  0  0  0999 V2000
    3.4712    1.5003   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.3636    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.1001    0.1102 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2185    0.0451    0.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.6675   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.1758    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6729   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    0.0095    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -2.1975    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.6394   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.1194    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.1356   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    1.0846    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.1705   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.0604   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -2.0194    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.1386    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -2.3371    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -2.3588   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -2.1917    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.1502   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.0180    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.0067   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    1.9465    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -2.0587   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -0.0874   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    0.9557   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98889

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.49
4 -0.16
5 -0.04
6 0.62
7 0.09
8 0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
5 3 4 5 6 7 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001824900000001

> <PUBCHEM_MMFF94_ENERGY>
56.2748

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18129399145314171086
10967382 1 18410855503088390761
10980938 120 18409166584550900169
11132069 177 18340478993688983536
11471102 20 18409161117342362565
12932764 1 17894906283336666103
13221675 6 18412262826849223779
13380535 76 18264487472059860490
14144814 61 18341895186414727977
14251717 144 18408599270894959807
14325111 11 18411700993339321149
14576447 43 18057313092849599447
15196674 1 18412263930645165477
15375462 189 18116434734754574347
15442244 35 18269839726643405672
15536298 74 18272088292715741734
15775835 57 18410860975140658493
16945 1 18198060493831008586
18186145 218 18113617876190037270
19422 9 18343586226539663783
20645477 70 18412259511129398311
21267235 1 18340778056699592271
21501502 16 18413389838930907165
21634736 98 18412551989848926166
221490 88 18337116768667558019
2255824 54 18260550009178103618
2334 1 18410576214466318162
23402539 116 18339075983125595534
23402655 69 18412260623531176629
23463225 33 18341332180273531398
23552423 10 18337946887578071879
23559900 14 18131346389392652424
25 1 18261111880651466106
2748010 2 18263095447210373946
2871803 45 18263072362109531919
3312278 4 18339924926197532603
474 4 18113903817954003724
5104073 3 18412826884909418203
57096353 35 18341329010872270141
63268167 104 18411704291710797809
7364860 26 18201714102219119608
74978 22 18412821395967619311
7832392 63 18340768126851144577
90525 40 18060421309210633367
9981440 41 17691957581042261440

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
6.36
2.12
0.75
1.67
0.11
-0.06
-0.29
1.01
-1.03
-0.22
0.04
-0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.485

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
96946
  -OEChem-09031415243D

 54 56  0     1  0  0  0  0  0999 V2000
    1.3060   -1.4792    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.2608   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    1.5737   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9304    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4990    1.7542   -0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6928    3.3277    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    3.1622    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.5345    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.8483    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    1.3871   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    2.2555   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5484    1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3948   -0.0166   -1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5098   -0.6737    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -1.1179   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.4211   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -2.2746   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.0392    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -0.9498    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.5373   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -3.2916    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -1.1552    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -1.9665    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.9043   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -3.1375    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.9707    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.0759    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    4.0907    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    3.5006    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    3.2097    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    3.9080   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    2.9272    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    4.5797    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.8257    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    1.0996    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.1075   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    1.5108   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.1221   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.3331   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    1.8524   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.8677    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.0772   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.4484    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -1.1972   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.1863   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -2.4041   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -1.2249    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -0.0716    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.3535   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -4.2029    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.4379    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -1.8498    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.9965   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -3.9296    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 13  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 23  2  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96946

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
177
86
13
44
101
171
97
204
192
54
53
148
130
7
202
12
168
74
136
206
55
158
41
114
201
83
65
40
75
124
36
152
23
77
19
155
166
18
47
181
81
123
103
46
52
68
132
200
58
176
3
131
209
110
30
73
196
170
24
185
93
145
137
162
108
56
29
180
109
102
5
129
154
67
203
90
11
115
94
80
190
135
157
51
139
119
104
160
96
79
146
182
32
35
111
88
153
17
50
128
195
164
138
42
125
91
144
193
33
126
105
184
173
140
113
8
48
100
87
199
64
194
188
133
21
14
189
59
198
26
71
69
76
78
197
84
191
208
207
141
149
4
39
89
92
37
172
99
27
16
143
72
107
62
163
161
159
38
134
142
20
122
186
28
183
95
15
34
210
118
70
22
31
175
61
106
112
147
45
121
49
127
85
167
117
165
174
179
98
6
2
66
178
116
10
156
187
43
150
63
9
60
151
205
120
25
57
82
169

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
11 0.27
12 0.42
13 0.42
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.81
4 0.27
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00017AB200000001

> <PUBCHEM_MMFF94_ENERGY>
64.4032

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17693962707777221365
11578080 2 17750774709697190044
12054548 360 18265622154890181650
12156800 1 16890962007292454603
12363563 72 18202271524523069182
12553582 1 18413386540227576154
12714826 92 18114181968826493695
12788726 201 18126559029386246761
13135754 10 18053980331377028003
13149001 5 18191561203585186933
13583140 156 12468933069291701292
14251740 79 17910956838331588390
14251757 5 18337684043636715342
14932701 244 18122373373877956220
15463212 79 17978791199627720136
16752209 62 18264751187114674327
17349148 13 16877659081065024554
17357779 13 18059560395589711630
1979834 28 16459968116565740219
20429585 67 17983315982192050100
20600515 1 18047433886142366048
20775438 99 17260145284318360631
20905425 154 17685751906980589241
23557571 272 18271805692869075880
2818148 4 17975157618503233939
35225 105 17982435019420989797
469060 322 16878529889098307393
4921388 177 18196386831381162070
5283178 26 18271821162719563479
6287921 2 17185048691411282691
70251023 43 18049435139398074155
81228 2 18128813045318699640

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
7.09
4.24
2.07
7.38
2.09
-0.48
-5.35
-1.86
-3.17
1.84
-0.38
0.07
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.262

> <PUBCHEM_SHAPE_VOLUME>
279.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
96368
  -OEChem-09031415243D

 32 34  0     1  0  0  0  0  0999 V2000
    1.9183   -0.7864    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.5776   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.3895   -1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2774    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.2850    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -1.6694   -0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.2774    1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.6691    0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -1.2424   -0.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.2363   -0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9722    0.2804    0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0681    1.0309   -0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1276   -0.4632   -0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3277   -0.8750    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.1950    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -1.4051   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -0.6772   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -0.4092   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.4340    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.9827   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.7635    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    1.6296    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.0450   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -0.3942    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -0.6219    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.6178   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    0.8499   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.9851   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -2.5132    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    2.2885    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -2.0475   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -1.0265   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
3
8
14
10
6
9
15
4
5
2
7
12
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.4
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0001787000000001

> <PUBCHEM_MMFF94_ENERGY>
43.7693

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272366464957774671
11578080 2 18123156139778025568
12236239 1 18411981360493979418
12553582 1 18043239159826689258
12670546 56 18342731927437403392
13538477 17 18269552904522101903
13581323 91 17775283871883491175
13760787 5 18187087251821700173
13862211 1 17916576670358629087
14144814 61 18342179981042579225
14739800 52 17916854855253351896
15375358 24 15626218013935174226
15442244 35 18411419488408700192
15669948 3 18059857332480355847
16752209 62 18060136557332020503
16945 1 17917716828833726759
17349148 13 18131063840241698711
17862501 102 18343297059434788019
1813 80 17969508100575055134
18186145 218 16805324392257677328
19422 9 18408324388756423530
19784866 34 17825122651655861436
200 152 18411410726918002943
20279233 1 15698000743040678878
20612939 158 17967536792095111116
20645476 183 18267591380094287551
20645477 70 17749102297019496034
21267235 1 18413114960934669070
2255824 54 18186804690840833794
23048698 100 18186237350697411503
23175994 123 16660651717368869373
23402539 116 17774709914445868189
23463225 33 18411419471244642238
23557571 272 16559041501265254489
23559900 14 17275113816906911508
23598291 2 18408606933248458688
2838139 119 17824250515723524941
474 4 17899700343171235868
5104073 3 18343022207229005419
573450 72 18201152174531120947
633830 44 17240201019335951617
6992083 37 18412549773245095440
74978 22 18340208621160606428
77492 1 18410858767332185568
9981440 41 17472972286823696408

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.81
1.99
1.06
0.06
0.24
0.03
-1.83
-0.63
-0.76
0.09
-0.32
0.06
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.996

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
92766
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
    4.8377    0.2540   -2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.5853    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.4871    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.8289    0.4773 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3245   -0.8333   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.3018   -0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2961    1.4273    0.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521   -0.2900   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.8187   -0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1791   -0.7609   -0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1678    2.4713    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    2.0820    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -0.1412   -0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7939    1.0560    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    0.2901   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.8294    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    0.9103    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.1791    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.6327    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.1166    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.9705   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    0.2132    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -1.9650   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -0.7759    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -1.8472   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -3.4896    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    0.7586   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    1.0085    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.8272    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -1.0208   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.3031   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.4219   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    3.2169    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    3.0022   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.8602    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    2.5785   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.8831   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.5589   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    0.6937    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    3.3259   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    3.6080    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    2.8834    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    1.9579    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.4722   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.6127   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    1.0432    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -2.7997   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302   -0.7057    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6091   -2.6038   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -2.9426    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -4.1967    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -4.0469    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92766

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.27
13 0.28
15 -0.33
16 0.27
17 -0.18
18 0.18
19 0.66
2 -0.43
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
44 0.27
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
5 5 15 17 20 21 rings
6 20 21 22 23 24 25 rings
6 4 6 7 8 9 11 rings
6 4 9 15 16 17 18 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00016A5E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.799

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18188220874412303840
10462674 125 11451621033407559421
10622 236 17899122828783299618
11578080 2 18042106692471993156
12107183 9 17979638935798094785
12236239 1 18408611348469583925
12553582 1 18272925033780719495
12596602 18 17417535820962178731
12633257 1 18129949962069480785
12788726 201 18271253720345856193
13004483 165 18342450422828633065
13009979 54 18056758728957646570
13140716 1 17837477919161118504
13167823 11 18343584074998230485
13533116 47 18333732394704982939
13544653 18 18335423491181022709
14341114 176 18130515214120273293
14576447 43 18409451388549329812
15196674 1 18202005468906588901
15250474 111 18412535522813223919
15537594 2 18410019835897496059
15927050 60 17123103288570922116
17492 89 18269556039996323798
17857418 61 18412542124388298223
1813 80 18113615729007550717
18222031 100 17846206791876432679
18681886 176 17632580500172903372
19319366 153 18263362650290289686
19377110 9 18412257329385862138
20028762 73 17846215605071021847
21065198 48 18412265008471018729
21267235 1 18201168718618648532
21421861 104 18341337703685818051
22950370 63 18411983559517351803
23366157 5 18123466348565708233
235170 7 16443060591041122863
23522609 53 18124631701525518065
23559900 14 17918281939134800581
239999 70 18202008763351993292
25222932 49 18196650928673072567
3004659 81 18412548729800099365
312423 11 18263929852029082082
314194 84 18335140899328471827
335352 9 18273219708204981845
3411729 13 17559665338568358848
345986 75 18201717327929327121
351380 3 18342460352582057647
3680242 22 18412549786620750915
397830 11 12535055503979441111
4073 2 18191308389004493523
4340502 62 17895191147163886154
463206 1 18196089061140677375
465052 167 18131078159556954327
5104073 3 18130505245263887625
6823239 73 17559975246227971396
7970288 3 18264481785033706795

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
13.24
3.11
1.2
8.76
0.67
-0.05
7.13
-0.41
-2.19
1.37
-0.94
0.48
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.132

> <PUBCHEM_SHAPE_VOLUME>
270.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
91668
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
   -3.0968    0.0165   -1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.4398    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885   -0.5747   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058    0.9443   -1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.5151    0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7515    0.7631    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7155    0.6060    0.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9846   -0.0087    0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3331   -0.5539   -0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9809   -1.6611   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    1.8703    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.8582    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.4355    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -0.6891    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6129   -0.9273    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.8594    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -0.8735    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.6229    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -1.8778   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    1.8728    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.9238   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.6286   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -2.2972    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    3.1976    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.6245   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    0.5213   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    0.4863   -3.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    0.9612   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    0.3647    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.2807   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.4610   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.6102    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.8462    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.9590    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -2.2681    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -2.6172   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    1.5128    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    2.1602    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -0.8739    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.0990    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.1721    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -1.8611    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    2.8025    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.8090   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -2.8234   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -2.7325   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.1074    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.5389   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -2.3820   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -2.9369    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -2.6500    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    3.3500   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    3.2515    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    4.0427    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.5459   -3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    1.1006   -3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824    0.8911   -3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91668

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
14 0.14
16 -0.29
17 0.45
18 -0.14
2 -0.57
20 -0.14
21 0.06
22 -0.14
23 0.06
24 0.14
25 0.49
26 0.66
27 0.06
3 -0.57
4 -0.57
43 0.15
48 0.15
7 0.14
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 8 11 13 rings
6 14 18 19 21 22 25 rings
6 5 6 7 9 10 12 rings
6 7 9 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0001661400000001

> <PUBCHEM_MMFF94_ENERGY>
82.0519

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.621

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408610253848898784
11595378 159 14273724119294754279
12011746 2 18409450263325823260
12166972 35 18113909294353720004
12236239 1 17346605183208444594
12403259 415 18113335336193325325
12616971 3 17632582672872473545
12788726 201 16844473624619627928
13224815 77 18410856598405382281
13583140 156 18040150708361650491
13782708 43 18041001777616940634
13944108 23 16239520918643053005
14347329 18 16878774990298214796
15163728 17 16589137213687908565
15183329 4 18335983086680459820
15188451 53 14764331756975560397
15196674 1 18341618165023736896
15788980 27 18186240632173855466
17349148 13 17561086903902063774
18186145 218 18113894953431375849
18222031 100 17846491501158753998
18681886 176 18273497893051919498
18927931 339 18130516279245828119
200 152 17989488510956266208
20645477 70 18339929311469937720
20775438 99 16694088059564956559
21033648 144 18340766061029845692
21033648 29 17822003237607892772
21033650 10 16588022381432233341
21267235 1 18270415931641394962
21709351 56 18334293197158548790
21859007 373 17969477395648511044
221357 26 18411131411814347005
22393880 68 18186512220056872419
23402539 116 17988927755699464961
23557571 272 17530686524085586989
23559900 14 18412822516975299856
23569914 2 16664263763759859116
24771293 8 17988635316890274600
3004659 81 18333737906060139746
335352 9 18342183245629180841
3380486 145 17831320645598076779
350125 39 18340779173259214320
4015057 19 18340767130302655224
46194498 28 17677620924304897620
463206 1 17560792268829300982
508706 21 18115301164073363276
5104073 3 18271813436104371730
5281201 14 18113900493649160780
7471813 234 17704068495622058640
7808743 9 16226598573218752525
9709674 26 18263932192522495314
9849439 229 15433100749958932181
9981440 41 17547288265413977904

> <PUBCHEM_SHAPE_MULTIPOLES>
532.17
12.71
2.45
1.62
7.03
0.66
-0.99
-1.88
-4.75
1.7
0.31
-2.92
0.17
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1149.065

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
91610
  -OEChem-09031415243D

 70 73  0     0  0  0  0  0  0999 V2000
   -2.2927   -2.9146   -1.7596 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.9440    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -0.1860    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.0306    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    3.1917   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -3.9742   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.8689   -3.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.1601    0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -0.5172    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.4006   -1.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    0.6552    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.7805    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.1097    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    3.0762    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    2.4064    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    3.5140    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.2773    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.7684   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -0.1712    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.2241    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    2.1544    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.3475   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -1.7336    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.1290    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.1551   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    2.8251   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.9910    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    1.7043   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -2.9724    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    3.3006   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    2.7383   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.9359   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.4896    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -2.4368   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -3.4714    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.4186   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    4.2491   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -0.1784    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621    1.9780    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    1.4697   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    0.3278    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.2687    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    3.8678    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    2.9474   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.2268    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.7306    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    3.7994    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    4.4045    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.8124   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.8122    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    3.2033    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    2.1252    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    0.9317   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.7789   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    2.3755   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.8115    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -1.6616    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    3.3105   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -3.8717    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -3.1287    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.2727    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.6216   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    4.1142   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -3.9060    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.0336   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -3.8758    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -1.9898   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    4.4812   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    3.9397   -3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    5.1609   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 31  1  0  0  0  0
  5 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  2  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91610

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
82
54
33
31
57
45
20
103
21
48
105
9
13
34
15
60
32
42
104
106
98
47
4
38
63
72
39
62
70
78
10
19
25
86
81
93
77
41
23
29
27
28
79
6
30
26
43
37
18
76
88
53
12
97
84
101
55
69
35
49
94
59
17
92
102
90
51
3
8
2
66
65
24
61
74
52
83
5
7
11
56
87
16
36
99
68
71
64
44
46
80
91
22
58
67
96
40
89
73
100
50
95
75
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 -0.79
11 0.3
17 0.2
18 -0.14
19 0.57
2 -0.57
20 0.09
23 0.3
24 0.54
25 0.87
26 -0.15
27 0.14
28 -0.15
29 -0.14
3 -0.57
30 -0.15
31 0.08
32 -0.01
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
4 -0.57
49 0.37
5 -0.36
58 0.15
6 -0.65
61 0.15
62 0.42
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.65
8 -0.73
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 17 21 22 hydrophobe
6 11 12 13 14 15 16 rings
6 18 20 26 28 30 31 rings
6 29 32 33 34 35 36 rings
6 9 17 18 19 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000165DA00000001

> <PUBCHEM_MMFF94_ENERGY>
76.083

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.059

> <PUBCHEM_SHAPE_FINGERPRINT>
10815517 723 18409449219775845132
11513181 2 17703229503693603327
11763715 3 17340381007046334847
12156800 1 17685541806087161798
12202916 173 15955512619405885246
12422481 6 18266456512448419264
12788726 201 17838065058448868127
12978246 48 18342179943010203817
14289585 56 18114750330628462988
14294032 229 18334571365987140788
14790565 3 18409453617621551776
14840074 17 18334864891597182941
15001296 14 18338517563887976473
15297060 5 17846228760291676202
15324884 4 17112946597965949394
16112460 7 18191586565626253412
161222 619 17546719357744616501
19319366 153 17037277640632726405
20739085 24 18261396602902923592
20764821 26 18118949300936084279
21860390 5 17968678024312728313
338550 245 18411989039605419280
3388396 114 17406545287425657573
437795 96 18043529409284324893
50150288 127 16826207635953749329
5895379 119 18124881415529544740
9982175 49 18115875277010933092

> <PUBCHEM_SHAPE_MULTIPOLES>
715.13
10.94
6.32
2.36
4.05
0.96
-0.72
-6.55
4.73
2.36
-2.83
0.98
-0.27
-3.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1514.836

> <PUBCHEM_SHAPE_VOLUME>
401.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
91588
  -OEChem-09031415243D

 26 27  0     1  0  0  0  0  0999 V2000
    2.9799   -1.6006    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    1.1206   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0308   -0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.9806    0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4994   -0.4295    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    1.9028   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    0.9558   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.2883    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -2.2706   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -1.2697    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.4617   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.7553    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.6081   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.2052    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    2.8244    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    2.1692   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.2168    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.9406    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.3852    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.1274   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.0901   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.6112   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.3362    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    2.5282   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.1021    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.4216   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91588

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 0.08
19 0.36
2 -0.53
23 0.15
24 0.15
25 0.45
26 0.45
3 -0.9
4 0.41
5 -0.14
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
000165C400000001

> <PUBCHEM_MMFF94_ENERGY>
26.9772

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410293613986616809
11132069 177 18410849975776925224
11206711 2 18264491856683568773
12423570 1 12533901982330588107
12491281 212 18340218409449278441
12524768 44 18338241461835926223
12932764 1 17775283919128235426
13380535 21 18339374006083477952
14144814 61 18410013217088967105
14325111 11 18409731724911586912
15536298 74 18341613694616805250
15775835 57 18411428301470705481
16945 1 18411417353614781745
17844478 74 17822304456981727817
193761 8 18410574015258433248
19973954 147 18409451396664413256
20871998 184 18201443618427755375
21501502 16 18410854360822294842
2334 1 18409449219263823666
23388829 49 18122621927259994141
23402655 69 18339911655017730725
23463225 33 18335701585844229178
23552423 10 18261113023091524966
23559900 14 18272373062602658348
2748010 2 18409731733538081092
3312278 4 18337955717624657115
528886 8 18410007779665586657
53812653 166 18343298210565411248
63268167 104 18408887334393772153
6333449 129 18413106186379578989
69090 78 18339919321186018517
7364860 26 18342176640222492258

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.6
2.23
0.66
1.28
0.35
0
0.12
0.02
-0.68
0.17
-0.1
0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.328

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
91536
  -OEChem-09031415243D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3581    1.4556    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.1026    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.4295   -0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6406    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9583    0.1243    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.8633   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0654   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -2.4291   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -2.5496    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.1880   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1069    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.1304   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    2.0229   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7438    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7205   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.7898   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.2112   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.8132    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -2.0465    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.1250    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3051    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.0928    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -2.0562   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.0381   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.7758   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.1533    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.5030   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.2850   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.9438   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.3858    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.6358   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2320   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    3.0701    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    2.8889   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.5899    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.5582   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.4448   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -1.4125   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.4642    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -2.8792    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91536

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
56
85
90
55
44
63
18
60
17
98
62
82
24
76
26
47
86
81
65
42
40
39
51
43
74
53
7
21
49
64
28
46
3
96
89
100
34
45
66
78
95
25
27
80
58
32
59
16
57
33
13
91
37
50
14
38
41
99
79
94
92
10
93
70
83
52
11
67
69
19
48
68
88
9
20
15
22
73
29
36
6
71
87
61
97
77
12
54
75
1
31
5
8
72
84
35
23
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.36
3 -0.9
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 15 16 rings
6 11 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001659000000004

> <PUBCHEM_MMFF94_ENERGY>
48.1445

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16891779863723744569
107951 10 15463869315572570790
11137873 295 18271528589467517535
11322862 65 18114178580387122877
11582403 64 16608487621546417140
117890 22 18338804514800192159
12202030 40 18410300219762635500
12363563 72 17842837725066881342
12553582 1 17909275684994469034
13533116 47 18131080367808636259
13544592 145 18335697192166772453
13583140 156 17202488973484293169
15635459 17 18410293639904542514
15848702 151 18339643460069446723
19049666 15 18337100181503678953
20645477 70 18130494293086518612
20693207 138 18409170974207969716
21285901 2 18116421717294074303
22182313 1 18187638137860956835
22802520 49 18333725836405771289
23557571 272 18114459049924943061
23559900 14 18260257543411718180
2748010 2 18334573581160727595
5262128 65 18128814149409786814
7097593 13 13398070804387529238
7987 15 18338254716026127178
81228 2 17967817162959726129
84936 31 17845934129940627906
9709674 26 18335692853875114068

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.87
3.16
1.81
1.95
0.42
0.25
3.08
1.32
1.11
0.1
0.42
0.11
3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.704

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
91453
  -OEChem-09031415243D

 73 78  0     1  0  0  0  0  0999 V2000
    3.2920    1.3425   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.0145    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -2.7607    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    0.4077    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.6175    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4703   -0.6888   -0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6355    0.7864   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8885   -0.5187    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998   -0.3795    0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0071   -0.2690   -0.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0917    1.0059    0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444    1.6767   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.9685   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5210    1.1371    0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -1.7701   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    2.1541    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.8156    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.1642   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6970    2.2807   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.8786   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.3413    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.3321    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -0.4795   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -1.1570    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.3726   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.3053   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415    0.2481    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5380   -0.3336   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    0.2244    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8654    0.7765    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.2889    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.5791    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.7339   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.9467    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.2472    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.2790    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.8905   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    2.6249    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.9605   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    1.2008    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.1024   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.5122    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.9539   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    2.3189    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    3.2432    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    2.3055   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -0.0785   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.8355   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.9117   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -1.3087    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -2.3482    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    2.3127    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    1.3524   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.1969   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.5015   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -0.3214   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.3852   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -1.8916    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.4518    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -3.0972   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.6706   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.3704   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.1117   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.3859    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -1.4159   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -0.1970   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.6131    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.7314    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    1.8256    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168   -0.2826    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.1428   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    1.6578    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    0.8781   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 27  1  0  0  0  0
  4 70  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91453

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.06
17 0.45
18 0.56
2 -0.56
27 0.28
3 -0.57
30 0.28
4 -0.68
6 0.06
70 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 1 8 11 13 18 rings
5 5 6 8 11 12 rings
6 10 14 21 22 24 27 rings
6 2 18 26 28 29 30 rings
6 5 6 7 9 15 17 rings
6 7 9 10 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001653D00000001

> <PUBCHEM_MMFF94_ENERGY>
116.7336

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410007763166479064
10050765 1 18122344579662354889
10299344 5 17676488354408406240
11135926 11 18333725802594808799
11315181 36 17894631478618349765
11488393 25 17272867406581371150
11578080 2 16700313438498283658
11646440 116 18202289112409287432
11963148 33 18335978752716749283
12107698 1 16008750208177330869
12166972 35 17167584916219766773
12236239 1 17312823783709179500
12516196 113 18343021086037104312
12838862 33 18337094714870115173
13073987 5 18336827485450378554
13402501 40 18341895190403935081
13533116 47 18339921511778257818
13811026 1 18413673495751524015
14251764 18 18040434403777969458
14341114 176 18410578345086614559
14394314 77 18270687455047850697
14849402 71 18263084477896230628
14856354 85 18187935014500921823
15131766 46 14619074249427562856
15183329 4 18334861614494509280
15196674 1 18337954489496216435
15419008 47 17989484117495769976
15849732 13 17917994992464687492
16087824 20 18337110044147231397
18335252 98 18409454687221668699
18608769 82 18410856594332038883
18681886 176 18335698381693592817
21033648 29 17844791755314588032
21267235 1 18410017640889542037
21279426 13 18265896852155376439
21792961 116 17917721193601745656
22224240 67 18408884044665023227
23402539 116 18413103983324931637
23559900 14 18342450500001193560
23569943 247 17771081401552928374
3004659 81 18260270763331721716
3178227 256 18261688034030603721
335352 9 18410293648351779685
3383291 50 18262236732634353203
34797466 226 16988846072778278428
350125 39 18408604768574703757
3545911 37 18341613702842853376
3633792 109 15769508555737553774
4073 2 18114750433280592202
4093350 32 17346041073566699014
4258327 124 17823152271063277284
4325135 7 18408045104471477333
4340502 62 18334011683975797858
5104073 3 18268427940796629155
5385378 56 18334859368206177491
5486654 2 18408046212715496739
5758199 1 18410858750394994251
59682541 35 18410012182023000185
59755656 215 18343587317303127567
59755656 520 17240762925792136443
6081469 158 10880000146368588656
7226269 152 18343581845641549048

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
19.77
2.12
1.09
4.69
0.34
0.28
-4.57
-2.76
-0.72
-0.17
0.45
0.16
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.876

> <PUBCHEM_SHAPE_VOLUME>
336.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
90454
  -OEChem-09031415243D

 44 47  0     1  0  0  0  0  0999 V2000
   -0.0814    1.1663   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.6104    0.9933 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.7266    1.2788    0.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.5610   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2093    1.1613   -0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5798    0.9992   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -0.8328    0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5506    1.5497    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.7769    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4474    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.5672   -1.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4632   -1.9329   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.7807   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.2878   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.9588   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.0859   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.0115    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.6224   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    2.2797    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -1.0488    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -2.6632   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.3756    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.5590   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.2452   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    0.2835   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.9606   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.0262    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    1.3271    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    2.5718    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.1825    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.4314    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    2.4500    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.0321    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.4748   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.9102   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.8948   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -3.7292   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -3.0502    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.9418   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -1.9238   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    3.2795    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.8501    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.6934   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -3.1815    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.27
11 0.42
12 -0.29
13 -0.14
15 -0.3
16 -0.15
17 0.31
18 -0.15
19 0.16
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.62
35 0.15
36 0.4
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.27
7 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 cation
1 3 acceptor
6 14 17 18 20 21 22 rings
6 3 13 14 16 17 19 rings
8 2 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001615600000001

> <PUBCHEM_MMFF94_ENERGY>
74.4503

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18194409020026060328
10447042 23 18126837420998523319
10616163 171 18343587373275125071
11370993 70 18412258454203368523
11552529 35 18273209811561257439
11582403 64 15877496067989585052
12160290 23 16372954526973807149
12363563 72 16805321123592451077
12422481 6 18194992706989175859
12506688 2 18263647264766475126
12553582 1 18050857615422848926
12596599 1 18270125595503853906
12633257 1 18338801083289926690
12714826 92 17388830682064949318
12788726 201 17346329167910855105
12892183 10 18131344228734127728
13004483 165 18342448296957186159
13140716 1 18411985723769464499
13224815 77 18341897410864934902
13533116 47 18413670206170078369
13544653 18 18266180715708922907
13583140 156 17988347260995011465
14178342 30 18271810060091543994
14223421 5 18342177773503086310
14251757 17 17678706069604828463
14289901 80 18342741853112209961
14341114 328 17917440881416506011
14787075 74 17554889145465833189
14790565 3 18191876832638649332
14844126 61 17034987928937303602
15099037 8 18412263956467898771
15664445 248 12112625429767939931
17349148 13 18042122227257094299
17492 89 18341615927425858103
1813 80 17313115115546391452
19141452 34 18335421210642838487
19862831 5 13262691296249899140
19930381 70 18196929083455219745
200 152 18272643580552995773
20681677 274 18341888589149841248
20691752 17 17458061564614708514
21069387 34 17968660535633192495
21421861 104 18198365003176517307
21673915 165 18338512057666095050
21756936 100 17631162173455438032
23559900 14 18341043060344633328
3286 77 18411132567503018632
3797600 57 17560246967017499512
392239 28 17627503066770249282
463206 1 17835800068907791327
5104073 3 18413669123289720355
7097593 13 18270689653489888992
81228 2 16806445803665804980
9709674 26 18261115217941529075

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
8.35
2.98
1.36
0.07
1.55
-0.3
3.64
1.79
-0.17
0.01
0.63
-0.59
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.444

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
89034
  -OEChem-09031415243D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.5071   -0.1695   -0.1858 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5463    0.3151   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -1.6239    0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.2909   -0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.7920    0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.6573    0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.4661    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.1879   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.3689    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7884    0.6964    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.2908   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    1.5472    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.2834    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.0610   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -1.2707    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.2346    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    1.7694    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    0.3886    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.4486    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.9367   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    2.1580    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -2.2390   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -2.0443   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
22
3
18
9
21
23
20
4
2
8
10
16
7
5
19
14
11
17
13
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.03
10 0.11
11 0.66
2 -0.65
20 0.36
21 0.36
22 0.4
23 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.99
7 0.11
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00015BCA00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7683

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18060420192376627089
10219947 1 10735871768680119066
11062470 55 17561363963251454673
12932764 1 17749097907425503225
14144814 61 18343019973582182251
14325111 11 18341332279157759137
14390081 3 14851603275883958548
14577589 140 17275107219494045669
15775835 57 18259708895293178123
18186145 218 18410008849144221680
20201158 50 18413107251357557490
20211469 26 12247678249333132713
20645477 70 18337107856705468246
23380061 50 13614227179568050959
23402539 116 14692567672929658057
3248919 1 18270104816493806121
93112 12 18411418440373285441

> <PUBCHEM_SHAPE_MULTIPOLES>
202.65
6.6
1.35
0.91
0.02
0.16
-0.26
0.36
-0.25
-0.24
0.19
0.5
-0.07
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.419

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
82153
  -OEChem-09031415243D

 62 66  0     1  0  0  0  0  0999 V2000
   -3.7151    2.6509   -1.4982 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.4674    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.2879   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.8021   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.6609   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -2.5933    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    0.4790    2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6465   -0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5960    0.6266   -0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8501    0.3465   -1.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8276   -0.0023   -0.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -0.5924    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9007    1.2585   -0.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4538    1.5838   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -1.5475    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.8634    0.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0478   -0.8450   -0.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6329    1.6610   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4078   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.4288   -1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4215    1.7862    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.9255   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    0.5275   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.6612   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.6351    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -2.1876    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.7338    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    2.7158    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    0.9439    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -1.2229    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.0959    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    1.0780    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.1455   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.0270    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.1775   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.3776   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.6306   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.0619    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -2.4963    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.3631    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    2.2715   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.2651   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.3777   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.6073   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.8540   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.9897   -2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.3047   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.7256   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -1.6073   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.6285    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -3.5922   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.9956    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -2.0094    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.1076    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.7305    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    1.3101    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.3537    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    3.7354    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    2.7739    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935    1.9235    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -1.8463    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -2.8409    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 51  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 62  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82153

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 0.34
13 0.28
16 0.28
17 0.28
2 -0.56
20 0.48
21 0.56
22 0.45
23 -0.28
25 -0.29
26 0.34
29 -0.14
3 -0.56
30 -0.14
31 0.54
4 -0.68
5 -0.57
50 0.15
51 0.4
6 -0.68
60 0.15
61 0.15
62 0.4
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
3 21 27 28 hydrophobe
5 2 3 11 13 21 rings
5 8 9 11 13 14 rings
6 10 12 17 18 20 23 rings
6 17 23 25 29 30 31 rings
6 8 9 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000140E900000001

> <PUBCHEM_MMFF94_ENERGY>
104.6517

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18338245865095504038
10319926 262 18041271076186682944
10675989 125 16103589326819429284
1100329 8 16463883919452071212
11370993 144 18201443588288832329
11405975 8 18344144791210234547
11545043 162 17968093071215306585
11552529 35 17630035207795202559
11578080 2 17985553483811258744
11595378 159 17168134659074814805
12035758 1 18340757158016399754
12236239 1 15339116810254879414
12403259 415 18410011026682299236
12422481 6 18187655682791772625
12553582 1 17821727269074434069
12633257 1 18060702779618089059
12788726 201 16701758097676520384
12925494 130 18192428564058222689
13140716 1 18262799562454861501
13224815 77 18261386793187096093
13583140 156 18338222791481384238
13675066 3 18407758149000257405
13782708 43 18411706478377224131
14178342 30 17749664091605732869
14341114 176 18040444269444500823
14790565 3 17395315949243408092
14950920 106 18342749520034950555
15238133 3 16773805761865727043
15475509 84 18200037214043638448
17349148 13 17418094295639142578
17980427 23 15913028925271133192
1813 80 16153714262479942487
18608769 82 18114191873063263506
20691752 17 17895186753133014446
21033648 144 18130215060288562044
21033648 29 18410280415605487545
21033650 10 13398357918244861707
21792934 111 18113623353449687569
22122407 14 17488483926780624113
22182313 1 18115010944558445132
23559900 14 18113894927387122574
268830 7 17775284997217833001
2838139 119 15409191049285219360
350125 39 18335428936714023486
392239 28 18341323487449972993
460360 51 16371825397177392347
474 4 17417529232308669361
508706 21 17895743024660132741
5104073 3 18343021129203159507
5252454 2 18056758956258980160
5265222 85 18261690233281232526
57724786 102 17846781844858322672
6086070 43 17845637227125236140
633830 44 16845297171597526388

> <PUBCHEM_SHAPE_MULTIPOLES>
595.48
11.77
2.85
1.85
4.65
0.01
0.26
-0.64
5.57
-1.96
0.23
0.64
-0.61
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.671

> <PUBCHEM_SHAPE_VOLUME>
325.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
77553
  -OEChem-09031415243D

 22 23  0     0  0  0  0  0  0999 V2000
    0.2802   -1.6617    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -2.1598    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -0.0507   -0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.6586   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.6942    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.1342   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    1.0579   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    1.5882   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.1425    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.3104    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.6353   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    1.1534   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.2090    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.0007    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    2.1215   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.6533   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -2.2019    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.8788   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -0.5402    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.1818    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    2.0507    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.7719   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77553

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
1
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.71
11 0.49
12 -0.15
13 -0.15
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.57
4 0.03
5 0.08
6 0.03
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 6 anion
6 1 4 5 6 7 10 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00012EF100000005

> <PUBCHEM_MMFF94_ENERGY>
43.9365

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203089427663768
10967382 1 18410011009607626092
10980938 120 18334857165172076346
11132069 177 18409724080275741656
11471102 20 18337104575344737748
12251169 10 18408038507348859080
12491281 212 18409175410724634800
13380535 21 18336558178337576438
13380535 76 18411135831330263758
13897977 150 18410008866382087164
14144814 61 18409730638305830224
14325111 11 18410855447248781517
14897335 6 18410288133761334436
15442244 35 18338515223220197818
15536298 74 18342737408227032150
15775835 57 18333454239890563364
16945 1 18336264535681625386
18186145 218 18340488841986014589
20201158 50 18412826876214085150
20510252 161 18198065978409261529
20871998 184 18200318847918080487
21267235 1 18410301310679157802
21501502 16 18336545018673832526
21524375 3 18411417272268710055
2334 1 18265053720194802114
23402539 116 18271796939530651965
23402655 69 18341885269441022773
23463225 33 18335137566475528168
23552423 10 18187928455763717462
23559900 14 18343304752543933596
25 1 18337391517714498381
2748010 2 18337957912416378862
5104073 3 18410011026740140408
528886 8 18410006646042120832
53812653 166 18341326781958530872
6333449 129 18410855503199283991
69090 78 18412539925159307919
7364860 26 18341048506896245606
74978 22 18410577305393435432
9709674 26 18342742922559293902

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.95
2.01
0.64
0.06
0.26
0.01
-1.46
-0.11
0.59
0.16
0.08
-0.06
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.95

> <PUBCHEM_SHAPE_VOLUME>
147.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
73277
  -OEChem-09031415243D

 10 10  0     0  0  0  0  0  0999 V2000
   -2.6080    0.0912   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.1817    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.1513   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.0466    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.1925    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.2228   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -0.0770   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    2.1844    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -2.2094   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.1110   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73277

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.18
10 0.15
2 -0.62
3 -0.62
4 0.49
5 0.16
6 0.16
7 0.16
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011E3D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3075

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18339361975684844587
21040471 1 18266459999708753088
23552423 10 17757003207093317254
29004967 10 18334581213417826401

> <PUBCHEM_SHAPE_MULTIPOLES>
135.96
2.65
1.35
0.6
1.51
0.02
0
-0.06
0
-0.35
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.817

> <PUBCHEM_SHAPE_VOLUME>
81.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
73078
  -OEChem-09031415243D

 88 94  0     1  0  0  0  0  0999 V2000
    1.0514    0.3972   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.5554   -1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    2.8830   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.3927    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.8170   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    0.9812   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    3.6855    1.3457 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5681   -5.6401   -0.1876 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3275    2.6597    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6846   -4.4648   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1491    2.6923   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    5.0136    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.8715    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    5.0664    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -3.1621    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    2.7798   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.7127    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -3.1648    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -4.4568    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -4.7461    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.5596   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.9406   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.2932    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    3.9139   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -0.7313   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.3121   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -1.9473    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.6247   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -5.6985   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.7333    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.8029   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.7357    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.9575   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    3.2049   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.8428    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -3.6592   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.4990   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.7507   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -1.7799   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.8739    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -2.6881   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    1.4010   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.4694   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.5298   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    0.9211    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737    0.5770    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.6765    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.3772   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    5.7513    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    5.3517    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    5.1266    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    5.9822    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.1774   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    3.7998   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -6.5872    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -5.9094    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -4.5207    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -4.4346    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.8135    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -5.7288   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -1.9300   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3132    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.9989    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.2902    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    4.8233   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.9482    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -4.8395   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -5.7498   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -6.6091   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.2721   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    4.2593   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.8897    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -4.3486   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    3.4577    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.1909    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.6302   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.4124   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3285   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.4422   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    3.2025    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    2.6284   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.4927   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.8891    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    1.9448    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.3369    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.2590    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2548   -0.2651    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    1.4133    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  2 43  1  0  0  0  0
  3 31  1  0  0  0  0
  3 44  1  0  0  0  0
  4 32  1  0  0  0  0
  4 45  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 26  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 30  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 31  1  0  0  0  0
 24 65  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 32  1  0  0  0  0
 27 66  1  0  0  0  0
 28 31  2  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 70  1  0  0  0  0
 34 38  2  0  0  0  0
 34 71  1  0  0  0  0
 35 40  1  0  0  0  0
 35 72  1  0  0  0  0
 36 41  2  0  0  0  0
 36 73  1  0  0  0  0
 37 42  2  0  0  0  0
 38 42  1  0  0  0  0
 38 74  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73078

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.17
10 0.41
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.14
17 0.27
18 -0.14
19 0.14
2 -0.36
20 0.14
21 0.08
22 -0.15
23 0.27
24 -0.15
25 0.08
26 -0.14
27 -0.15
28 0.08
29 0.27
3 -0.36
30 -0.14
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.08
4 -0.36
40 -0.15
41 -0.15
42 0.08
43 0.28
44 0.28
45 0.28
46 0.28
5 -0.17
6 -0.36
61 0.15
65 0.15
66 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
6 11 13 21 24 28 31 rings
6 15 18 22 25 27 32 rings
6 26 33 34 37 38 42 rings
6 30 35 36 39 40 41 rings
6 7 9 11 12 13 14 rings
6 8 10 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011D7600000002

> <PUBCHEM_MMFF94_ENERGY>
206.5927

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18337107869906933749
10439779 11 18195499662636378931
11014199 57 17689717454769727235
11135926 11 18334568049364631277
11285246 1 18055387719604282734
11399939 17 17981043016489789384
11434127 23 17547569743825384124
12128747 34 17258216797052253412
12608794 3 17834988598886383480
13560911 43 18046063753410905715
140371 6 18121213186745879674
14040221 299 18410567410068425716
144659 178 17905325130956863974
14725015 67 17979073013933227487
15297060 5 18341057422762795800
15320467 1 18410288091123001831
15351339 4 18410853299775455658
15400415 2 18337672035679497629
15968369 26 18190442897460351353
16112460 7 18342751714800551553
17627616 140 18336832996252232631
19319366 153 18410014355345413621
20764821 26 18267000878241952339
21796203 349 17472737661011958323
21987440 362 18333447668870286734
23516275 137 18189919551031180393
42626532 9 16673874775465683498
50677037 204 17617940236540527158
5776283 40 18264227871278379142

> <PUBCHEM_SHAPE_MULTIPOLES>
901.48
10.19
9.92
1.91
12.83
4.97
0.31
-1.9
-1.51
-8.51
1.04
-1.45
-0.47
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1982.644

> <PUBCHEM_SHAPE_VOLUME>
486

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72894
  -OEChem-09031415243D

 19 19  0     0  0  0  0  0  0999 V2000
    1.7655    0.2154    0.1071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.4728    0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -1.0465    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.2339   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.2401    0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    0.2033    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.9923    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.4231    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.9684   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.4472   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    0.2515   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    2.3685    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.8924   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    2.3968   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    0.2703   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.1013   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.6204   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -3.0913   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.3026   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72894

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.45
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.42
17 0.42
18 0.4
19 0.4
2 -0.65
3 -0.65
4 -0.98
5 -0.9
6 -0.01
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011CBE00000001

> <PUBCHEM_MMFF94_ENERGY>
22.2424

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18129386062632842421
12716758 59 18340216274945289246
12897270 3 18411699868142305213
12932764 1 18411423912119455049
14325111 11 18410851053739895881
15775835 57 18336270058888404744
16945 1 18270119002902601481
20645464 45 18131066077882606536
20645476 183 17894923965474573743
20871998 184 17912928567190085719
21028194 46 18261954055250746105
21040471 1 18409168817886369255
23552423 10 18187083918848100131
23559900 14 18128543661719347934
2748010 2 18411134775015975413
369184 2 18341041982439652185
5084963 1 17749668493593341289
66348 1 18410011061031156697
8030462 33 18334013908225174559

> <PUBCHEM_SHAPE_MULTIPOLES>
208.52
3.67
1.81
0.84
0.11
0.4
0.23
-0.57
0.06
-0.17
-0.17
0.53
-0.07
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.837

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72493
  -OEChem-09031415243D

109112  0     1  0  0  0  0  0999 V2000
   -2.1589    0.8811    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    1.3953   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -2.0390   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.2184    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    4.2543    2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.5854   -1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    4.3202    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -2.8249    1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    2.4822   -2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -1.5690   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -6.1711    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -6.2598    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    2.6269   -0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.1286    2.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0541    2.0778    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.6932    1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2166    0.3784   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7355    1.4582    3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.2851   -1.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3392    3.2706    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.7077   -0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0842    3.1391    0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7666    0.6310    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    3.0155    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1374   -0.6531   -1.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4870    0.8453   -0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8818   -0.0627   -2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    2.3565   -0.4738 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4472    1.9889   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9022    1.5008   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6708    4.3306   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    0.8281   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2114    0.7316    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -0.3637    0.6690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116   -2.5564    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4564   -0.6323   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -1.8086   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -3.7803    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904    3.0859   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -5.0215   -0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4360   -5.2056    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2550   -3.9096    0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4312    0.1511   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -1.0916    1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    3.0810   -2.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    2.2496   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -4.0399    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -6.2941   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    2.5159    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    2.7798    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.0986    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.6077    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.9696    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.8718    3.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    1.2818   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.3456    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    2.2280   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    1.4268    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    0.7658    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -0.3507    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    2.4309    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.2862   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.1012   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.0420   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.0727   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.6833   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    2.4876   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8096   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    0.8024   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    4.2560   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    4.3813   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    5.2849   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    0.3921    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    1.4172    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    0.2321    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -1.0969   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.8396    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.8864   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.6597   -3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -2.7707   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -3.9885    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -3.5858   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    2.8785   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    2.7725   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    4.1690   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -4.9230   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -5.5141    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    4.6608    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.6608   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983    0.3899   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -0.9376   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    0.4437   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3834   -1.5974    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.8312    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.3922    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    1.7548   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    2.2648   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    3.6271   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    3.8090   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737    3.0532   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    1.3453   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157    2.1515    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -3.1001    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -4.8398    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -4.2288    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -5.9926   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -5.4744   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -6.3484   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -7.2272   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 26  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 32  1  0  0  0  0
  6 36  1  0  0  0  0
  7 24  1  0  0  0  0
  7 88  1  0  0  0  0
  8 35  1  0  0  0  0
  8 42  1  0  0  0  0
  9 29  1  0  0  0  0
  9 96  1  0  0  0  0
 10 36  2  0  0  0  0
 11 40  1  0  0  0  0
 11 48  1  0  0  0  0
 12 41  1  0  0  0  0
 12106  1  0  0  0  0
 13 30  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 62  1  0  0  0  0
 26 29  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 32  1  0  0  0  0
 28 39  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 30 33  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 43  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 44  1  0  0  0  0
 34 76  1  0  0  0  0
 35 38  1  0  0  0  0
 35 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 40  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 40 86  1  0  0  0  0
 41 42  1  0  0  0  0
 41 87  1  0  0  0  0
 42 47  1  0  0  0  0
 42 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72493

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
23
14
12
6
24
10
15
16
21
29
9
11
4
25
27
19
20
18
2
13
17
22
28
5
26
3
7
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.3
10 -0.57
106 0.4
11 -0.56
12 -0.68
13 -0.81
14 0.05
15 0.09
17 0.28
18 -0.05
2 -0.56
20 0.51
21 0.28
22 0.06
24 0.28
25 0.06
26 0.56
29 0.28
3 -0.56
30 0.27
32 0.28
34 0.28
35 0.56
36 0.66
4 -0.56
40 0.28
41 0.28
42 0.28
45 0.27
46 0.27
48 0.28
5 -0.57
53 0.1
54 0.1
6 -0.43
7 -0.68
8 -0.56
88 0.4
9 -0.68
96 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 12 donor
1 13 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
1 9 donor
6 4 26 29 30 33 34 rings
6 8 35 38 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00011B2D00000001

> <PUBCHEM_MMFF94_ENERGY>
154.9221

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 18343311361902912376
11285246 1 17553455361166422751
11297750 10 17619911003616474551
11991303 11 18341343248873784292
12788726 201 18201440311371476688
14790565 3 18336821988166734686
15200665 1 18337685160576164838
15790856 291 17988064690712054478
16112460 7 18333447643474814064
19319366 153 18269546157407983335
4058900 60 18409730621162858358
4616759 239 18123740114376725728

> <PUBCHEM_SHAPE_MULTIPOLES>
912.4
14.46
8.54
2.58
19.46
15.24
-0.35
-18.23
6.26
-5.68
-1.22
-0.17
-1.5
-4.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1854.388

> <PUBCHEM_SHAPE_VOLUME>
527.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72326
  -OEChem-09031415243D

 82 86  0     1  0  0  0  0  0999 V2000
   -6.0058    1.3789    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -2.8314    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.9762    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.8888   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    0.4621    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7525    0.1825    0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7961    0.5700    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2123    0.2106   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8884   -1.1708   -0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.5067   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -2.2725   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9706   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.5008    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5576    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -2.2062   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.9184   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.1792    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1401   -0.4497   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.9937   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -0.8445   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.5094    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4828   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    0.5487    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.4355    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.0231   -0.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6317    2.0233   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.6739    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    2.5873   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0311   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.3192    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.7785   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    3.6205    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    0.7580   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.1269    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.4267   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2535   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.9642   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -2.7480    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -2.9975   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -1.7724   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.2865    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    2.5047    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.0025   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    2.2401    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -3.2040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.9573   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.6394   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -2.2679    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.1661    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.4802   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.6511    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -0.7768   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.5737   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.6484    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.5010    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8572    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.4096   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.2281   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4826   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    0.4355    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.1272   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.8693    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.5982    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.9630    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    1.1309   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    3.0412   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.8291   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.9110    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.9493    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973   -1.0092   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -0.4547   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -2.0728   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -1.2242    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -2.3821    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.0400    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    2.2943    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -3.5907    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.4166   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    3.8418   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.2855   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    4.6385    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.4742    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 76  1  0  0  0  0
  2 27  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72326

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
17 0.14
2 -0.68
25 0.28
27 0.28
28 -0.28
31 0.14
32 -0.3
76 0.4
77 0.4
81 0.15
82 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 18 29 30 hydrophobe
5 8 9 17 20 23 rings
6 3 4 5 6 13 14 rings
6 3 5 7 10 12 16 rings
6 4 6 8 9 11 15 rings
6 7 10 18 19 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011A8600000001

> <PUBCHEM_MMFF94_ENERGY>
165.3227

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410853308655534277
10906281 52 17988379117136327503
12107183 9 17976817588818517384
12166972 35 18409732854582989892
12236239 1 17989486316291333334
12403260 363 18340201895210256849
12422481 6 17967810544225245549
12616971 3 18272645736362970799
12633257 1 18339359665483322738
12788726 201 17274834523399113001
13224815 77 18202289099766549274
13533116 47 18041556936905771314
13583140 156 18113629970954885448
13782708 43 17749106638909913059
13785724 45 17979917103925072990
13811026 1 18409162251340368147
14251764 38 18337114470965829021
14528608 73 18342740749337321660
14787075 74 18413670231718349035
14790565 3 18342460386709433877
14856354 85 16559036034557714695
15183329 4 18342172250602431063
15196674 1 18413388739640799453
15788980 27 17968100781140519299
17349148 13 17917993862608408083
17844677 252 18335425651349125461
18681886 176 18202279204779298634
20511986 3 18271230703705611784
20715895 44 18268144249849297989
21033648 144 18336539529526605516
21033648 29 17240751891762313301
21267235 1 18343029882256779086
21315764 268 18261105240953975197
21859007 373 17460300067647716797
22149856 69 17704082793879436211
23522609 53 17772778137062442025
23559900 14 18201162057667912278
23569943 247 16879617172928514082
2838139 119 18343298210301563101
3004659 81 18412262818327685602
335352 9 18412827989327845110
34797466 226 17918000502649018647
3493558 16 18411425007263003077
350125 39 18411419523216987532
3680242 22 18339361864089821226
4015057 19 18409164433094499729
4058900 60 17969793063086081564
4073 2 18114185297615968130
4325135 7 18202561783235381727
4340502 62 17967529120872336666
460360 51 18268165192062126833
474 4 18261394489953087206
5104073 3 18409733958790102963
5283173 99 18336261245890073285
6086070 43 17971452040683670724
67856867 119 18412538825563219088

> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
14.28
3.18
1.42
7.25
1.18
0.02
2.52
0.47
-3.39
-0.06
0.19
-0.21
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.268

> <PUBCHEM_SHAPE_VOLUME>
361.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72287
  -OEChem-09031415243D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.8838    1.9389    1.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.9053   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.2141   -0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -3.6722    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -2.1599   -0.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4611   -0.9204   -1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -2.5812    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -3.3452   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7758   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.7028   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    1.5955    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.5153    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.5734   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.4325   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.0295    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -3.3051    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.1560    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    2.0034    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.1367   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.9243   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    1.9262    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929    1.7077    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.5055   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.9050   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.6379   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.2750   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -2.8907    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.7247    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -4.1903   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -3.0519   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -3.6968   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.0124   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -0.1118   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -3.2024    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -4.8917    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -4.3252    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -3.3257    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -4.0423    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.3247    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.7791    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.6218    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.7047   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    2.3930    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    2.0934    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    1.1235    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    2.5990   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    1.2164   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72287

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
10
4
3
8
2
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.2
10 0.1
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.27
16 0.27
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
3 -0.57
32 0.15
33 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.37
7 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 8 hydrophobe
6 1 3 9 10 11 12 rings
6 10 12 14 18 20 22 rings
6 9 11 13 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011A5F00000001

> <PUBCHEM_MMFF94_ENERGY>
92.34

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 13958587573031191612
107951 10 18335143124221660550
10906281 52 17703246104048442288
1100329 8 18337386020436629586
11045515 52 10231757773161299704
11578080 2 17753893801300714821
11582403 64 13155340826106164359
12156800 1 17099223901723046514
12160290 23 17976796998518557263
12549972 3 17985822864450350816
12553582 1 17260195393964513279
12592029 89 18189332385872470448
12644460 14 17915191122298166993
12788726 201 17762318611073136498
13083527 12 17977091367192786033
13135754 10 17606412191977478794
133893 2 17902479655109812199
13681431 1 17763171449981254175
14955137 171 17985819329059639502
15463212 79 18189322628060695408
1813 80 17620749484259056375
20567600 347 18412544297525634071
20600515 1 16753795479079357093
20645476 183 18336825398223263132
21421861 104 17837505054748540673
21524375 3 18413385432173259501
23419403 2 17762669110627925871
23558518 356 17980184602560555900
23559900 14 17270031693584625229
2748010 2 16260637610547762769
298252 57 17203889664802842797
3380486 145 17191786498534132662
3383291 50 18131071533087873462
35225 105 18193276514348967922
3759504 43 18335143141264249612
394222 165 18268991986235696771
404807 78 17681807917057318263
4058900 60 18263938647779823552
4340502 62 18265071175648963553
576247 118 17039228182285540730
59755656 215 18200872984967817599
59755656 520 18410854378002242588
6138700 20 17986962851870808846
81228 2 17762319719501590709
9709674 26 17558255798826186788
9981440 41 16480746558263039080

> <PUBCHEM_SHAPE_MULTIPOLES>
461.35
6.81
4.71
1.9
1.6
6.93
-0.36
-7.43
1.96
0.99
-2.48
-0.2
1.31
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.053

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72281
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
    0.5141   -0.7165   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    2.9075   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    1.6876   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -0.1582    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.0387   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.0583   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.4523    0.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3568    1.7161   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.2884    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    0.5529   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.8292   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -0.6497   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.1990   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.2282    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.5452   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -1.8637   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.0489   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -0.6721   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -1.8737   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.0782    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -0.0115    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -1.4911    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.5071    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    2.6029    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.7019   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.2332   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    0.2969    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -2.8023   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.6887    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.0325    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    1.4608    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.0217   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -2.8800   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -2.0426   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264   -1.4419    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694   -2.0104    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
9
5
4
15
8
6
2
13
3
10
14
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.42
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.42
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 10 12 15 16 18 19 rings
6 9 13 14 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
63

> <PUBCHEM_CONFORMER_ID>
00011A5900000001

> <PUBCHEM_MMFF94_ENERGY>
73.6392

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385446505481024283
10411042 1 18194121816423105338
11471102 20 18409169926478730480
11796584 16 16443342027874578162
12107183 9 17910968937132824129
12236239 1 17846221063984302073
12616971 3 17917710214889961797
12788726 201 17203341000464289091
13009979 54 17702673133724608786
13134695 92 18410293601487324228
13140716 1 18123469642847536848
13167823 11 18131071515358682387
13533116 47 18272370888399394179
13544653 18 18335989662196281748
13782708 43 17749390369229705499
13862211 1 18337392635181923138
13955234 65 18341610485865240312
14386348 63 17749112201113574505
15196674 1 18338237067952727936
15788980 27 18201716224112116893
15848702 151 18411421683047116253
15961568 22 16082220773320022900
17349148 13 17989488511072518439
17357779 13 18114455678328331812
17844677 252 18410017602572595909
1813 80 18200044927904478988
18186145 218 17530966852137296001
18222031 100 18341897338383513714
200 152 18343864416156517425
20028762 73 18272932678849938878
20645477 70 18334294266753059306
21033648 29 17894900850287790189
21033650 10 15864917500031889260
21065198 48 18130797732631560513
21065201 7 16443064997571703433
21267235 1 18341900654240723566
21641784 216 17969524636225772676
221357 26 18260261928641996813
22224240 67 18270956964624800488
22393880 68 17894902997781968067
22646028 1 17988923357816432195
23175994 123 18040723549883113301
23557571 272 17167857582534908229
23559900 14 16950575401388008491
2871803 45 18113902611463546650
314194 84 18272927224129968887
33824 294 18408885148888206786
345986 75 17987513719843856288
34797466 226 16732997426255352198
4073 2 18114188591977164635
42630746 31 18412828018981353920
46194498 28 17676489500969697381
465052 167 18343306950517948934
474 4 18198061580748437344
5104073 3 18272370819590383593
5281201 14 17894914018351350493
573450 72 17132114624115824881
602551 16 15195275464961939188
7970288 3 18194682570894618002

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.63
2.19
1.09
9.05
0.19
-0.11
5.12
-0.45
-3.78
-0.08
1.64
-0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.917

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72131
  -OEChem-09031415243D

 49 53  0     1  0  0  0  0  0999 V2000
    5.0693   -0.4346   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.1699    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.6038   -1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.9175    0.0463 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1173   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.0368   -0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4420    1.4862    0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8319   -0.4263    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.5522   -0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3246   -0.8777    0.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3910    2.4097   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    2.0026    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.3654    0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9073    1.0842    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.1450   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.8652   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.0138   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.4761    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -2.2871    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    0.2465    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -1.0865   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.5502    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -2.1297   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -0.4846    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -1.8031    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.0290   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.4926    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -0.5103    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.4273   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.5736   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.8922    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    3.4161    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    2.4854   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    3.0122    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0806   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -1.0025    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    1.4585    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.1299    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.9007   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    3.8794   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    3.0467   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    2.7374    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -1.9524   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -0.1227   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845    1.5736    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -4.0977    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -3.1570   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -0.2552    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -2.5912    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  1  0  0  0  0
  2 19  1  0  0  0  0
  2 46  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72131

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.27
13 0.28
15 -0.33
16 0.27
17 -0.18
18 0.18
19 0.66
2 -0.65
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -0.81
43 0.27
44 0.4
45 0.15
46 0.5
47 0.15
48 0.15
49 0.15
5 0.03
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
3 2 3 19 anion
5 5 15 17 20 21 rings
6 20 21 22 23 24 25 rings
6 4 6 7 8 9 11 rings
6 4 9 15 16 17 18 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000119C300000001

> <PUBCHEM_MMFF94_ENERGY>
48.9747

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260839210853396344
10616163 171 18413107238820529590
10906281 52 18115884051523259624
11578080 2 17315056789115457836
11963148 33 18335413625531270738
12107183 9 17908709432105390945
12236239 1 17988365961614511713
12553582 1 18340474642982292206
12596602 18 17418097667003743787
13140716 1 17979346787743296048
13150687 139 17898595283289629268
13402501 40 18409449214926872898
13533116 47 18343020008290021801
13544653 18 18261116283393806177
13685833 64 18261678172922958763
14341114 176 18341899592935194145
14617045 38 18410299116066745246
14790565 3 17761215809606803340
14840074 17 17988639735530310039
14863182 85 18336550512206023342
15196674 1 18410855490625826329
15250474 111 18127684040657170871
15352361 1 18409729569201604953
15664445 248 18264507233126067956
15927050 60 17404302296938309116
16992610 120 18048039860234696692
17349148 13 17821447975846306784
17492 89 18338513015575794426
17844677 252 18412550898748196569
17857418 61 18411133654230062123
1813 80 17603307046359565573
19141452 34 18271806865231656335
1979834 28 18131068242757399474
20028762 73 18272086153706932743
21033648 29 13758081757887235819
21033650 10 15648172954612424836
21197605 99 18195530526097709971
21267235 1 18410863169626158636
21279426 13 18263357006935403765
21421861 104 18261946371739026410
22950370 63 18408888434163700179
23522609 53 18120124786077945676
23559900 14 18410850005778600625
239999 70 18201726171768051702
3004659 81 18186801400194252148
314194 84 18339642368957693595
335352 9 18410012135907371053
3421961 26 18411134744771810952
350125 39 18412545426923158968
3633792 109 18410283706705041919
4073 2 18187932845362985643
4214541 1 18411418393413774169
4461854 278 17842854488077402871
463206 1 18266457805107487671
5104073 3 18270676455102926784
5283173 99 18042392570080046477
59755656 215 18408040727741572998
6823239 73 17987529117460257582
9709674 26 18408045108497607634

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
12.96
3.15
0.79
6.9
0.29
-0.03
5.49
1.59
-1.42
-0.05
-0.46
0.16
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.386

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72067
  -OEChem-09031415243D

 72 75  0     1  0  0  0  0  0999 V2000
    7.5940   -0.6348    0.9008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.3469    1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.5545    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1967   -1.0753   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678    1.7293   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -2.1576   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    2.8972    2.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -2.6157   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -3.2176   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    0.1027   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    3.8988   -2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    1.7339   -1.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.3634   -0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2287    0.7227    0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8905   -1.3358   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9122    1.3571    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6589   -0.5906    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1787    2.0688   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4044    2.5262    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    1.4552    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.2028    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    2.3617    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.6477    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    0.9404   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.3000    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.2657    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.1173    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -1.7951   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.1017   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.1198   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -1.1551    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    0.1810   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -1.0691    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    2.6843   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -0.5327    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -2.3224   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    2.0644   -3.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -4.4202    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    0.8788    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    0.0795   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7616    0.2924    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.0080    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.8809   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.0636   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    2.9702   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.1068    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    3.2284    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.8918    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.1875    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7814    3.1823    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    1.8728    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    0.5346    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450   -1.4959   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    2.1271   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -1.5797   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    0.7582   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.0326   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.0183    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    3.5296    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.5819    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -3.0817   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.3421   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -2.3555   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.5069   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    2.8477   -3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.3879   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -5.2180   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -4.3060    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -4.6993    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    1.7539    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.8500    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310    0.9778    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 53  1  0  0  0  0
  5 14  1  0  0  0  0
  5 54  1  0  0  0  0
  6 15  1  0  0  0  0
  6 55  1  0  0  0  0
  7 22  1  0  0  0  0
  7 59  1  0  0  0  0
  8 28  1  0  0  0  0
  8 36  1  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 32  2  0  0  0  0
 11 34  2  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 37  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72067

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
26
105
125
122
42
121
6
99
138
142
132
5
73
67
56
81
152
89
28
103
96
84
129
85
82
116
38
27
110
91
65
51
126
150
72
140
128
69
101
114
90
75
53
66
147
22
31
36
39
50
149
146
107
112
134
45
20
52
139
141
117
62
127
104
44
97
148
133
145
40
131
144
63
9
55
80
137
18
14
17
12
100
15
21
98
102
49
35
136
41
61
94
87
95
32
11
7
86
120
19
59
33
47
151
119
43
46
58
135
25
70
123
16
118
64
88
74
108
8
111
34
79
92
48
29
57
143
13
60
113
23
37
71
78
83
130
68
124
30
10
77
24
115
2
93
4
54
106
3
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.33
10 -0.57
11 -0.57
12 -0.73
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.44
2 -0.56
20 0.14
21 -0.14
22 0.28
23 0.03
24 -0.14
25 -0.03
26 0.08
27 -0.15
28 0.08
29 0.08
3 -0.36
30 -0.14
31 -0.15
32 0.54
33 -0.15
34 0.57
35 0.12
36 0.28
37 0.06
38 0.28
39 0.23
4 -0.68
5 -0.68
52 0.15
53 0.4
54 0.4
55 0.4
56 0.37
57 0.15
58 0.15
59 0.4
6 -0.68
60 0.15
7 -0.68
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 39 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 2 13 14 15 16 17 rings
6 21 23 26 27 28 29 rings
7 18 19 20 21 23 24 25 rings
7 24 25 30 31 32 33 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001198300000001

> <PUBCHEM_MMFF94_ENERGY>
157.4259

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18114180814207960236
10906281 52 18339660961633845546
10940486 97 18265050408722691678
11513181 2 17773328828814794359
11578080 2 13552630421362452476
11828532 37 17843681304405362071
12166972 35 18261671580100874713
12422481 6 18189619349996993320
13782708 43 15338299865280076236
13811026 1 17918273168874723274
14028597 1 16081632397872605504
14068700 675 18342455954198482080
14294032 229 18261956229190519836
15183329 4 18335424564658972744
15276724 80 17822008718740621580
15444296 9 18262238798903363174
15849732 13 18130500916448438458
18681886 176 18130494314825235971
22121540 332 17489014960573741712
23576562 1 18117003397077666830
340366 18 18261959677178554326
4017518 198 17846785105345662630
4058900 60 18335149665214688067
6086070 43 16878217679752501289
6328613 192 18337113470760194792

> <PUBCHEM_SHAPE_MULTIPOLES>
742.78
17.11
3.78
2.21
0.95
0.69
-1.12
-1.96
4.06
2.19
-1.33
-0.49
-1.72
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1569.735

> <PUBCHEM_SHAPE_VOLUME>
416.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
71771
  -OEChem-09031415243D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.3570    1.3844   -2.3916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.3061    2.7011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.1594    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.6106   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.0411   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    1.5305    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.0707    0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.9041    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -1.3085    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.1058    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.2676    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -2.0764   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.9130    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -4.0356   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -3.4399   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.5079   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    1.5743   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.0967    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    2.4081   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.9305    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.5861   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.7812   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.4744    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3140    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.7628    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.6097    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.7455    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.6401   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -5.0971   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -4.0381   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.9264   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    2.0803    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    3.2353   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.0139   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.5270   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    2.5009   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71771

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
191
76
116
80
160
166
154
60
33
178
152
59
162
16
9
159
79
184
123
104
20
115
81
190
186
64
93
24
7
19
78
179
142
67
68
165
139
147
133
149
55
18
180
14
95
12
110
132
187
40
114
150
63
185
89
37
105
96
103
168
167
137
97
172
27
88
41
72
183
112
111
74
102
193
66
161
36
13
73
23
43
169
148
6
120
87
3
2
56
99
31
35
125
127
82
128
26
118
140
134
15
117
49
83
34
75
175
25
61
108
22
153
129
85
50
126
157
39
71
143
52
174
58
54
5
164
146
131
28
51
163
170
45
145
177
70
90
188
46
151
4
106
21
156
192
94
189
29
101
171
182
53
144
138
124
130
113
121
107
155
69
119
92
91
42
17
100
77
173
86
32
48
57
176
62
10
109
44
122
11
65
38
8
136
98
135
158
181
47
141
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.2
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 0.66
17 0.18
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.34
23 0.66
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
36 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.6
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 23 anion
6 13 17 18 19 20 21 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001185B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0256

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18410578374793046813
10937287 8 18339922614956403658
11101153 10 17688311600885625300
11582403 64 16447804889515417999
12107183 9 18263348219638018794
12390115 104 18341906198547357672
13134695 92 17255114546079475247
13544653 18 8934990469649594666
13583140 156 16880177919647795738
13955234 65 17905335031157434763
14142880 1 18261106417706416415
14251764 38 18054499485987522320
14251764 75 18340776926970706681
15324884 4 17536621529471346819
15342168 16 18267581313023267693
17134986 127 18266742376618527358
18785283 64 18048875199889315978
19784866 34 18342172211552417913
204376 136 18339360768988932073
20600515 1 17327425512885472699
20645477 56 18341342179458465474
21756936 100 17346332470044146121
23227448 37 18340488970982895452
23419403 2 13896909429089815259
23557571 272 18058463169501565924
23559900 14 16809000996275373579
283562 15 18267015240407719203
3729539 64 17764056587350426206
469060 322 18041847341008473491
5252454 2 18408315584479811160
59755656 520 18130242501003291498
621550 34 18045227038126014765
6327066 14 18335134280583486756
633830 44 17629776577833629689
7399639 24 18189062988976883185
7808743 9 18409447016288713184
81228 2 18193846065788766675
9862522 239 18040988527626423284
9925002 15 17904504122484030327

> <PUBCHEM_SHAPE_MULTIPOLES>
448.61
10.12
4.28
1.74
15.56
4.52
-0.32
-13.34
-1.96
-1.11
1.07
-1.43
-0.81
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.235

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
71655
  -OEChem-09031415243D

 25 25  0     0  0  0  0  0  0999 V2000
    3.0374   -0.8958   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.4602    0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.2840    0.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.2182   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -1.1652    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5251   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.2064   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.8322    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    0.3093   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.6406    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.0020    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -0.4211   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.5210    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    2.1068   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.4176    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.6483    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.0584   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    0.8194   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.5650    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.9162   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    2.4084   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.1855    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.7158   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -1.1019   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.0365   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
9
7
2
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.71
12 0.55
2 -0.79
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.66
4 -0.85
5 -0.85
6 -0.85
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 donor
1 5 donor
1 6 donor
4 2 3 4 11 cation
4 3 5 6 12 cation
6 1 2 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000117E700000001

> <PUBCHEM_MMFF94_ENERGY>
32.773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334576849641389160
12932764 1 17917991685017973008
14128692 85 18343023251000879618
16945 1 18335709351239994016
19422 9 18272382987475299483
20201158 50 18187365458281066347
20361792 2 18201145642091449157
20653085 51 14563082547232267053
23552423 10 18188493471279845208
2748010 2 17759260861147406392
305870 269 9150911471963653533
449060 23 17917719031993733399

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
4.64
1.7
0.97
1.09
0.41
0.19
-1.67
0.89
-0.16
-0.09
0.15
-0.12
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.869

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
71447
  -OEChem-09031415243D

 57 61  0     1  0  0  0  0  0999 V2000
    0.6547    3.1145    1.2778 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -0.5845   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    0.6759   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    2.4815   -1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -1.2766   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.1686   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.1035   -2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.0501    0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.7134    0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.2829   -1.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.3801    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1497    2.1262   -0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9027    3.4473    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.2899    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2197    0.0714   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    4.6071   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    3.8239    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    1.8090   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.1205    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.5431   -0.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2958    0.2553   -0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5603   -0.9775    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.4845   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -1.9933   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.4845   -1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -1.2036    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -0.7965    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407   -1.0875   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -3.2664    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -2.4809    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777   -3.5059    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386   -1.7426    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -2.0336   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145   -2.3611   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.1938    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.0995   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.5712    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    5.5320   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    4.3911   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    4.8067   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    4.6957    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    4.0887    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    3.0040    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    1.6556    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.2696    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    1.0527    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    1.9876   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.7993   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.4142    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -0.3217    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -0.8680   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -4.0535   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -2.6842    3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -4.4920    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433   -1.9983    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558   -2.5187   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117   -3.0987   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 44  1  0  0  0  0
 10 20  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  0  0  0  0
 27 32  1  0  0  0  0
 27 50  1  0  0  0  0
 28 33  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71447

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
291
335
69
180
130
337
299
8
30
332
196
177
305
111
168
280
123
207
147
37
375
138
263
66
33
158
43
355
244
266
41
302
215
289
316
321
343
190
346
12
411
394
281
409
231
423
60
53
220
362
194
217
16
383
408
420
154
309
295
240
152
163
357
378
232
139
252
176
75
105
107
386
398
166
68
102
250
312
61
15
389
20
118
267
258
3
223
310
86
47
286
96
182
322
324
125
367
202
58
4
81
245
264
313
95
317
304
56
174
21
175
13
270
136
200
406
400
249
210
265
117
376
341
17
368
308
87
172
395
185
171
363
74
145
319
366
351
372
379
165
116
241
148
142
399
300
99
187
97
283
124
348
71
296
126
141
271
149
80
120
397
188
104
226
311
57
276
91
246
396
186
25
46
318
297
349
72
19
403
59
416
325
208
6
198
274
354
40
156
314
127
206
287
29
84
218
255
229
336
419
261
199
179
178
385
293
364
2
242
340
237
67
122
162
98
211
327
78
42
338
292
109
92
415
418
160
214
144
234
373
243
269
204
333
48
103
143
330
22
370
277
201
113
137
45
79
157
382
88
393
52
128
251
32
298
169
184
236
93
356
407
11
140
192
28
235
76
55
83
361
193
18
323
247
26
253
135
347
350
1
254
272
49
14
31
38
365
380
203
167
90
10
191
9
222
34
73
369
132
290
64
36
197
23
224
27
417
51
173
44
133
342
284
94
5
63
181
421
410
114
414
326
339
374
150
70
329
301
238
35
155
288
282
65
159
344
112
153
228
273
256
371
164
359
121
209
225
384
248
24
100
239
279
390
115
257
262
39
328
404
360
85
54
303
195
260
216
278
151
377
183
405
129
230
213
50
401
320
358
233
221
106
413
62
392
275
119
146
294
306
387
131
205
352
285
353
82
189
77
307
108
422
345
402
101
161
259
170
331
268
391
219
227
110
412
89
388
381
134
334
315
212

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.45
10 -0.99
11 0.44
12 0.36
13 0.23
14 0.28
15 0.58
18 0.66
19 0.57
2 -0.57
20 0.47
21 0.7
22 -0.14
23 -0.14
24 0.09
25 0.63
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.43
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.57
44 0.37
47 0.36
48 0.36
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.43
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 donor
3 13 16 17 hydrophobe
4 8 11 14 15 rings
5 6 21 22 24 25 rings
6 22 24 26 29 30 31 rings
6 23 27 28 32 33 34 rings
7 1 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001171700000007

> <PUBCHEM_MMFF94_ENERGY>
94.2601

> <PUBCHEM_FEATURE_SELFOVERLAP>
69.796

> <PUBCHEM_SHAPE_FINGERPRINT>
11227688 84 18339911676107873999
11488393 25 18120661489686297777
11672396 43 18272093743963625070
12166972 35 18040722467936548484
12422481 6 16988296316732347308
12895837 130 13840257070957125151
12988421 55 9439412345487898949
13690498 29 18040712598085357933
13782708 43 18272650143479581202
14118638 360 18335711555323536756
14211702 104 18341336583433096550
14251764 30 18339929315100279786
14950920 106 15697711627428230387
14951699 99 10879994670781145146
15183329 4 16443061699549101242
15324884 4 18126534982065271297
15467298 65 17969778580198885170
15876981 60 18114752525309805268
16067689 391 18336267855755584786
16114785 44 17201084678319865441
16120349 189 10087649173797417659
17686467 74 18409162226356983328
18927931 339 18334016090564796823
19309040 13 12902364830775034411
20505436 4 17097775647705000681
21307412 95 18335690673007810655
2260408 40 14979685394711112980
23559900 14 17678168516077377205
25025965 108 18128514025575587414
2838139 119 13334729137685786214
32027 91 18268988868290010347
393628 194 11169910563398404975
4015057 19 14562830879376122742
4169191 19 7997962480110217230
4330586 98 17459199649592222330
4756326 101 14404637429293025907
513202 73 18343584031631884510
58902169 19 16950568731952774838
6636798 310 15625368190706438375
6669772 16 17471866165067477221
7918774 8 18341898531856609136

> <PUBCHEM_SHAPE_MULTIPOLES>
653.39
19.49
4.81
1.87
32.88
3.68
-0.12
-24.24
-1.94
-5.4
0.75
-2.15
-0.75
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1420.466

> <PUBCHEM_SHAPE_VOLUME>
359.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
71414
  -OEChem-09031415243D

 67 70  0     1  0  0  0  0  0999 V2000
    1.9980   -0.3034   -1.2030 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    2.5911    0.3493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.7454   -1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -2.0139    1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.0267    1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -1.4786    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.0903   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -1.3095   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -2.9550   -1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.3061    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582    1.3104    0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459    0.9245    0.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9501   -0.4726    0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1920    1.0193   -0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4392    2.6540    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.0555   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    2.5463    0.1734 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8390   -1.5429    0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4128   -0.8930    0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5809    1.9995    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.1640    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.6081    0.7892 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3534    0.2592    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.5019    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    3.2998    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -1.1536    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -2.1844   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1165   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -0.6918   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -2.3295   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.3513   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -1.1856   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.9770   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -2.5943    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -3.3278    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    1.3336   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    0.8693    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.8186    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    3.4906    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.9910   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.8109    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    3.0672   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -2.4099   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.9520    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    2.1994   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -0.6440    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.0624    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    1.0713    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.5901    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    4.3457    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    3.3262    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    2.9073    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -2.1015    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -1.2183    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.3660    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -3.0704    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.7237    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9508   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -1.3231   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -0.3506   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -3.2856   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.1063   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    1.3238   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    1.4557   -4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -2.6819    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -3.6501    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -4.2130    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 57  1  0  0  0  0
  5 24  2  0  0  0  0
  6 29  1  0  0  0  0
  6 34  1  0  0  0  0
  7 31  2  0  0  0  0
  8 32  2  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71414

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
13 0.34
14 0.34
18 0.28
19 0.28
2 -0.34
22 0.48
23 -0.28
24 0.45
27 -0.29
28 -0.14
29 0.34
3 -0.43
30 -0.14
31 0.66
32 0.54
33 0.06
34 0.66
35 0.06
4 -0.68
5 -0.57
56 0.15
57 0.4
58 0.15
6 -0.43
61 0.15
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 10 11 14 15 17 rings
6 10 11 12 13 16 18 rings
6 12 13 19 20 22 23 rings
6 19 23 27 28 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000116F600000001

> <PUBCHEM_MMFF94_ENERGY>
123.7299

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 16988549204601908390
11578080 2 17025719148719566333
11763715 3 18265918945520323237
12403259 415 18113902628422213812
12422481 6 16773805796420754855
12616971 3 16774077375697817476
131258 38 16121030381928868631
13224815 77 18335135337219054072
13583140 156 17458620077962001680
13690498 29 18334014991079510695
13782708 43 18259987063551655762
14787075 74 18262234542263581809
14856354 85 18271821085815684191
14955137 171 17703794734110887625
15064981 194 18337968779016928213
15082195 135 17022613174315558974
15163728 17 16227449534630588380
15361156 5 18188791499356212641
15788980 27 16486967350360495952
17349148 13 17346315964917363012
17492 89 18341331111175042162
17980427 23 15357991014162603095
18608769 82 18341050839047299586
21033648 29 17894630331936220796
22149856 69 18270414900601253467
22393880 68 18187921742513607950
23559900 14 18341890762936354680
2838139 119 15719397192362671614
46194498 28 18042963358053227932
469060 322 17458343061556703631
484989 97 18412272739992991478
497634 4 18412268315933466121
5104073 3 18131349683273782136
563151 248 15482674623973326247
6086070 43 17749940086594323452
633830 44 18339921494366000696
7237137 82 18186238411807768983

> <PUBCHEM_SHAPE_MULTIPOLES>
664.65
13.82
3.51
2
3.07
0.34
1.26
9.27
3.77
-3.66
-0.53
-1.14
-0.22
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.276

> <PUBCHEM_SHAPE_VOLUME>
363

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
71203
  -OEChem-09031415243D

 44 48  0     1  0  0  0  0  0999 V2000
   -0.5277   -3.1329    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.8888   -0.2801 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6673   -0.8856   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.6263   -0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3644    0.5373   -0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3525   -0.4804    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.3319   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.9718   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.6283   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.9199    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    1.9999    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    2.9255   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.3330   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    2.7685   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.0854   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.7104   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.6755   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -1.7943   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.1997    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.5745    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.3037    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -1.0634    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.5161   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.2354    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.6442    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -2.7994    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -2.1748   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.3041   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.7038   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    1.0075    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.0815    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.9470    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    2.9781    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.8964   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    3.9253   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    3.2954   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.2334    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.7612    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -2.7690   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -1.7714   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    2.2664    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -2.6455    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.6802    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018   -1.7475    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 0.27
12 0.27
13 -0.18
14 0.18
15 0.52
17 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 0.29
41 0.15
42 0.15
43 0.15
44 0.15
5 0.45
7 -0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 cation
5 3 7 13 16 17 rings
6 16 17 19 20 21 22 rings
6 2 4 5 6 10 11 rings
6 2 5 7 12 13 14 rings
6 3 4 5 7 8 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001162300000001

> <PUBCHEM_MMFF94_ENERGY>
58.8014

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.052

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18130224972893603112
10967382 1 18265619960261957949
11132069 177 18409722980837804531
11640471 11 13900754494081489042
11680986 33 18266182922783971283
12011746 2 18338797806039969271
12035758 1 18201144504379173522
12236239 1 17458633255422747454
12403259 226 18340763737215200430
12553582 1 18261669286049943691
12714826 92 17531520993186678997
13140716 1 18411140238377951881
13172582 1 18336537313296768669
13224815 77 18271518788790004311
13583140 156 17024568192279298035
14178342 30 17836352023480242578
14790565 3 18337124414010213884
15196674 1 18410016532819504911
15209289 33 18343024341648545442
15536298 74 18271527580202989277
1601671 61 18339368452548255079
16945 1 18265041445072859741
17349148 13 18339063978733921879
17357779 13 18267854004343478621
17492 54 17970093160750799108
17492 89 18194122043582034083
17804303 29 18340771455155146502
1813 80 17603581932951538836
19591789 44 18410014299552886822
20028762 73 18200314441741311511
20510252 161 18196936561488582014
20511035 2 18057889245653729846
20645477 70 18189331441512447757
20691752 17 17968088767874457715
20739085 24 18190484751737660129
20905425 154 17979073778020674774
21033648 29 17988910155171432513
21267235 1 18337686251899122295
21421861 104 17536882074397191371
21756936 100 16837951532677956480
221490 88 18190193454006862435
22149856 69 18127707118307879579
22182313 1 18336527357663303828
23175994 123 17417253122352389230
23184049 59 18411974788961888433
2334 1 18337952415021776885
23402539 116 18340483379062109310
23419403 2 16543760621695633693
23558518 356 17251463579011537036
23559900 14 18411139155819482837
2748010 2 18337660971162312685
3286 77 17704071789328594306
335352 9 18337395937932217605
350125 39 18411426094015874773
484989 97 17037261693345608909
5104073 3 18340496655333120139
5939293 188 18409448132563530653
7364860 26 18339647870331037796
9709674 26 18191309479979154955

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
7.01
3.06
1.06
3.68
0.48
-0.37
-2.25
-0.95
-0.64
0.37
-0.89
0.32
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.73

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
70912
  -OEChem-09031415243D

 27 26  0     1  0  0  0  0  0999 V2000
    2.3343    0.9871    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.6600   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.6256   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.6749    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.4874    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.2970    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.6453   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884    0.1538   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8006    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.5426    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.7026   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -2.9694    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.1276    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5518    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.2593   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.5186   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.0590   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.5527   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.3013   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -1.6238    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.6391    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.1452    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.8133    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.8249   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.9157    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1125    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.5874    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
3
9
1
8
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.57
12 0.06
2 -0.57
23 0.37
27 0.5
3 -0.57
4 -0.73
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 2 10 anion
3 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001150000000002

> <PUBCHEM_MMFF94_ENERGY>
20.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338508746082506812
100427 49 18123477085308071923
15490181 8 18269000962506537056
16945 1 18409164411376680097
20645477 70 18343299259080627079
20711985 344 17118621176548336886
20871998 184 17117216524832122724
21160774 45 17543627986397843007
23552423 10 18412265004418741909
2748010 2 18192156112036803497
528862 383 18343015584431612735
81228 2 17259906217478295384

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.5
2.87
1.07
2.1
0.04
0.24
-0.64
0.14
-2.36
-0.2
0.26
-0.3
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.871

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
70269
  -OEChem-09031415243D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.5344   -1.7812   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.2601   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.0852    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    1.2165   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.5111   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    0.5365    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.9049    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.0551    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.8224    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -2.0374    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.3863    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.3890   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    1.9011    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    2.0265   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70269

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.37
14 0.37
2 -0.57
3 -0.49
4 -0.37
5 -0.51
6 0.39
7 0.63
8 0.69
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0001127D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.1493

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660644007855054532
16714656 1 18337675217542310052
18185500 45 18407757045061877906
21040471 1 18338797805997725409
23235685 24 18340482262111817729
23402655 69 17979055112937208837
23552423 10 18188209934945633718
2748010 2 18267303316532119516
29004967 10 18187938213644713977

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
3.09
1.58
0.56
0.54
0.27
0
-0.25
0
-0.5
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.581

> <PUBCHEM_SHAPE_VOLUME>
90.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
68844
  -OEChem-09031415243D

 44 45  0     1  0  0  0  0  0999 V2000
    0.3779    1.9156    0.2123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.2981   -0.5663 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -0.3542   -0.7189 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.9006    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.2729   -1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.2262   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    0.5548   -1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -1.7855   -0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.8905    0.8366 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8178   -1.9944    0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    0.2080    0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.0986    1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1831   -0.0653    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.4696    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.8035    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.5523    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.0543    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.5418   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.2049   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.6285    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.1345   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -3.5866    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -1.0570   -2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -1.6889    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.5238    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.5330    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    1.0510    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    2.5823    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -2.7130    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -2.0485    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    2.1226   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    2.0520    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -3.1792    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.9108    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.3749   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.4469    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.3930   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -3.0689   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.0421    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.2160    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -0.3620    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -0.9275   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -1.5517   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -1.6755   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68844

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
48
3
78
61
73
47
66
69
60
71
30
53
34
29
8
17
72
18
59
74
67
55
58
57
10
36
46
40
62
70
37
38
1
49
21
54
19
75
76
11
45
4
14
33
15
6
31
43
65
64
50
68
52
41
44
51
27
22
20
56
35
28
9
12
16
23
25
77
42
7
39
24
63
26
32
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.5
10 -0.9
11 -0.98
12 0.45
13 0.36
14 -0.18
15 -0.02
16 0.36
17 -0.15
19 -0.02
2 -0.08
20 0.27
21 0.28
23 0.28
29 0.36
3 1.5
30 0.15
4 -0.65
40 0.42
41 0.42
5 -0.65
6 -0.56
7 -0.65
8 -0.65
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 cation
1 10 donor
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 14 15 17 19 rings
6 1 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00010CEC00000002

> <PUBCHEM_MMFF94_ENERGY>
32.4583

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18131345319376707686
10756046 5 18191302663406899252
11796584 16 15698007378733724021
14931854 50 18265634112823173510
15163728 17 16226056548256351942
15475509 35 14476954601461842374
15475509 8 18338812130062421581
15664445 248 18260831509951382124
15848702 151 17846221093600810053
1601671 61 18260818324222038729
16945 1 17532365551171191552
17492 54 17386014991832153316
19784866 140 18201723929114757753
20567600 234 11530772530248994159
20645477 70 18059856203225671164
21637258 2 16415479320573085374
22713019 99 18341338863706627152
23559900 14 18197501929678227680
23566358 2 18189321386535201981
2818148 4 18054513508564516320
2838139 119 16225765246441785436
2871803 45 18412548704278156804
3060560 45 18338222881970862698
3323516 105 18412545405584946310
3472631 163 15792026618309699366
3886686 26 12169219195883601796
4990 188 18343015639997285569
5104073 3 10807362101124136159
59755656 215 18408037421080861941
6669772 16 18200584921769600434
7364860 26 18339065056427822019

> <PUBCHEM_SHAPE_MULTIPOLES>
440.59
10.68
2.99
1.66
6.14
1.3
-0.41
2.06
-7
-2.47
0.47
-1.31
0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.65

> <PUBCHEM_SHAPE_VOLUME>
267

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
68802
  -OEChem-09031415243D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.4596   -1.1169    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.0767   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    0.0969    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1590    0.0476    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.1067    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.4317   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    2.5121   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    2.6163    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -2.3980   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.5531    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.8474    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -2.3084    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.1079   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.7032    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.2585   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.1246   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.8444   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.0955    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.5800   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.4220   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    3.1596    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.8772   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    2.6518    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    3.5616   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -3.1005    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -2.7325   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.0433   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -3.1803   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.3508    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.1870   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -2.7819    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -1.7776   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.0055    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.1832   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    1.8021   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.05
11 -0.15
12 0.27
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 0.14
2 -0.9
27 0.36
3 0.45
30 0.15
31 0.15
32 0.15
4 -0.33
5 -0.18
7 0.18
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
1 2 donor
5 1 4 5 10 11 rings
6 1 2 3 4 9 12 rings
6 10 11 13 14 15 16 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00010CC200000001

> <PUBCHEM_MMFF94_ENERGY>
29.6653

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269813416844603504
10411042 1 17834114530256114618
10493431 412 18269847423810785177
10608611 8 18412823577753061352
10616163 171 18411421730445068734
10967382 1 18194402190911806961
11132069 177 18411696573897159968
12173636 292 18338514110576021477
12390115 104 18128556880537077520
12553582 1 18195522829637348855
12730499 353 17612023782015467477
13027679 85 18339642368810078477
13140716 1 18050293866188454721
13380535 76 18268707212476267318
138480 1 16537358784468728099
14790565 3 16605496164583175925
15196674 1 18410573950802275278
15309172 13 18194692457887351177
15442244 35 18265049124859701698
15536298 74 18341613660188599062
16945 1 18410576205691780232
18186145 218 18124880058045553132
193761 8 18266741272822286698
19591789 44 17978516334410005315
19868273 325 18337107964089732389
20510252 161 18343023267906624393
20871998 184 18273217516674311079
21029758 11 18269548494065221565
21029758 27 18190469457247810091
21267235 1 18337963397010832262
21501502 16 18337951190934946426
221490 88 17543630185506280499
2334 1 18410573963877107257
23402539 116 18342449378977416279
23463225 33 18408886269468631910
23557571 272 18271537463160108020
23559900 14 18199183993658579102
238 59 16599808927297123677
2748010 2 18411982468395231023
3312278 4 18410576205786706322
335352 9 18122343480472727662
34934 24 18408598158466664667
352729 6 18195808470584013523
474 4 17096378405097269364
5104073 3 18410573968525516346
54173680 148 18409731785167677715
69090 78 18338232644384170449
7097593 13 17826777163004641690
7364860 26 17691688213467087465
81228 2 18335423499385881193
8809292 202 18189898793222168403
9709674 26 18341898463570103870

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
6.47
2.82
0.64
5.14
0.02
0
0.69
-0.42
-2.13
0.03
-0.06
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.87

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
68712
  -OEChem-09031415243D

 29 31  0     0  0  0  0  0  0999 V2000
    2.4084    0.1368    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.1599    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.4620   -1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    1.2815   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.1063    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.0342   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    2.4263   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    2.4143    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.4807   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.4224   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0723    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.3695    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.4714   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.1738   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.0602    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.3506   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    3.1059   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    2.3085   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    2.3947    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    3.0783    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.0336   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.7336    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -3.3050    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -2.5825   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.3850    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.3464    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.3067    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.3886   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -1.3810   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
9
23
34
28
14
17
25
19
33
8
11
20
16
12
32
22
10
13
26
15
30
39
4
31
35
7
21
29
18
37
6
3
38
27
24
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.2
11 0.65
12 0.28
13 0.25
14 0.1
15 0.1
17 0.1
18 0.1
19 0.1
2 -0.82
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.4
3 -0.7
4 -0.19
5 -0.19
6 0.56
7 -0.2
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
3 2 3 11 cation
5 1 3 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00010C6800000001

> <PUBCHEM_MMFF94_ENERGY>
31.4753

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17327737301936095229
11322862 65 18126018069870752055
12138202 97 18266173933396133596
12500047 106 18193551160865377142
12716758 59 18196653999452648354
12932764 1 18336555919448497130
15669948 3 18261395511875670278
15848700 24 18269827765729237751
16945 1 18410010992459541857
17844478 74 18059859488669911154
18186145 218 10954275455375850355
18380122 1 18059000817502063752
18534176 82 18342450396552427244
20361792 2 18265615575069057375
20524608 308 18267585714889784535
20645477 56 18338520712251913456
20645477 70 17400633222499994591
20711985 344 18410290294293499323
20871998 184 18342460331017413927
20871998 22 18195526124056093443
21061003 4 17275105063241076306
21296965 67 18263926712503064259
21524375 3 17682677316208990609
21930827 45 18269557134969897392
228727 97 17821730558692296099
23402539 116 18340189822436820823
23419403 2 17687141638270853261
23557571 272 18341897415650759416
23559900 14 18340759361249927570
23598294 1 18335700507585885827
2748010 2 18194388108083457881
305870 269 17544753426368969832
5902787 121 17973436895490440403
6049 1 18060703879636021744
6333449 129 18340202994932874585
7364860 26 17548983707626378155
7615 1 17748827402180349372
8030462 33 17748829618130331546
81228 2 18409454678367645777
88987 49 18335980853339735452

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.23
2.49
0.98
4.17
0.95
-0.06
-2.27
-0.15
-2.88
-0.21
0.44
0.13
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.809

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
68094
  -OEChem-09031415243D

 25 27  0     0  0  0  0  0  0999 V2000
   -4.4836    0.6073    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    1.5235   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.3875    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.7124   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.6509   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.5825   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.8509   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.5819   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2700   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.6599    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    2.0813    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.1942   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.2573    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.5275   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.8883    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -2.6335   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.3201   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -0.2910    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -2.4531    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    2.9324    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.1669   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    2.1669    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -1.9170   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.14
12 -0.05
13 0.14
14 -0.14
15 0.54
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.6
20 0.4
21 0.15
25 0.15
3 -0.6
5 0.1
7 0.1
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 5 6 7 rings
6 3 4 5 8 9 12 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
000109FE00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9056

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163298927584789
10967382 1 18410575080415603876
10980938 120 18411981386000045538
11132069 177 18410004468288142400
11471102 20 18410852144418690685
12032990 46 18410017598055991547
12251169 10 18410851028028049450
12932764 1 17458336408019365539
13140716 1 18409728460847147186
13221675 6 18410575058956825523
13380535 21 18410863191143258083
13380535 76 18409728482216494778
13897977 150 18410570725318941180
14144814 61 18411420596409886467
14325111 11 18410575110454157089
14576447 43 17913472813115003247
14897335 6 18411696612356543749
15196674 1 18410574015374672647
15219456 202 18409169934715126779
15442244 35 18195810674018274498
15536298 74 18342739619987516030
15775835 57 18342461486089244748
16945 1 18266740182106022982
18186145 218 17821725031064325567
200 152 18060131033877418895
20201158 50 18410856525322606539
20528008 55 18411696582592407521
20645477 70 18341892970085295359
21267235 1 18411428280006528835
21501502 16 18411978083017369975
221490 88 18408895048440184074
2334 1 18410575132076686634
23402539 116 18201427035696013165
23402655 69 18342449319127539949
23463225 33 18409729538936458238
23552423 10 18334576841141313734
23559900 14 18341327808592948946
2748010 2 18410014355382011462
3312278 4 18340491178658908339
335352 9 18194683665867418999
34934 24 18340761628375533197
449060 62 18413392055150018504
5104073 3 18410012156474768827
528886 8 18411414029299506290
53812653 166 18271240633454014920
57096353 35 18268708483839257015
69090 78 18413102849548718735
7364860 26 18342176648728089310
8809292 202 18260835894706614331
9709674 26 18411141341815827367

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
6.44
2.07
0.6
2.14
0.11
0
-1.05
0
-1.15
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.159

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65981
  -OEChem-09031415243D

 69 71  0     1  0  0  0  0  0999 V2000
    0.6942    1.4795    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -1.4918   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    2.3214   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    0.2382   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.9446   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.7222    1.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0487   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    2.1489   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    2.2475   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    3.3527   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    3.5290   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.8236    0.6876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2554   -0.3164   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -1.2020   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -1.7918    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -1.3971    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -0.6893   -3.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.4502   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.0003    2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -2.4245    3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -1.9426   -3.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -2.8231   -2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.4370    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.2635    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    0.4689    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.6137    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.7382    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.4234    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    1.9286    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.8479    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    1.0689   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -2.1742   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -2.7780   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.1467   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.1427   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    2.3476   -2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    2.0054   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    2.3637   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    2.0662    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    3.2263   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    4.2589   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    4.3602   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    3.7839   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.1674    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -2.7992    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -1.8787    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -1.4115    3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -0.0186   -3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.5619    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -3.1464   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.1032    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    0.2051    3.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.7769    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -2.1883    4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.4476    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -3.4295    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -2.2333   -4.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -3.7979   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -0.7189    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.9880    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -1.6030    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.5861    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    2.9286    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.9664   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -1.4875   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.9974   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -3.4670   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -3.3207   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    2.4616   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3 31  1  0  0  0  0
  3 69  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  2  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65981

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
50
26
52
41
14
55
37
28
17
46
51
39
11
36
44
45
25
34
9
42
59
24
15
49
5
47
32
57
54
38
13
56
53
21
22
35
23
43
7
33
27
48
40
19
12
20
31
8
3
58
29
2
18
10
16
30
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
12 0.44
13 0.1
14 -0.14
17 -0.15
18 -0.15
2 -0.36
21 -0.15
22 -0.15
23 0.57
24 0.2
25 -0.14
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.65
30 0.09
31 0.63
32 0.28
4 -0.57
48 0.15
49 0.37
5 -0.84
50 0.15
57 0.15
58 0.15
6 -0.73
61 0.15
62 0.15
63 0.15
69 0.5
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
3 16 19 20 hydrophobe
3 3 4 31 anion
6 13 14 17 18 21 22 rings
6 25 26 27 28 29 30 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000101BD00000001

> <PUBCHEM_MMFF94_ENERGY>
98.3355

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 17416700033337945071
11331351 85 17681823021781473866
11582403 64 18121515793462749056
12156800 1 17272840168552250532
13617811 41 18131637764649347497
13726171 33 18127431139976035153
14932701 244 17681006394074847115
17809404 112 17275377699571165671
17980427 23 18336537253504928186
21033648 29 15285627833190761077
23419403 2 16661182816488265074
23559900 14 17774452568295057959
3052486 1 17703503397963079262
3493558 16 16892021176012799486
3737641 26 9654200752263666852
376196 1 17977412700025770348
437795 51 13973130968198761232
5081480 168 15647334074422112274
513532 50 18041012725535303606
57359948 33 17844242931124390337
5895379 119 18123200004283963200

> <PUBCHEM_SHAPE_MULTIPOLES>
645.69
12.78
3.69
3.65
16.92
3.67
-0.86
-2.62
-1.42
0.44
0.8
-7.21
-1.75
2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1349.611

> <PUBCHEM_SHAPE_VOLUME>
364.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65747
  -OEChem-09031415243D

 57 61  0     1  0  0  0  0  0999 V2000
   -5.1533    2.1292   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.5207   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    1.6434    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    0.1222    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.6173   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.9568   -0.1421 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.7642   -0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    0.1788   -0.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7714   -1.3071   -0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    0.3611   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -0.5430    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1228    1.1069    0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -2.1512    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -1.4861   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.9723   -0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0909   -0.2734   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3922   -0.4036    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.9068    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -1.4469    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.8556    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.8824    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.8969    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    0.4915   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    3.3115   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -1.4387    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    1.3631   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.5775   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    0.8014   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    3.0189   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    0.5227   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.7208   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    1.4158   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    0.1368   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.2875    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    2.1201   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.9283    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -3.2055   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -2.3844   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -1.6793    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605    0.9514    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.1067   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -3.9333    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.6885    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -3.3476   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -3.4040    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.6909   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    0.2740   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    3.1582    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    4.0265   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    3.7750   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.5117    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.5102    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    2.4248   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -0.9973   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    3.3980    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    3.2773   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352    3.5150   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 47  1  0  0  0  0
  3 21  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65747

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
11 0.45
12 0.06
13 0.27
15 0.28
16 0.28
17 -0.33
18 0.27
19 -0.18
2 -0.68
20 0.18
21 0.66
23 -0.15
24 0.28
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.28
3 -0.65
4 -0.57
46 0.27
47 0.4
5 -0.36
51 0.15
52 0.5
53 0.15
54 0.15
6 -0.81
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 7 donor
3 3 4 21 anion
5 7 17 19 22 23 rings
6 22 23 25 26 27 28 rings
6 6 11 17 18 19 20 rings
6 6 8 9 10 11 13 rings
6 8 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000100D300000001

> <PUBCHEM_MMFF94_ENERGY>
88.0992

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821727282402622640
10411042 1 17471857373280192035
10595046 47 18411412929719534246
11007060 377 18337394941056777594
11135609 187 18411133680084424472
11315181 36 17775004596330943400
12107183 9 17620192031610371915
12107698 1 17275101764442767096
12166972 35 18411417336403666869
12236239 1 18272650121329362014
12788726 201 17488741151949864385
13583140 156 15864340389898093406
13631057 29 18270958068162571303
13785724 45 17688300193431777962
14394314 77 18412550898532815289
14790565 3 18408886243835906948
14931854 50 18201718452941927725
15064981 113 17131274537445963212
15183329 4 18272377452001128286
15196674 1 18409445882296021246
15289351 153 17703789263647139480
18608769 82 18337674243176136459
19958102 18 14189570819494503268
20511986 3 18341880888669014224
21033648 29 17895460484494856180
21033650 10 17344660117781331232
21236236 1 18338517542191729990
23559900 14 18200584933773547641
2838139 119 18408321060320110974
335352 9 18408887331328088614
34797466 226 17846787333942064924
350125 39 18338797917650979431
3610482 184 16629428903049988904
4073 2 18113620131596760410
4258327 124 17677906818960795868
46194498 28 13685709724761301634
474 4 18409167680010550066
5080951 261 16009309941574735387
5104073 3 18040712567825700842
59755656 520 18334006211823862391
636775 72 18267861877974099912

> <PUBCHEM_SHAPE_MULTIPOLES>
557.5
15.91
3.08
1.07
11.87
0.54
0.49
10.37
-2.65
0.43
0.12
-1.27
0.2
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.458

> <PUBCHEM_SHAPE_VOLUME>
299

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65576
  -OEChem-09031415243D

 75 80  0     1  0  0  0  0  0999 V2000
   -3.3871   -0.9058   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637   -0.5893    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    0.4571   -1.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.9400   -0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -0.4381    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8692    0.8117    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -0.6480   -0.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.4605    0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1684   -0.7018    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9861    0.2959   -0.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9612   -1.4076   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.0137    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.4129   -0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9119    1.8866    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.1454    0.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -2.0514    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.3143   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4896    1.1899   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -2.2326   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.3049    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.4010   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.5468   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    0.3230    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    2.8028    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    1.0572    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -0.3784    0.6277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9677   -0.7841    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -0.6191   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200   -0.6757    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9093   -1.8388    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -0.4866    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    1.1465    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -0.5638   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.2996    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.0566    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.5465   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -2.3979    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.9258    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.0169    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    1.5217   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.2048   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    2.6048    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -1.2357    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -2.8102   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.2425    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.4684   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    2.1947   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    1.1342   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -3.2216   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.2296   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    1.2507    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    2.3328    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -2.4073    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -1.3978   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    0.3562   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -0.0841   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    1.5877   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    1.2862    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.1843    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    3.1731   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    2.8136    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    3.5088    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    1.3033   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    1.7460    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -0.5354    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    0.4507   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -1.7638    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -0.7057    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.5816   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8223   -0.4421   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949    0.2553    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -1.5017    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -2.8001    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929   -1.8609    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102   -1.7436   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  2 72  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  3 66  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 25  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65576

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
17 0.55
2 -0.68
26 0.28
28 0.27
3 -0.9
66 0.36
72 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
5 1 6 9 13 17 rings
5 4 5 6 9 11 rings
6 10 15 20 21 25 26 rings
6 3 17 23 27 28 29 rings
6 4 5 7 8 12 14 rings
6 7 8 10 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001002800000001

> <PUBCHEM_MMFF94_ENERGY>
101.1695

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.19

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334288808546199112
10050765 1 18123470479569197433
10299344 5 17775004600404656719
106641 1 17132111368430407234
11135609 99 18268430312484421543
11315181 36 17603590729271258129
11646440 116 18131073740320618896
11719270 70 18334292063746644618
11724838 91 18408603673785259214
11963148 33 18261385676327963738
12166972 35 18334860527952829220
12236239 1 17418094312491626433
12516196 113 18202563981736599048
12596602 18 17489873712929087339
13073987 5 18341895138822025712
13402501 40 18408322181617922162
13533116 47 18271806864593859624
13685833 64 18411138047628054825
13782708 43 18115870702896882814
13862211 1 18411702097446525153
13914758 101 15430027734532507589
14170010 4 18410854395023985632
14251764 18 18131070454280123288
14394314 77 18272658900739174001
14849402 71 17631730603027721504
14856354 85 15697996371291628909
15064981 113 14418675001445294675
15142383 8 11384119630634292930
15183329 4 18413668006724894562
15196674 1 18339924805527108600
15840311 113 17749395902038762852
15849732 13 17822290210205968135
17492 89 18123469367901343626
1813 80 17385449799563003228
18335252 114 7925636574584323843
18608769 82 18339922718379036539
19319366 153 18334572447675288642
19377110 9 17775007864495185219
19489759 90 15791731889116367981
19841028 212 17968088664753818666
20028762 73 18273215313942339415
21130935 74 18201442424047467626
21236236 1 18339923719269927201
21267235 1 18413393120507545262
21623969 137 18410858750168432870
22149856 69 18200326441562347203
22224240 67 18342735239400741554
23522609 53 18125192461425439817
23559900 14 18267296706841637057
23569917 315 18334582330326829178
23569943 247 18053674572724875482
23576562 1 13985246447453418794
3004659 81 18113617876854532512
335352 9 18411420631708660758
3383291 50 18334859441526648491
34797466 226 17274829077507071124
350125 39 18341614802692455305
3545911 37 18411699889759572954
4325135 7 18342454841764385999
4340502 62 18413953888818189790
5104073 3 18265901258796882936
58260988 393 16128381433119376202
59682541 35 18342737463713655890
59755656 215 18409168771623385214

> <PUBCHEM_SHAPE_MULTIPOLES>
600.67
19.82
2.17
1.08
2.63
0.34
0.25
-6.9
-1.86
0.11
-0.07
0.57
0.15
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1284.687

> <PUBCHEM_SHAPE_VOLUME>
332.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65492
  -OEChem-09031415243D

 53 53  0     1  0  0  0  0  0999 V2000
   -0.4398   -3.2598    0.3259 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    2.1566   -1.3615 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.7267    0.5708 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -4.6192   -1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.2634   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240   -0.4773   -1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.3275    2.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5373    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4717   -1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    6.2595    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.7357    1.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.9460   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -1.1036    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    2.9580   -0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -2.7885    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -1.7197    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.5640    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.3942   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.1650    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.5786   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.9776   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.8079    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -1.3728    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.0335   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -3.8278   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.9391    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -0.6901   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -2.3430    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    3.9243    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    5.3208   -0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8017    5.3980   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -3.3062    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -2.5180   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.7312   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.6764    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -3.3592   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -4.4904   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -1.1897    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -2.5665    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    0.2695    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.0563   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -2.8291    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -3.0855    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.3264   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    5.5726   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -5.2709   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -0.7373   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923    0.1780   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167   -1.7604    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    5.1398   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    6.4189   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    4.7259   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    7.1480    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  1  0  0  0  0
  6 48  1  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 29  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 44  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 32  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65492

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
7
8
3
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.68
11 -0.57
12 -0.73
13 -0.73
14 -0.55
15 0.3
16 0.3
17 0.09
18 0.09
19 0.08
2 -0.08
20 0.12
21 0.08
22 0.08
23 0.54
24 0.54
25 0.28
26 0.28
27 0.28
28 0.28
29 0.57
3 -0.08
30 0.34
34 0.37
35 0.37
4 -0.68
44 0.37
46 0.4
47 0.4
48 0.4
49 0.4
5 -0.68
53 0.4
6 -0.68
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 hydrophobe
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000FFD400000002

> <PUBCHEM_MMFF94_ENERGY>
101.5938

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410569544224287158
10794284 68 17763229840225673704
11049842 53 17320995564765559500
11991303 11 17257956796453015302
12160290 23 17544725981622504292
12166972 35 18202557402675149523
12788726 201 17833248844936472681
13140716 1 18192414303953825608
13590594 115 18411423877981574993
14251757 5 17978783515677851172
14363568 33 18336553831582707582
14955137 171 18410579478625768819
15081414 286 18410294756521874794
15927050 60 17690850377022296470
17980427 26 17910107241738502300
1813 80 18201450146361547886
20739085 24 18341905090335110235
21049683 271 18188784971095288460
21120745 212 18267034851528690076
21304303 282 8717107856538844792
21796203 349 18120405191696912323
22182313 1 18264183903323070852
23559900 14 18261101998675438599
24771750 20 17901396902518194028
283562 15 18119526540346458314
6679774 75 16027047928436677211

> <PUBCHEM_SHAPE_MULTIPOLES>
611.87
10.5
7.86
1.51
7.83
12.07
-0.34
-12.18
-0.18
-8.32
0.24
1.23
-0.15
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.422

> <PUBCHEM_SHAPE_VOLUME>
376.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65065
  -OEChem-09031415243D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.8771   -1.5668    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    0.3683    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -2.8744   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    1.1366   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.2729   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    0.5932    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5654   -0.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4384   -0.8472    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.7894    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    0.3228   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.4150   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.5345    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.3616   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.7160   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.0783    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.7647    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    3.2940    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.1387    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    3.0012    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -2.3691    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.1234    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
28
30
10
16
13
6
5
25
29
3
17
4
22
20
26
18
19
2
7
23
14
8
9
24
27
11
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.57
12 0.06
16 0.37
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 0.36
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000FE2900000001

> <PUBCHEM_MMFF94_ENERGY>
16.2193

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979635632635680926
100427 49 17618787298099835767
15490181 8 18194684756952759027
16945 1 18269283515572721550
19021347 4 18339643313270068227
19837323 101 18272090469889711993
20711985 344 18194989523621629190
21028194 46 18265895752648964545
21040471 1 18339365158561630996
21524375 3 18266171725772452161
23211744 25 17915717835079690433
23419403 2 16409813743303413011
2748010 2 18266752298045403742
305870 269 17979350859308976128
7364860 26 17406832886962045049
81228 2 18338240491052050123

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.7
2.75
0.94
1.86
1.58
0.08
-2.66
-0.38
-1.36
-0.09
-0.16
-0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.221

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
64971
  -OEChem-09031415243D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.0556    1.1972   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -2.7463    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.1664    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.9517    0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8148   -0.8125   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3215    0.4773    0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6849    0.2334    0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8561    0.5186    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1252    0.3112   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4948   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8142   -1.0635   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5666   -1.9249   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.5042    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1812   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.5963    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.9122   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.0779   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.4343   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.2522    0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4221    1.9464    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.5530    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3468   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.7184   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.6430   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.2424    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    1.0391   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9438    2.0515    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -1.6362    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913   -0.9992    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -1.2876   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.6807   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    2.9381   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    3.6749    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.8262   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.1064    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.5899   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.1679   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.9518   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.6810   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.2693    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.5060    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -2.8689   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.6711    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.0790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.2615    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.6021   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -2.3287    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -3.0735   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -1.7945   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1917    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    2.2710   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    2.6726    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.5310    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -0.9144    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.7456    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.0901   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.6019   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.2093   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.5951   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -1.4522   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.4786    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    1.2598   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.5630    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.7858    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.8104    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.3131   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.9499    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    3.0637    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.0982    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.9958    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.3583    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.9970   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -2.3563   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.1809   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.8164   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.4532   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.6108   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    4.0104   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -3.1313    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    4.7081    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    3.4808    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 75  1  0  0  0  0
  2 28  1  0  0  0  0
  2 79  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 19 50  1  0  0  0  0
 20 27  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64971

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.06
19 0.14
2 -0.65
26 0.28
28 0.66
3 -0.57
31 -0.28
32 0.14
33 -0.3
75 0.4
79 0.5
80 0.15
81 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 18 29 30 hydrophobe
3 2 3 28 anion
5 9 11 19 23 24 rings
6 4 5 6 7 13 15 rings
6 4 6 8 10 12 16 rings
6 5 7 9 11 14 17 rings
6 8 10 18 20 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000FDCB00000001

> <PUBCHEM_MMFF94_ENERGY>
156.1044

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412543253832750445
10906281 52 17845671308439432807
11089746 13 18334858316291941878
11578080 2 17459487700136781056
12107183 9 18049721815283696890
12166972 35 18059858329434910522
12236239 1 18187364303198718027
12403260 363 18341048523564126193
12596602 18 18113618984682106995
12633257 1 18338232666033093330
12788726 201 17560810905029950161
13224815 77 17703794703935138466
13533116 47 17968372351796597458
13583140 156 18041290910440582080
13782708 43 17894630314366117571
13811026 1 18410008866804008771
13878862 14 18263062401447325012
14528608 73 18342460369482364940
14790565 3 18270683180947650813
15082195 135 18131357397077288718
15183329 4 18343300349711929221
15196674 1 18342176661454748653
15788980 27 18412263913592059187
17349148 13 18059856151527768963
17844677 252 18409455769310587105
18608769 82 18339365283959987427
18681886 176 18202844358003314066
20511986 3 18341883138899775860
20715895 44 18269272353222030477
21033648 144 18335411426317286460
21033648 29 17022890259835640933
21315764 268 18261669281918903413
21859007 373 17605260784555349149
22149856 69 17632307770103366771
22393880 68 18057893626546875492
23522609 53 17772780336148994617
23559900 14 18202008677268258318
255183 451 17771636650761623446
2838139 119 18271241720138828061
3004659 81 18412263917686436500
335352 9 18341618097222099798
3411729 13 18336543923884829696
34797466 226 17918001581012747125
3493558 16 18341339937217187073
350125 39 18411419523206477100
3680242 22 18339082579509443315
4058900 60 17897174726692312676
4073 2 18041847323369408698
4325135 7 18131069325257541221
4340502 62 17895472630720053586
474 4 18042409213220489532
5104073 3 18409736149249888649
5283173 99 18337389340657176869
6036956 94 16248555145826669772
6086070 43 18044074787993346788
67856867 119 18412822499410282384
8988823 20 18113894949189220766

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
14.54
3.13
1.49
11.4
1.46
-0.13
2.97
1.27
-3.35
0.03
-0.25
-0.32
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1406.262

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
64945
  -OEChem-09031415243D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.0594   -1.3627    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.9016   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    1.5897   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.9257    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3998   -0.3254   -0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9713   -0.2220   -0.7573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7988    0.4702    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6399    0.2684    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    1.4673    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -0.3343   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.6194    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.1797    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.5137   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5820   -0.8468   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.7237    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.6510   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.7602    0.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1084    1.4353    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    2.0789   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8777   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376   -1.2675    0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3144    0.6755   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -1.7650   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -1.7784    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7009   -0.4322    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    0.4545    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -2.0292    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9349    1.2333   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    0.4224    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -0.7314   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.7677   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -3.0485    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -2.7876    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.1205    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.4539    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    2.4319    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.7939    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.9745    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    2.4057    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.6915   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -0.2475   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.8684   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.2117    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    2.4709    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -2.3642   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -1.9865   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    2.3765    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.8007    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.3119   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    3.0182   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.8587   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.4124   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178   -1.9612    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.6221   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    0.3807   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.7269   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911   -1.2435   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190   -2.8163   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.5933    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.8426    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.1272    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -1.2905    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.2232    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.3134    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.6636   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    2.2397   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.0307   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059    1.2642    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -0.2479    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    1.4514    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613    0.2592    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -0.5226   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.8468    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -3.2743   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -3.9170    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.9505    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123   -1.3851    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -2.9984    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.2068    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -3.7477    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5666   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 77  1  0  0  0  0
  2 31  1  0  0  0  0
  2 81  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 31  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 32  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64945

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
17 0.06
2 -0.65
20 -0.29
21 0.28
3 -0.57
31 0.66
52 0.15
7 0.14
77 0.4
81 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 12 28 29 hydrophobe
3 2 3 31 anion
6 13 17 24 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 20 rings
6 6 8 12 16 21 23 rings
6 7 10 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000FDB100000001

> <PUBCHEM_MMFF94_ENERGY>
145.9301

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941

> <PUBCHEM_SHAPE_FINGERPRINT>
11488393 25 16299495068532056346
12107183 9 17766284171668140379
12107698 1 18187082811078905692
12166972 35 18261114079986335132
12236239 1 18411702092888047609
12422481 6 17846220999185200799
12616971 3 18412825776412144759
12633257 1 17775568611409893363
12788726 201 17274834531577629961
13224815 77 17846778511657297365
13533116 47 18260552225523321922
13726171 33 17272868733995082520
13782708 43 17458623389239479106
14341114 176 18272652346154102267
14341114 328 18131071528159409079
14790565 3 17703515488296153769
14849402 71 18271239530444193552
14856354 85 18131077090716869535
15131766 46 18191590972046740181
15142383 8 18341890736470205520
15183329 4 17988927777438207889
15238133 3 16917074317419346923
15250474 111 18202272632910228199
15788980 27 18261109664611787349
15799311 1 18338247054015552219
1601671 61 17274829055604784805
17349148 13 18187085057241176392
17492 89 18196653986942864398
17844677 252 18260549996192949389
17857418 61 18343580724591592715
17980427 23 15696560379072722056
1813 80 18114179752702581477
19319366 153 18340761637335278790
19377110 9 18272090508576092378
20028762 73 18340204086198375314
20511986 3 18272076193666294423
21033648 29 17967799544618860149
21267235 1 18202004292533903742
22393880 68 17313372384261235119
22950370 63 18341893013119097697
23522609 53 18056226715385445113
23559900 14 17240493515298918584
23569914 152 16378836862970303007
23569943 247 17314779690304740547
3004659 81 18272655632352703518
3411729 13 16557605617074665152
34797466 226 16805607013943235381
350125 39 18343017770659663052
3633792 109 18187916275969994791
3680242 22 18131078107922530858
392239 28 18341900666941165235
4073 2 18263925612559050138
4098825 35 18187081728420223077
4340502 62 18334011726751326154
439807 62 18410855478057624163
460360 51 18056768632603883957
46194498 28 17531248370517191932
463206 1 18341326777611121234
465052 167 18273216395693114774
5104073 3 17846212284707289219
513202 73 18188491268505123017
6086070 43 17346014728970677329
70251023 43 18041275474723739272
7495541 125 18201717362099238992

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
15.19
2.63
1.69
7.5
0.48
-0.07
4.81
2.58
-2.68
0.01
0.52
-0.27
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1403.972

> <PUBCHEM_SHAPE_VOLUME>
365.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
62389
  -OEChem-09031415243D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.2249    0.1390   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.8323   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    1.7916   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -1.2096    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.1880    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.1035   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.4665   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.4935   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.4477   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.1037    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.1285   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.1718    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.2310    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.4789   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.4357    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    2.0551    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7612    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.7434   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.7743    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.8503   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.4407   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.3421   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.4192    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -3.2752    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.7328   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.6560    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    3.1063    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -1.2345    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
15
6
10
11
18
8
4
19
7
20
12
17
3
5
9
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.87
10 0.48
11 -0.15
12 -0.15
13 0.04
14 -0.15
15 -0.15
16 0.47
17 -0.15
2 0.03
20 0.4
21 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.62
4 -0.57
5 -0.57
6 0.51
7 -0.15
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
3 1 3 8 cation
3 2 4 13 cation
3 3 5 16 cation
5 2 4 7 10 13 rings
6 3 5 7 8 10 16 rings
6 9 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000F3B500000001

> <PUBCHEM_MMFF94_ENERGY>
39.2209

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703793652068973737
11405975 8 18336262323974350489
11471102 20 18409448107183798596
11615757 297 18272934925058785793
11796584 16 16516239627147327522
12107183 9 17695923133036267417
12236239 1 17703793630087877873
12596602 18 17131831001407702667
13167823 11 18202002135937821839
13296908 3 17894348878244104597
13533116 47 18343302595990472115
13631057 29 17626094614019138311
13675066 3 12463569599588709765
13862211 1 18337951178720477178
14251717 144 18410852161894108294
14252887 29 18261111889399838344
14386348 63 17821731645783200067
15375358 24 17749387100516454065
15375462 189 18060701701686754129
15477762 27 18410292484932431444
15961568 22 16153994672146892324
16719943 64 14233218798482326959
17870717 6 16950568757775423075
18186145 218 17530964666178342385
19050596 39 17775568637116361075
19078846 21 16988567887714823177
200 152 18343016697070800321
20279233 1 17675924313427822689
20281475 54 18201995560421876503
20432913 95 18410857663826257955
20645477 70 18335697234715486190
21065198 48 18131638880797031561
21065201 7 16732696147532469025
21267235 1 18341338812214765318
221490 88 18335702689693067780
2255824 54 18342740771018022740
22646028 1 18131630088898509213
22646028 28 18201998820180877815
23557571 272 17240755186176478165
23559900 14 17458059361180297824
23596394 208 17967524653926876903
2871803 45 18113615655718221491
312423 11 18341909458290755445
3268164 11 15936679441959982831
33824 294 18408320012632927490
42630746 31 18341893026505315296
474 4 17842546629010500088
5104073 3 18411417267710350329
5281201 14 17967533467194682485
573450 72 17275386499963942579
602551 16 15266769022514587581
9709674 26 18186805824390414323

> <PUBCHEM_SHAPE_MULTIPOLES>
324.95
11.02
1.81
0.96
5.97
0.15
0.01
3.1
0.09
-2.76
0
1.43
0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.353

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
60860
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.8502    2.2131   -0.0698 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.1290   -0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    0.5119   -1.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.1397    1.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.3396    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.1540    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.7564    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.6104    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.5815   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.7853   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.6893   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    0.2469   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.6657    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0606    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.7443    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -2.4722    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.7747   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -0.8480   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.6181   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.6075   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.2520    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.0491    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
4
11
8
7
6
3
12
2
13
5
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 -0.15
12 0.55
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.7
20 0.4
21 0.4
22 0.4
3 -0.85
4 -0.85
5 -0.14
6 0.39
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 donor
1 4 donor
4 2 3 4 12 cation
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000EDBC00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18270966730720586991
12138202 97 18131349687711264695
12186901 62 18342184366510039791
12932764 1 18343022224419494938
13024252 1 17894629296896347755
13296908 3 17203614813071688774
14123255 52 18266456508365019833
14325111 11 18410854339147069835
14897335 6 18339073775169163083
15775835 57 18260268508115019653
1741750 31 18341328886434457649
17834072 32 18408889503537477093
18186145 218 17847065471402190680
20279233 1 17418373606099814742
20645477 56 18413389821756644089
20645477 70 16271933683905088260
20711983 171 18335140877731848316
20871999 31 18343580763631361829
21524375 3 18263076613921101833
22926399 65 18341611490697598593
23402539 116 18272357647078777204
23557571 272 18201168718618603109
23559900 14 18060136510461744834
2748010 2 17837189843236093187
573450 72 18335686248626934858
6333449 129 18272930531491689369
6430166 295 18336823087393551777
77492 1 17894620470353270410

> <PUBCHEM_SHAPE_MULTIPOLES>
243.95
7.6
1.88
0.89
5.41
0.18
0.03
-4.27
1
-2.46
0.17
0.59
-0.12
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.091

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
57363
  -OEChem-09031415243D

 63 66  0     1  0  0  0  0  0999 V2000
   -4.4299    1.1024    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -1.2194   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.2925   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.6786   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.4272   -0.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3188    0.4372    0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    1.2039    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886   -0.2497   -0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0488   -0.5338    0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776    0.9648   -0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8892   -0.9799   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.3035    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    2.7851   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.2629   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.5004   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.5671   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    1.9794    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.5120    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.5676    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -1.8618   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    0.4946   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.0551   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -0.9685   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -1.3516   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.6120   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -1.7370    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.4109   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.2687   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.3085    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.3046   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6722   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.0856   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.7247    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.4030    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -2.2896   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    3.5367   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    3.1660    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    3.2560   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    2.3042   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.9837    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    2.9321   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.5165   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.7133   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.1201    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.2399    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.3212    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.4883    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.4218    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.6640    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.3349    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -2.7088   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    1.0700    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -3.0234   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -1.1014   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -3.2990   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309   -3.1511   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -2.3624   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -0.8713    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -2.3290    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -2.3413    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -0.0447   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680   -0.9301   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975    0.4643    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57363

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
16 0.3
2 -0.57
20 -0.29
21 0.57
22 -0.14
23 0.62
24 0.3
3 -0.73
4 -0.73
51 0.15
52 0.37
53 0.15
54 0.37
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
4 24 25 26 27 hydrophobe
5 5 6 10 13 15 rings
6 3 9 16 20 22 23 rings
6 5 6 7 8 11 12 rings
6 7 8 9 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000E01300000001

> <PUBCHEM_MMFF94_ENERGY>
91.7819

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18131639976567482334
10366900 7 17458348520196548760
11089746 13 11963392963751691182
11524674 6 16559028294536570247
11578080 2 16843303847912321418
11963148 33 18411410722281385454
12107698 1 18334294249768485752
12166972 35 18273216417468814024
12236239 1 18131354115463954329
12403259 226 18410288078022452260
12422481 6 17704076196461257071
12596602 18 17632297895060456312
12616971 3 14836112273940590880
12788726 201 18259979349626271035
12916754 54 18412263917486301249
13288520 33 18411136931495707557
13533116 47 18200876278965139864
13685833 64 18343021082316773110
13782708 43 18059572456306719766
13862211 1 18411701019272687911
14117953 113 18342453721811806247
14347332 77 18409444752423944012
14950920 106 16702301295555394627
15131766 46 15623655164285238233
15142383 8 14979963536096876578
15183329 4 15791725309237189071
15196674 1 18410292497321915981
15927050 60 17621318365266940620
16087824 20 18192147106889414805
17349148 13 18202007646238418251
17492 89 18339358544344085582
17844677 252 18343308058698443977
17857418 61 18411418427652004919
18222031 100 18410566310477481475
18681886 176 18412258454735904128
200 152 18273214187974345241
20028762 73 18343299275438161102
21033648 29 17559372705070992576
21130935 74 18199182894300237770
21236236 1 18411702050391847425
21267235 1 18410298012122909294
21682296 61 18341338811850898415
21774942 28 12540960890305597350
221357 26 18408884023237743884
22393880 68 18041831823006646989
22950370 63 18413109476604122109
23402539 116 18114181917497687805
23522609 53 18122659164696068028
23559900 14 17749392623770744993
2838139 119 11891332067168976655
3004659 81 18114176454061715605
314194 84 18340208621783066023
335352 9 18409163295671588213
34797466 226 13407078076683100435
350125 39 18341895186214345844
4073 2 18113904904960310643
4325135 7 18343584040654595767
46194498 28 17749388213150731604
465052 167 18343024418957775294
484989 97 17968671534759958850
5104073 3 18342452600002681968
5718773 13 18335698283489788482
59755656 215 18259702285449597619
7495541 125 17917990598528280456
7970288 3 18338513024160675086
9709674 26 18261116283146094328
9996256 80 18413108342590318238

> <PUBCHEM_SHAPE_MULTIPOLES>
533.95
15.45
2.71
1.05
2.99
0.66
-0.43
-10.41
1.57
0.62
0.5
0.48
-0.19
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.496

> <PUBCHEM_SHAPE_VOLUME>
298.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
57267
  -OEChem-09031415243D

 48 49  0     1  0  0  0  0  0999 V2000
    3.4655    3.3047    0.0178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -0.9564   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    2.0755   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.4290    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.4265    0.2295 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245   -0.7167    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.0315    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0001    1.0361    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    1.5924    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.8294    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.1864    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -1.1542   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -1.5274   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6447   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.1703   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.0960    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.1828   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.6520    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -1.6184    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    1.6270    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.7096    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -2.1256   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.3776   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4422   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.6216    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.8251    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    2.6715    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    1.4117    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123    1.3988   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    0.6812    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.9436   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.6765    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -0.5783   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -2.0852   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.4389    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538   -2.1994   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747   -0.6545   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803   -2.0512   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -2.4571    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -1.1241    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    1.0546    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.6546   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -2.8168   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -1.2995   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -2.9610    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.0513   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.8820   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.4743   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57267

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
13
51
34
56
107
92
68
23
98
88
43
47
81
29
91
73
66
59
9
77
31
57
44
106
70
80
25
22
55
3
86
42
62
24
67
39
49
103
46
17
89
69
30
93
76
64
75
16
95
21
54
35
8
78
40
50
6
100
26
101
12
19
48
104
90
63
37
10
5
96
79
85
7
18
105
41
15
28
102
38
11
99
45
84
58
94
82
97
87
36
83
4
74
52
32
27
20
61
60
72
53
2
71
14
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.3
12 0.27
14 0.54
15 0.09
16 0.08
17 0.08
18 -0.14
19 0.14
2 -0.57
20 0.18
21 -0.15
23 0.28
3 -0.36
35 0.37
4 -0.53
41 0.15
45 0.45
5 -0.81
6 -0.73
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 6 donor
5 5 7 8 9 10 rings
6 15 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0000DFB300000001

> <PUBCHEM_MMFF94_ENERGY>
57.0831

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821732702123784482
10595046 47 18271241729213695243
11578080 2 13697881378816396492
12107183 9 17766564547476393979
12166972 35 18342458157716697457
12236239 1 18202843249026324882
12403260 363 18344145895354316441
12596602 18 17989200439068213746
12616971 3 18342465833260767489
12633257 1 18261112950098446634
12670546 56 18412822499462887257
12760667 363 17896879851212124994
128620 24 15698006245125757147
13140716 1 18262233434790150226
13167823 11 18344143700663263031
13533116 47 18341046427825710177
13911852 28 18119804712578110698
14178342 30 17832698351163475120
14251739 40 18410855464729181751
14251764 18 18411416220318331330
14341114 176 18335426811238267411
14739800 52 17559664226261617096
14790565 3 17828497095670405308
15196674 1 18412265047336954929
15527383 91 18333735689297865360
15788980 27 18202004322049951283
17349148 13 18342462556000312187
17492 89 18265057014435549939
1813 80 17095526184468841372
18222031 100 18335979801014868594
18681886 176 18131345311213806842
192875 21 18409730703358145469
19377110 9 18059305348406772403
200 152 18343297098464000983
20028762 73 18272365360809003230
20157964 124 18335414725279196911
20511986 3 18200297871577284177
20715895 44 17983019951761460921
20739085 24 18259989292681627084
21033648 144 18262232339193428261
21033648 29 17095513011909717437
21065198 48 18343023311109602073
21641784 216 17242472533529464134
21709351 56 18341046329067888207
23402539 116 18272083877774360467
23559900 14 18260829349144546955
2748010 2 18194095484136544308
351380 180 18411698785879105585
474 4 18188491409822286537
5104073 3 18410017658354118873
5283156 175 18273209812431578599
57724786 102 17023200344054091381
6328613 192 18336841839922516036
67856867 119 18343579663998421273
9971528 1 18187364354527205756
9981440 41 17327736704667317961

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
13.11
2.86
1.23
11.02
1.41
0.26
-4.6
-0.75
-3.14
0.4
0.81
0.36
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.391

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
55245
  -OEChem-09031415243D

 67 71  0     1  0  0  0  0  0999 V2000
    1.9822    4.3175   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -6.1968   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.1974    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.9533    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0771    0.8019    1.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1749   -0.3688    1.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4663    2.9988    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7024    1.3975   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.5077    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    2.8890    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.1112   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4495   -0.9301    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -1.4268    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.5644    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.2704   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.7269    2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.4024   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -3.2415    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.6931   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.9321   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -4.5246    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -4.0342   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    0.7079   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.3587    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -5.0239   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.4449   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.9725   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.6230    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529    0.9299   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    2.1427   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342    2.1002   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    0.5622    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.3932    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.0232    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    1.1167   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.1805   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.9506    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    1.6309    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.3374   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.6785    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.9883    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.0575    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.6150    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    3.1636    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.8369    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2410    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.5635    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -3.4497    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    4.9343    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -3.3644   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -2.2391   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -5.2304    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -3.6224   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -4.5662   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    0.7429   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.0821    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    1.1966   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.5835    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    1.8680   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    1.3091   -3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    3.0093   -3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    2.9847   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    2.4639   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    1.5937   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682   -0.4953    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    0.5959    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    1.0718    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 49  1  0  0  0  0
  2 25  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 26  3  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  0  0  0  0
 24 56  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55245

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
11 0.28
12 -0.28
15 -0.14
16 0.14
17 -0.14
18 -0.14
19 -0.2
2 -0.57
20 0.14
21 -0.14
22 0.06
23 -0.15
24 -0.15
25 0.49
26 -0.2
27 -0.15
28 -0.15
29 0.1
3 -0.84
30 0.2
31 0.37
32 0.37
49 0.4
52 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.14
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
1 30 hydrophobe
5 4 5 7 9 10 rings
6 15 18 20 21 22 25 rings
6 17 23 24 27 28 29 rings
6 4 5 6 8 11 12 rings
6 6 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000D7CD00000001

> <PUBCHEM_MMFF94_ENERGY>
114.4187

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17193142076291854928
10554248 39 18124014769204008725
10721379 63 17680447553687469725
11488393 25 18191326912702952450
11505856 67 17467641828740385397
12156800 1 15867210162264694234
12160290 23 17684074060916143254
12549972 3 17272302515935441744
12788726 201 17472125653952617883
131258 43 17769104444779747894
13140716 1 18340188769890472779
13681431 1 18048311146139179950
13690498 29 16906085566068076134
13757389 114 17828221096143533453
14150022 121 9726537631345358932
14363568 33 18125986184055022402
14400156 350 18262222335956821605
14955137 171 18338792300219287746
15420108 30 18123437661945765442
16114785 44 17393898679029219024
1813 80 17838331879013469379
20739085 24 18125423225147559211
21033650 10 17613154483521185856
21120745 212 17333665873039021702
21716022 299 17978812120239021486
22899556 56 17122226939385743848
23558518 356 17471001953143559356
23559900 14 18197492923252367219
23929065 36 17116607382659200664
24941158 1 18195554548471679043
27425 322 18127967718672737373
3178227 256 18409451353846661642
3380486 145 16475942396708021770
35225 105 17978235189955938115
3729539 64 18265075573584503982
4058900 60 18262252061836784281
44317340 157 9655281628924397497
484985 159 17479789096381629852
6523845 18 18269572687299859473
6679774 75 18259977181016628626
81228 2 17326887881647852521
9658208 31 18124883609978472496
9841814 1 18045498613108156451

> <PUBCHEM_SHAPE_MULTIPOLES>
641.83
9.17
6.92
2.27
17.19
11.76
-0.22
-12.19
-2.17
-6.45
-1.9
-2.34
-0.04
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.195

> <PUBCHEM_SHAPE_VOLUME>
350

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54766
  -OEChem-09031415243D

 55 55  0     1  0  0  0  0  0999 V2000
    2.4307    1.0571    2.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.6944    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.5339    0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.5992   -1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    1.5522   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    1.6991    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -4.6774   -0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    2.6330   -0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    1.3257   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    1.0177    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.4072    1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4374    1.7242   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.1895   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742    2.0595   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.7056    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    1.4521    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.6878    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -1.3346    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.8054    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.5880    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -3.2793   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.8854   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -5.4225   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -5.4751    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809    3.0694   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    3.0201    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    2.7082    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.0639    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.2590   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    2.4942    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    1.0783   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    2.7625   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    1.6502   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.7716   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -0.5334    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.4653   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    3.1472   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    1.7991    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    1.8018   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.5385    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -1.2855    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    1.4821    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.0922    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -6.0856   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -4.7581   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -6.0178   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -6.0716    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -4.8563    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -6.1400    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    2.6489   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    2.7433   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    4.1617   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    4.1117    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    2.6628    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    2.5999    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54766

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
7
6
9
23
12
26
24
25
17
21
16
10
20
22
19
4
15
18
14
13
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.27
11 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.23
20 -0.15
21 0.78
22 0.78
23 0.3
24 0.3
25 0.3
26 0.3
27 0.36
3 -0.23
4 -0.57
40 0.15
41 0.15
42 0.4
43 0.15
5 -0.57
6 -0.9
7 -0.66
8 -0.66
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 9 12 13 14 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000D5EE00000001

> <PUBCHEM_MMFF94_ENERGY>
71.7083

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18334304136884116901
105312 117 18409171017131651916
10721379 63 17765724516118444077
107951 10 18343865519693892863
11488393 25 17757830026767548777
11809386 21 18193555795562721690
12788726 201 18045208590661542003
12895836 83 18261112993333592464
12895837 130 17751093598899420132
13257819 37 18408887356253516231
13690498 29 17908727346888612556
14114206 34 17683232930427024394
14251757 5 18194396929624836119
15163728 17 18262806155361867413
15475509 35 12174177065617554357
15664445 248 16609143252466775909
15878777 1 10230063610495297363
17539 30 18123748926668070818
17980427 23 12396589490593335733
1813 80 17330555861170986050
19958102 18 18412262873856565694
20602899 9 18272938214819203153
21365058 27 18341058454093010517
21756936 100 17240769527341584112
23366157 5 17833831573725826369
26353 1 17398661793138019631
3057174 1 18339355258609500471
3388396 114 16817730452748675244
4015057 19 16917067806566080600
44802255 64 18261405450836350988
563151 40 18343869922731878319
58260988 587 18193569861343232601
58779409 8 18340481270106059531
59025328 239 16406448223778009671
59755656 520 18130242513645698057
60123966 16 17394706399601609693
633830 44 16878231965341553160
6786 2 18409449154982135687
6898599 12 18265062503799198412

> <PUBCHEM_SHAPE_MULTIPOLES>
490.78
10.94
6.81
1.85
10.22
14.9
0.29
-17.22
5.33
-7.28
2.55
0.12
-0.36
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.655

> <PUBCHEM_SHAPE_VOLUME>
287.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54477
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
    4.1332    3.1290   -0.1507 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.1393   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.8985   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.6006    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.1277    0.2147 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4507   -0.6463    0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.1704    0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6011    1.3235    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.9788    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.1820    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0156    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.9290   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -1.2052   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.7390   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.3421    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.9732   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.3027    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.3424    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.9338    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.3888    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0735   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.4788   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.5401   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.9775    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    2.0379    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    3.0371    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.9135    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    1.6671   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    1.1322    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.8408   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.3935    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -0.4478   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.8969   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.3054    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -1.9271   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -0.3046   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -1.6343    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -1.6709    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    0.6579    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    3.0625   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.0139   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    1.3217   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -4.4377   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -3.0830   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -3.6444   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54477

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
70
62
20
33
79
28
54
4
66
93
14
57
26
60
17
65
50
30
53
48
29
41
8
88
82
68
23
24
64
51
5
84
73
92
78
39
94
49
38
91
7
76
74
35
12
77
22
87
21
69
56
19
81
46
83
71
80
27
43
1
25
10
86
37
85
40
75
67
36
18
15
59
55
3
44
32
31
11
16
52
61
42
13
34
6
72
58
45
47
90
9
63
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.27
11 0.3
12 0.27
14 0.54
15 0.09
16 0.08
17 0.08
18 0.11
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.28
3 -0.36
34 0.37
38 0.15
39 0.15
4 -0.36
5 -0.81
6 -0.73
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 7 8 9 10 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000D4CD00000002

> <PUBCHEM_MMFF94_ENERGY>
66.9369

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18040994068751640944
10595046 47 18342453760144614787
10759866 29 18273213118712410335
11089746 13 18341896337788255800
12107183 9 17694505841020674947
12166972 35 18335419105903739245
12236239 1 18273492369032899754
12633257 1 17822002121353882474
128620 24 16200435775555687433
13140716 1 18261953055077254466
13167823 11 18272929380520153431
13533116 47 18341609334982569163
13583140 156 16805322228021506499
14251739 40 18410854326468058671
14739800 52 17844513600010649904
14790565 3 17899428755541888172
1601671 61 18335430041275044676
17349148 13 18408885152898350489
17492 89 18271246024071124591
17818456 19 17699575744849599081
18681886 176 18131346410946746834
192875 21 18335702784356830925
19377110 9 18201447995373866227
200 152 18341888615436589895
20157964 124 18335414695140592311
20511986 3 18270665511842981369
20645477 70 18335416859461601186
20715895 44 17909832038189880065
20739085 24 18113901580946059628
21033648 144 18115018731329072773
21033648 29 16805594876756215909
23402539 116 18342731902158118931
23557571 272 16702030777055904545
23558518 356 17897455109903526186
23559900 14 17201930223550282455
335352 9 18336547218604540556
4409770 3 16463339661576467990
474 4 18260267490070380288
5104073 3 18261115187902944057
67856867 119 18341606010319004337
8272917 22 18411704249120022186
9709674 26 18410863122651193643
9971528 1 18263085431167168110
9981440 41 18265898153672730040

> <PUBCHEM_SHAPE_MULTIPOLES>
431.12
11.37
3.18
1.24
12.19
0.53
-0.35
-1.89
0.07
-3.48
-0.34
0.44
-0.37
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.706

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54459
  -OEChem-09031415243D

 27 29  0     1  0  0  0  0  0999 V2000
    0.0179    0.7789   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.8902   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.0526   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.1753    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3814   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756   -0.0512   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.5905    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4159   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    0.4620    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.5276   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.7660   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.6318    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -0.9554    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.4410    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.1496    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.5337   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -2.4708    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.4360    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.3925   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.3321   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.0747   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.2881    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.4469    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.6408   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.9574    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.2991    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    0.0046    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.36
21 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.82
4 -0.7
5 0.34
6 0.44
7 0.28
8 0.37
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
3 3 4 6 cation
5 3 4 6 8 9 rings
6 1 2 5 7 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000D4BB00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4819

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18201434805001889560
11132069 177 18411136930984147453
11543360 7 15913032236284976341
12119455 92 17346594171181400918
12236239 1 17603585244719080564
12346645 44 18409449146349554499
13380535 76 18408887313066868843
13538477 17 17895194471363201594
14144814 61 18261109664474637216
14325111 11 18410293571036943886
14897335 6 18409444748181899463
14993402 34 18113338630248436973
15219456 202 18060143102477207422
15536298 74 18339924797000737342
15669948 3 18337387244301478398
15775835 57 18334013865280789400
16945 1 18410012165170255975
17846911 113 18411976957841323121
1813 80 16734101229568455986
18186145 218 17775289339408501192
19026448 4 17275386525074499799
20279233 1 17846501443739012534
20510252 161 18343867701537564689
20645477 56 18342457071226867856
20645477 70 16702031846555353478
23048698 100 16950280715382000192
23366157 5 17825112510552480762
23402539 116 18341603832686169767
23463225 33 18114739335158692074
23557571 272 18059867202689845847
23559900 14 18271812298507710726
26918003 58 14273453682505683260
2748010 2 18193283996667111887
3268164 11 18342446063289005277
4028521 119 18201999898059595385
43471831 8 18334010558335969283
474 4 16807303642506685692
4990 188 17917998243712440166
5104073 3 18410294666274840698
53812653 166 18343015579904536969
6333449 129 18343299275648260831
69090 78 17846775230376305359
7364860 26 18125720080407801510
77492 1 17603303778036924894

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
8.04
1.5
0.84
3.63
0.22
-0.03
-2.16
-0.12
-1.21
-0.06
0.74
-0.04
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.069

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54454
  -OEChem-09031415243D

 68 70  0     1  0  0  0  0  0999 V2000
    2.0116   -0.6918    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4901    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.4480   -0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -2.2230    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.7153    2.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    1.6344    0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1863    1.4685   -0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8174    0.3016    1.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2405    2.8400   -1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5322    2.3703   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.7189    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    0.4859    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.0766    1.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8158    2.1060    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.4805   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    3.6279   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.3923   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    3.7111   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2860   -0.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0896   -0.0072    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.5594   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -1.9297    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -1.1849   -0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721   -2.9027   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.2746    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.3108    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.0654   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -4.2618   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -2.3355   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -3.5601   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.2783    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    0.8606   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.0445    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    2.6500   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.2574    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.2625    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.2126    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -0.3908    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.5751    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    2.6596   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.4313   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.0763   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    4.4236   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    3.9943   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    3.2542    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    4.6823   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    3.9068    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.2320    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.9338    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.2031   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    0.3456    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.2280   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.3750   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -1.3616   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    0.5743   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705   -0.8300    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.1033   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.7583   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -4.1654    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -4.9888   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -4.6825    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -2.2950   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.3401   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -2.9829   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -3.0099   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -4.5678   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8941    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -3.5987   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 65  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 30  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54454

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
50
28
48
46
51
49
6
41
32
25
20
35
33
23
42
27
17
37
26
11
44
52
40
43
8
45
21
3
18
10
31
22
38
39
15
30
12
5
24
47
16
36
7
29
4
19
9
14
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
13 0.14
14 -0.29
16 -0.29
17 -0.15
19 0.28
2 -0.43
22 0.66
23 0.28
24 0.06
25 0.06
26 0.66
3 -0.68
4 -0.57
40 0.15
43 0.15
44 0.15
5 -0.57
6 0.14
65 0.4
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
3 24 28 29 hydrophobe
6 2 19 21 23 25 26 rings
6 6 7 9 10 16 17 rings
6 6 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000D4B600000001

> <PUBCHEM_MMFF94_ENERGY>
66.3698

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18266199347682884908
11421498 54 18202007654554547273
12107183 9 17840599102392033169
12156800 1 13898295784244926502
12422481 6 18125691579637490946
12553582 1 18336830771406633487
12596602 18 17703225243138591449
12778500 126 17203059486300142040
13140716 1 18120642785351241056
13533116 47 18202560696999285923
13583140 156 17417231196449995577
1361 2 18410572928901220011
14790565 3 18194965372789038636
14863182 85 18409165549980837732
15250474 111 18125432262666436215
15297060 5 17985549094549847912
15324884 4 17336712671795354202
15664445 248 18334868220687649660
17492 54 18116454659999073076
1813 80 18261116223274904629
19301679 30 18409170983494463737
1979834 28 18411693318095775896
20028762 73 18341046436626582950
20645477 70 17969491779192947541
20739085 24 18411983537768163391
20775438 99 17471244558665872181
20775530 9 18123751954846997926
21197605 99 18047191040513310131
21421861 104 18200608994528499233
25222932 49 17604425318557744435
255183 313 17981853593314677744
338550 245 18196649811738586159
3633792 109 18341039754406563455
3737641 26 18270680866187072948
394071 54 18409735054143874203
460360 51 18335141939143249805
563151 74 16913085254721407432
6287921 2 18271811172556534743

> <PUBCHEM_SHAPE_MULTIPOLES>
588.04
11.38
5.22
1.63
18.1
1.36
0.4
3.86
3.19
-4.96
-2.34
0.16
-0.16
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1216.523

> <PUBCHEM_SHAPE_VOLUME>
332.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54385
  -OEChem-09031415243D

 60 63  0     1  0  0  0  0  0999 V2000
   -8.9699   -1.1313   -0.2581 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -2.5264    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -2.4875   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.1364    0.1151 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5535    3.1558    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -0.2082    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.4048    0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9235    0.2617   -1.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4374   -0.1703   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -0.1845    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.5684    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.1877    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.4767   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.5329    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.1245    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.1839   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.0657    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    1.8000   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -1.9083   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.0795    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.0066    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -0.1338   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    0.6882    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    0.5912   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.8381    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    0.2927   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.1149    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8294    0.9172    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753    0.1813   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816   -1.2481    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932   -0.7384   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -1.2948   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.0703   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.3925   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -1.2283   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.8747    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.7449    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.6563    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.2908    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    1.2517    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.3749    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.1113   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.5609   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.2182    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    0.1852    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.7296   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.8839   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    2.1423   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.2208   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.2367   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -0.6201   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.8623    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.3123   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.2605    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -3.4980    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859    0.1382   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.6000    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630    1.2489    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    0.5790   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866   -1.9623    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
  2 55  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  3  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54385

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
14
27
26
23
18
29
8
12
21
24
19
10
7
16
28
20
6
11
17
4
13
15
2
9
5
22
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
11 0.27
14 0.34
17 -0.14
19 0.66
2 -0.65
20 -0.14
21 0.36
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.19
4 -0.81
5 -0.56
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
7 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 19 anion
6 17 22 23 26 27 28 rings
6 20 24 25 29 30 31 rings
6 4 7 8 9 10 11 rings
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000D47100000001

> <PUBCHEM_MMFF94_ENERGY>
90.7267

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342734135061227362
10162869 55 18262231231239747559
10299344 5 15195570112650740817
10319688 140 17631461068709135110
10595046 47 18337954484937388401
106641 1 18341893030008881428
10674148 151 12247682669213423622
11089746 13 16515405179141263205
11135926 11 11815618527880315404
11181472 205 17702673125198309033
11315181 36 17967255308592080857
11719270 70 17603583028563870986
12166972 35 17489870444733717016
12236239 1 18187081720125239067
12516196 113 18113899355482872813
13073987 5 18339643339092703968
13533116 47 17846217705003969718
13835254 42 18340207367653466600
13914758 101 15502367916265585045
14068700 675 16660363688514834501
14117953 113 11314022461449229322
14118638 360 18341051826341060480
14170010 4 18409449202722290556
14251764 18 16515402980165363556
15142383 8 12612753519373619486
15183329 4 16660078911087846261
15419008 47 18201433683889578945
15461852 350 17240769501064955467
1577012 14 18336266734874011105
15840311 113 17917430978013893952
15849732 13 18413670231422969788
18335252 98 18413672413693857459
18365409 1 18128535049835536582
18608769 82 18059854012687414055
18681886 176 17968093174996200401
20105231 36 16415485973150581159
21130935 74 18113896009951457946
21150785 3 18411981368667156583
21267235 1 15339122342130461034
21792961 116 17417816110913023990
22224240 67 18187362160589909474
23516275 137 16486154862723789303
23522609 53 15194740041496200962
23559900 14 18113616824709176233
23569943 247 17608928682278801802
24771293 8 17313107432113786332
249057 3 18261673774464861023
3178227 256 11239998937196035500
32027 91 17390211638811290130
335352 9 16153428371786344590
34797466 226 17489871553309746492
3545911 37 13254797932032878733
3633792 109 17531241730619018973
4325135 7 18408604781390800127
4339292 15 16660935499977609763
4340502 62 18343584053898356214
5104073 3 18268149764507808496
59682541 35 17703791461720308555
59755656 520 14189569737447392845
6004065 56 18187086182496383716
9663363 56 18341891914630823729

> <PUBCHEM_SHAPE_MULTIPOLES>
608.99
24.08
1.8
1.43
12.67
0.13
-0.05
-1.28
0.83
-0.12
-0.09
-0.62
0.04
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1315.292

> <PUBCHEM_SHAPE_VOLUME>
332.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
53232
  -OEChem-09031415243D

 65 67  0     1  0  0  0  0  0999 V2000
    2.0839   -0.8703    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    0.4837    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -2.3787   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.4733    1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.7137    2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.4649    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3206    1.3659   -0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9412    0.1007    1.0606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0709    2.7668   -1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8861    0.6396    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    2.1800   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.2199    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.7942    1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9805    1.8653    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.4660   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    3.5272   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    3.2389   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    3.6388   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -0.2777   -0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1883   -0.2964    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.4865   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -1.0899   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288   -2.1296    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694   -0.1937    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -3.0439   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8818    0.3313    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -3.7395   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -4.0670   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.7504   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.0966    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.7695   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.2380    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    2.6217   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.3512    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    1.1785    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.9297    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.6851    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.2528    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.4064   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.4393   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.0790   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.3477   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    3.8248   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    4.6305   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    3.7875    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    3.2103    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.2464    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.1244    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -0.6969   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.1080   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.1465   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.4705   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   -1.2200   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    0.6844   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -0.7428    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -2.4412   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -4.3934   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -4.3774   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -2.9314   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -3.5712   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -4.6955   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -4.7245    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.2535   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.2805   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9971   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 59  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53232

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
36
26
5
11
25
6
15
30
12
23
38
34
8
28
27
16
35
2
24
37
13
29
32
31
22
39
18
4
7
17
21
14
19
10
33
3
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
11 -0.14
13 0.14
14 -0.29
16 -0.29
17 -0.15
19 0.28
2 -0.43
22 0.28
23 0.66
24 0.06
25 0.06
26 0.66
3 -0.68
39 0.15
4 -0.57
42 0.15
43 0.15
5 -0.57
59 0.4
6 0.14
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 28 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 19 21 22 24 26 rings
6 6 7 9 11 16 17 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000CFF000000001

> <PUBCHEM_MMFF94_ENERGY>
54.5912

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18049151474203865748
11421498 54 18201165424416046009
11595378 159 17346601863784586209
12107183 9 17840599093759848585
12156800 1 13466794623409454878
12236239 1 18271807986181651937
12422481 6 18127412254994395049
12553582 1 18335422348260734213
12596602 18 17775001353551799889
12633257 1 18114459062999710371
12778500 126 17203059477799806768
13140716 1 18192418895880481040
13533116 47 18273492382524657939
1361 2 18410853299934224491
13690498 29 17903930950492932334
14790565 3 18195528314310715940
14840074 17 18410570716866137404
14863182 85 18408886252594692206
15081414 286 18407762521066026545
15250474 111 18125713729037414015
15324884 4 17264374693718271930
15664445 248 18335434460654513604
15927050 60 17544195343241742868
1813 80 18261399888669014557
18681886 176 18194394713785805712
19301679 30 18336833005364556145
1979834 28 18411974780266537056
20028762 73 18341047527616925878
20101258 96 17978238153393928407
20645477 70 17969211399401196901
20739085 24 18340770355696487271
20775438 99 17399186960306544725
20775530 9 18123468276552057678
21033648 144 17825659225850965109
21197605 99 18046629181460509035
21421861 104 18128835061579151441
25222932 49 17676764374645367563
255183 313 18054475223953747898
3060560 45 18336265751632344964
338550 245 18196930182908727766
3633792 109 18339913850204759935
3737641 26 18270399382683880630
460360 51 18262803961029185893
6287921 2 18200879461219336503

> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
11.47
4.97
1.59
16.57
1.7
0.47
3.79
3.69
-5.21
-2.51
0.56
-0.13
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.375

> <PUBCHEM_SHAPE_VOLUME>
320.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
53025
  -OEChem-09031415243D

 53 56  0     1  0  0  0  0  0999 V2000
   -0.8739    1.1232   -2.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -1.4566   -0.3751 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.0131    1.0311 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    0.7941   -0.1054 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.0983   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    2.4704    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.4958    2.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    1.9727    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    0.2089    2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -4.1537   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031   -0.4671   -1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -3.4429    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    2.0539    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    1.7264   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6064   -3.2053   -0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265   -1.1615   -0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454   -3.2454   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -1.9924   -0.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -2.0733   -0.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    2.7603   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636    2.5089   -1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3638    2.4523    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.4366    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    0.9352   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.9245   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    1.4119    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.3096   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    1.2796    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    4.6180   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2965   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.9015    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -1.9327   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.8317    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245   -1.3919   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -3.1994    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -4.4085    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    3.4151   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.2203   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.0270   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.7209   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    0.4873   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    0.7676    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    5.6056   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    4.7263   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.9729   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.0878   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    2.4376    3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -4.2777    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327   -5.2531    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -4.5825   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -1.8394   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   -2.8248    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -5.0575    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 28  1  0  0  0  0
  7 47  1  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 35  1  0  0  0  0
 10 53  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  2  0  0  0  0
 17 18  2  0  0  0  0
 19 34  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 30  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 48  1  0  0  0  0
 36 49  1  0  0  0  0
 36 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53025

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
16
34
18
33
31
6
38
39
37
14
24
5
19
25
32
28
3
2
13
17
4
26
22
15
36
8
9
12
20
30
29
11
27
7
35
10
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.45
10 -0.65
11 -0.57
12 -0.57
13 -0.39
14 -0.65
15 0.31
16 -0.34
17 -0.42
19 -0.8
2 -0.29
20 0.54
21 0.44
22 0.58
23 0.12
24 -0.28
25 0.37
26 0.58
27 0.37
28 0.71
29 0.28
3 -0.29
30 0.49
31 0.11
32 0.24
33 0.06
34 0.62
35 0.71
36 0.26
38 0.37
4 -0.29
47 0.5
5 -0.54
51 0.37
52 0.37
53 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 19 donor
1 33 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 35 anion
3 15 16 32 cation
3 7 9 28 anion
4 13 20 21 22 rings
4 3 4 30 31 rings
5 15 16 17 18 32 rings
6 1 13 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000CF2100000001

> <PUBCHEM_MMFF94_ENERGY>
90.5447

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 8646493981340524927
11607047 191 16482764871012341697
117089 54 18412267203305607750
12988421 55 13038903300697250581
131258 38 17769077283432324183
13248334 5 18049723215423261285
13690498 29 18040428872324569869
13782708 43 18337385063322846583
14068700 675 18343304790655301067
14251764 30 18408598167125307727
14340393 91 17894906326529426869
15475509 35 18199180861814991857
16120349 21 18413110555131328893
16728300 4 18201998829087272063
16994733 274 8358260324297145693
19438510 23 8826328480034246881
19841028 212 18410571820683294978
20715895 44 9727639423057300206
208703 8 18273213092910866994
21344244 246 18189057654665152884
21792938 324 10733393392499811476
23522609 53 18054259586637322984
23569914 2 7899233401273095603
24180151 214 17405732731348677505
255183 451 18260545675445742277
2748736 6 9223226338837936454
2838139 119 8285899278087535180
406291 66 18272086132437571063
439807 62 18409728469700877631
4461854 278 17346598608178712990
474113 269 17988350556168357767
484985 159 18265608784994813845
5028188 123 18200610107679702204
5718773 13 18411134744909188163
57527295 17 17386275485456325137
58260988 647 18261674870150968065
6057620 51 18333456431126049766
6691757 9 17772763676071314489
70251023 43 18261387910048287885
7970288 3 18409725149406256078
9831232 110 18189889989018882879
9896288 288 17631462163708704985

> <PUBCHEM_SHAPE_MULTIPOLES>
674.44
22.24
5.7
1.74
1.22
1.49
-0.34
35.32
3.5
-0.64
0.17
-0.7
-1.28
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1391.866

> <PUBCHEM_SHAPE_VOLUME>
389

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
51039
  -OEChem-09031415243D

 38 40  0     1  0  0  0  0  0999 V2000
    4.3759   -2.8607    0.1803 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.2636    1.0217 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.5640   -0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.0851    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.5101    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.0327   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    0.5146    0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.4084   -0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    2.3920   -0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.3141    1.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5689    1.5738    0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8682    1.7394   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.3919    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -2.2411    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.6662    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    1.6830    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.4114   -0.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3725    0.0641   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.0155   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -1.0009   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.3008    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -2.3150   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -1.6150    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -2.6221   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.4445    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    2.3811    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.0672   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -3.2486    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -2.3136    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    1.5863   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    2.2823   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    3.3332   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -0.7725   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    0.4568    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.8252   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -3.0993   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -1.8554    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -3.6456   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51039

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
6
16
14
19
12
2
15
3
9
7
11
18
17
10
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.14
10 0.44
11 0.28
12 0.58
13 0.12
14 0.37
16 0.57
17 0.47
18 0.71
19 -0.14
2 -0.45
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.37
3 -0.57
31 0.36
32 0.36
33 0.15
34 0.15
35 0.5
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.65
6 -0.57
7 -0.39
8 -0.65
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 cation
1 9 donor
3 5 6 18 anion
4 7 10 11 12 rings
6 19 20 21 22 23 24 rings
6 2 7 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000C75F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.4575

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.135

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412542120082846431
10928967 22 18130505361513295719
11552529 35 14619365645520257325
12553582 1 18341600564759648963
12596599 1 18199477566776979620
12633257 1 14979375323283067238
13631057 29 18342172318847134496
13726171 33 18059030426901646568
14251751 93 18412827984262698925
14251757 5 18339929311001088871
14576447 43 18409449202416133904
14617045 38 18411140234352198139
14931854 50 18334008415073448743
15196674 1 18337106770046678170
15537594 2 18410863165695480699
17349148 13 18114452435970648440
17492 89 18410569591643293035
17909252 39 18342459300220501626
20291156 8 18340480149483572499
21054139 6 18334857247219709462
21634736 98 18411417353604193232
221357 26 18410007780077601835
221490 88 18408603681794640075
22393880 68 18409729539100216116
23379529 103 18271529676274390622
235170 7 16588015814669830847
23559900 14 18342162397927082737
2838139 119 16371017308488022460
2871803 45 18263634221008877943
329604 57 18334576862500443658
4280585 95 17762903165319627686

> <PUBCHEM_SHAPE_MULTIPOLES>
461.21
11.22
3.22
1.28
0.37
0.5
-0.12
4.63
-2.54
0.85
0.08
-0.36
0.05
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.489

> <PUBCHEM_SHAPE_VOLUME>
261.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
47965
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.5321    1.1632    1.0320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.4477   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -2.4266    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.3717   -2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -0.1335   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    3.2775   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.4261    0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.5940   -0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -2.9091   -0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.3284    1.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9460   -1.6455    0.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2521   -1.6782   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.5685    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.2745    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.8333    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.9963    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    2.9723    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.2249   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -1.8269   -0.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2694   -0.4565   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.3896   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -0.0832    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.6515   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    1.1788    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    2.0462   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.4240    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -2.4642    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.2335   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    3.2567    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    2.3705    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    2.6641   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    3.7522   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.4096    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.9617   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -2.8574   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -3.8082   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.1523   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    0.0939   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.7463    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    2.3229   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    1.4738    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    3.3829    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47965

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
5
17
20
4
2
16
22
23
13
12
18
9
11
3
19
21
10
15
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.45
10 0.44
11 0.28
12 0.58
13 0.12
14 0.37
15 -0.28
16 0.57
17 0.14
18 0.71
19 0.47
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
28 0.37
3 -0.57
35 0.36
36 0.36
37 0.5
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.45
5 -0.57
6 -0.53
7 -0.39
8 -0.65
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
1 9 cation
1 9 donor
3 4 5 18 anion
4 7 10 11 12 rings
6 1 7 10 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000BB5D00000001

> <PUBCHEM_MMFF94_ENERGY>
69.9323

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.211

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18270126837097126672
10670039 82 18336281076033706292
10673678 19 18046048373665684509
10928967 22 11383845852392354260
11370993 70 18336830900456164184
12166972 35 18269833112974246418
12173636 292 18341892961738161663
12633257 1 14779545742408128260
12788726 201 17489314031910209929
13224815 77 18338808891635390234
13583140 156 16950288390404169337
13617811 41 18337659906802311389
13965767 371 17894345575762387684
14251764 38 18410012126494535784
14468879 13 18261404376672456152
14790565 3 18199196079612245513
14848178 96 18333735701998339452
14931854 50 18343305872455017852
15840311 113 18266469698800572565
17959699 21 18411136900913984739
17980427 23 18124856990066584202
18681886 176 18199181790024228618
19319366 153 18335410271335729891
20715895 44 18188195503750375093
21033648 29 16588590786394352423
21095088 737 18342463650974548601
21864079 5 18267872674766527345
22393880 68 18271538558635413324
22749437 52 18409174302971374768
22907989 373 17846782923005753559
23559900 14 17987232223187028386
312425 83 17846228708693825788
345986 75 16667110060346707786
469060 322 17974034995550638643
474 4 18040722467498464242
56633871 153 8574719000846151633
5895379 119 17914622648826528706
6034566 193 17388846319920101052
6328613 192 18042134305755222436
633830 44 18265053527232659731
67856867 119 18411130321388474058
6786 2 13177177805644000875
7970288 3 10014770253459699324
8509985 295 12973606633744010511
9981440 41 18192151710439553130

> <PUBCHEM_SHAPE_MULTIPOLES>
474.05
11.37
3.44
1.39
0.59
0.4
0.26
6.1
3.11
-1.71
-0.29
0.06
0.08
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.775

> <PUBCHEM_SHAPE_VOLUME>
266.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
47811
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
    3.3967    3.4459   -0.4365 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4515   -0.2280 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4146   -0.9214    0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.4787   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2032   -0.9765    0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0564    1.4382    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.8773   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5938   -0.5387    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -1.9920   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    0.9684   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.4102   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -0.0111   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.8074    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.7992    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    0.2897    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    2.2981   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -1.9590    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -3.2848   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    1.6093    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    2.6069    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -4.6991    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    4.2402    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.4083   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.8941    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.4036   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.6082    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.8142   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.8413    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.5134    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -2.9195    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.2385   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.8563    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -3.5174   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    1.3949    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.8842    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    3.1195   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -2.9843    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -3.2528   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.6859    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.0357    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    1.8576    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    3.6510    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -4.7543    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -5.4039   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -5.0242   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    4.2286    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2802    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    3.7314    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47811

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.46
10 -0.14
11 -0.18
13 0.27
14 0.23
15 -0.15
16 -0.15
17 -0.3
19 -0.15
2 -0.81
20 -0.15
22 0.23
3 0.03
36 0.15
37 0.15
4 0.14
40 0.27
41 0.15
42 0.15
5 0.27
8 0.27
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 cation
1 21 hydrophobe
1 22 hydrophobe
1 3 cation
1 3 donor
5 3 11 12 15 17 rings
6 10 12 15 16 19 20 rings
6 2 4 5 6 7 8 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000BAC300000001

> <PUBCHEM_MMFF94_ENERGY>
51.4345

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.907

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410856530466464597
10074138 170 17404557353781555712
10411042 1 17978228258005971710
10616163 171 18410858797560460903
10670039 82 18118132587505211692
10967382 1 18410575115160418701
1100329 8 18050853208617396961
12173636 292 18122904493517536124
12390115 104 18126303049446662032
12403259 226 18118965789226135213
12633257 1 18054517898305695187
12788726 201 16745661885427195404
12839892 36 18266160902919038376
13140716 1 18266751194882146651
138480 1 18266458703145620374
13911987 19 17831563637334979605
14223421 5 18409449185035889181
14466204 15 17330557540687925681
14790565 3 18121786298544989548
14844126 61 17326606407409516912
14955137 171 17690024248668507339
15042514 8 17399517218101784514
15196674 1 18338799021637182397
15442244 35 18266741277254365043
15536298 74 18340769247589662903
15927050 60 18124315171932592294
16087824 20 17401771817570333408
16945 1 18339637957825742583
17492 89 18409730638797057811
17804303 29 18121505648312269495
1813 80 17096941161318200334
19591789 44 17690000458549086417
20028762 73 17335069339286954231
20286276 3 18410580552573541987
20510252 161 18198349648288801257
20600515 1 17696475079241264564
20671657 1 18337961073464887996
20739085 24 18113897195700060884
21033648 29 17270006460072253483
21065198 57 18339079276906257177
21267235 1 18121508951448308947
21501502 16 18412543176591891271
221490 88 18336554819462615746
23366157 5 18187649081089435022
23559900 14 18339355245486935594
23566358 27 18410014316701049174
283562 15 18053383489789090241
3004659 81 17683537139103982694
3091708 16 9256585522120246634
335352 9 17977947882835580311
34934 24 18339920549778871383
350125 39 18338241470283332077
43471831 8 18337672039366744342
5104073 3 18335423495191329601
5486654 2 17977951515993388308
6442390 28 18194966477180806196
6700243 42 16250301123879700284
7097593 13 18264483997004218994
7364860 26 18411982429946403150
7808743 9 17690557911720862032
9709674 26 18408888408431242003
9981440 41 18192148420029958360

> <PUBCHEM_SHAPE_MULTIPOLES>
446.64
8.79
5.59
0.68
0.66
2.1
-0.01
-4.12
0.91
-9.15
0.29
-0.12
-0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.76

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
47641
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
    0.5435    2.0246   -0.9387 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7230    1.3526    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.7957    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.5076    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.9747    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    2.5019   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.6263    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    3.1358   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.3573   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -0.1249    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    1.1670    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -2.2777   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.3806   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -2.6491   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -3.1086   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.3487   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.2795    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.9651   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    0.5376    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -1.9777   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843   -0.4750    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572   -1.7328    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.5547    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.0589    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    2.9396   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    3.2967   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    2.6304    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    3.8331   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    3.7130   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    2.7917   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.0536   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -0.4632    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.8126    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -2.6576   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.5985   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -3.2953   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -4.1140   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    2.1695    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.2072   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    1.5124    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.9588   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -0.2844    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938   -2.5217    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
25
11
27
43
13
5
8
53
6
15
37
9
7
40
10
42
3
50
20
12
21
54
30
46
2
55
14
19
4
35
33
39
16
28
22
49
44
29
51
45
17
52
32
48
41
34
23
18
36
26
47
31
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.81
10 -0.15
11 -0.15
12 -0.15
13 -0.29
14 -0.15
15 -0.15
16 -0.18
17 0.03
18 -0.15
19 -0.15
2 0.41
20 -0.15
21 -0.15
22 -0.15
27 0.15
3 -0.14
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
6 0.41
7 -0.15
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
6 17 18 19 20 21 22 rings
6 3 4 5 7 10 11 rings
6 4 5 9 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000BA1900000001

> <PUBCHEM_MMFF94_ENERGY>
72.5535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18201166460658230534
108634 29 18041285438705488410
11370993 144 18129381501831423609
11552529 35 17703495710161555967
12035758 1 18128794440580235418
12107183 9 17698739003884705947
12363563 72 17603588530137395289
12422481 6 18127101166450417498
12596602 18 16845574266029290083
12623949 98 18130797719736440734
12633257 1 18114460184065315131
12778500 126 17489319542321244961
12892183 10 18060136527030314585
13402501 40 18409449163324137179
13464513 79 18334294279717212480
13533116 47 18268433602639671547
13544653 18 18341888572059941485
13583140 156 17775272877269101233
13911882 115 18411704292000909210
14341114 176 18272094876879670059
14341114 328 16988563528486274819
1454969 45 18263361546436442612
14790565 3 17978230787942325252
14863182 85 18336833086599539668
15250474 111 18126002904779502111
15352361 1 18408605838337844247
16126227 98 17910665798916910344
16992610 120 18049450542074295396
16994733 274 13756919682072720442
1768 124 18269838765415243787
1813 80 17748550333660951109
19141452 34 18411420566957187857
193927 3 17894919546575666385
1979834 28 18341614849319501259
20403669 9 18186519908459607163
20739085 24 18409726296584510956
20775530 9 18338797788918408015
21197605 99 18195247951767503867
21673915 165 18341890822664879067
221490 88 18125435320487523550
23559900 14 18411130338742461889
25222932 49 17531800402205155411
3117164 225 18199479762049334353
316301 35 18263359192646820770
3421961 26 18411984641448086305
3633792 109 18341885248789034285
3737641 26 18271808969465061518
5104073 3 18270672048714284024
9709674 26 18261960738568090059

> <PUBCHEM_SHAPE_MULTIPOLES>
447.77
12.55
3.5
1.14
14.27
0.36
0.01
6.17
4.69
-2.3
-1.41
-0.24
-0.41
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.161

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
44187
  -OEChem-09031415243D

 71 75  0     1  0  0  0  0  0999 V2000
    2.0542    0.5637   -1.4913 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    0.3910    0.5167 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -3.5585    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -0.6201   -1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -3.9928   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -2.5278    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -1.4233    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.1412   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5284    1.2338   -0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    5.9124   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -1.9396   -0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.9096   -0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.3728    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.5998    0.8341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916   -0.9634    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9729    1.0989    1.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    0.0100   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2551    1.0058    0.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    0.3386   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.2034   -1.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5085   -1.7921   -1.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5113   -2.6645   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.7825   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.7217   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.4261   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -0.3956   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.5194   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    0.5281    0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5488   -2.7805    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.9650    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -0.6151    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -1.5191    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -2.0656    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    2.6067   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    2.6499    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    0.2975    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266    0.2308    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767    0.4896    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9270   -1.1829    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.9332   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    3.9765    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    4.6181   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3402   -1.7862   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    1.7740    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -1.5638   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.4030   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -0.6424    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    0.3124   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.3853   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.0205   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475   -1.4842   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    0.1915    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    0.9722   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -2.3465    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8130   -0.9532    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -2.6108   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -2.7447    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -4.6913    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    2.0934   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.1634    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4346   -0.2191    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2355   -1.8196    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.4220   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    4.5047    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4249   -1.9271   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8648   -2.7604   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0532   -1.1390   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    1.0617    3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    2.1455    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    2.6124    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    6.1955   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 58  1  0  0  0  0
  6 29  2  0  0  0  0
  7 31  2  0  0  0  0
  8 36  2  0  0  0  0
  9 37  2  0  0  0  0
 10 42  1  0  0  0  0
 10 71  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 12 47  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  1  0  0  0  0
 13 53  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 36  1  0  0  0  0
 15 33  1  0  0  0  0
 15 37  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 40  1  0  0  0  0
 34 59  1  0  0  0  0
 35 41  2  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 39 43  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 42  2  0  0  0  0
 40 63  1  0  0  0  0
 41 42  1  0  0  0  0
 41 64  1  0  0  0  0
 43 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 44 68  1  0  0  0  0
 44 69  1  0  0  0  0
 44 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44187

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
38
12
11
36
40
29
16
22
20
31
37
5
41
24
43
17
42
39
9
25
23
44
3
15
4
32
35
13
28
6
7
34
8
14
19
33
2
21
26
18
10
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.45
10 -0.53
11 -0.39
12 -0.65
13 -0.73
14 -0.42
15 -0.66
16 0.31
17 -0.34
18 -0.42
2 -0.29
20 0.44
21 0.28
22 0.58
23 0.12
24 -0.28
25 0.37
26 0.57
27 0.37
28 0.5
29 0.71
3 -0.57
30 -0.14
31 0.69
32 0.3
33 0.3
34 -0.15
35 -0.15
36 0.63
37 0.63
38 0.24
39 0.3
4 -0.57
40 -0.15
41 -0.15
42 0.08
44 0.26
47 0.37
5 -0.65
53 0.37
58 0.5
59 0.15
6 -0.57
60 0.15
63 0.15
64 0.15
7 -0.57
71 0.45
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 donor
1 12 donor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 16 17 38 cation
3 5 6 29 anion
4 11 20 21 22 rings
5 16 17 18 19 38 rings
6 1 11 20 23 24 25 rings
6 14 15 32 33 36 37 rings
6 30 34 35 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000AC9B00000001

> <PUBCHEM_MMFF94_ENERGY>
102.2535

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410291407091241186
10674148 151 11746934312904255262
10930396 42 18408877460248127968
11135609 201 18202559584597643954
11411753 29 17701833077082302158
12202916 173 18335145305917633179
12741549 16 17894629275437778357
13560911 43 18333450946089146812
13811026 1 18334017211013067460
14068700 675 18115595842290679415
14068700 686 18126852594817137175
14118638 360 18335425604705631574
14394314 77 18410580570185992939
15320295 40 17603587439083397910
15347590 135 18333447643142674082
17686467 74 18413390930084819569
18603816 31 13118285919072641320
23559900 14 17969512670963063511
24771293 8 18201729435874559857
4874694 18 18113338626534757995
6004065 56 18410017659040342323

> <PUBCHEM_SHAPE_MULTIPOLES>
821.41
32.03
4.84
1.6
1.77
5.83
0.22
-8.78
9.76
-0.09
0.02
1.43
0.18
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1732.479

> <PUBCHEM_SHAPE_VOLUME>
462.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
44093
  -OEChem-09031415243D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.5125    0.2892    1.7967 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    1.5602    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.9486    0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.7789   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.4047    0.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.1139    0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -1.1252    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -2.1470    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.8319   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.3558   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.3862   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1306    0.9563   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.2636   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.3717   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.7257    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.4843    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.9591    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.9843   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -3.1798    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -2.0789   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.3764    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.4257   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.2963   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2878   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.7792   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.9580   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.6504   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    2.5110   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -1.0396    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44093

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
30
5
21
32
17
24
18
10
29
23
12
15
31
26
19
6
11
22
27
13
8
3
25
28
4
20
14
9
16
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
10 0.57
11 0.06
12 0.66
13 0.23
2 -0.57
28 0.5
29 0.18
3 -0.65
4 -0.57
5 -0.66
6 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000AC3D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18113914774346633731
12326174 3 17895462627688525602
12423570 1 14817047507024972134
12696612 119 18267583503002804098
12932764 1 18202279195609160801
13296908 3 17312830355468000587
14817 1 17544216216386714582
15219456 202 17676488337086060179
15775835 57 18201997746090894209
16945 1 18337938000990452426
17357990 137 17632022952913612243
18186145 218 18342744065099696228
18380122 1 17313387859160271191
19422 9 17989209243972748559
20511035 2 17480580447646673033
20559304 39 18342176605240391848
20645477 70 18261947462850818007
20653091 64 17896043144068509674
20715346 28 17385714781870370095
21041028 32 18123759655781050784
21061003 4 17972038041816714523
21524375 3 17752766003012564468
21730867 7 17749115486536741483
23402539 116 18059006306723917076
23526113 38 13542203674532688021
23552423 10 18339630136442591151
23557571 272 16298385764758236933
2748010 2 18042393656073366644
276578 36 18340217361476991714
53748568 43 18131349739076662343
6049 1 17458627753168493775
7364860 26 18341892961721960370
77492 1 17917423220748393723
81228 2 17251745058378063170
88987 49 16415468346873549967

> <PUBCHEM_SHAPE_MULTIPOLES>
269.37
5.22
1.79
1.5
2.94
0.2
-0.25
-0.93
1.24
-1.65
0.06
1.03
0.06
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.529

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
43708
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
    2.0077    0.4809   -1.4868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    0.0541   -0.7280 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -3.7037   -1.5555 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    3.0070    2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    4.0361    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.1151    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2501   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.3393    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.9303    0.8614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149   -0.7118   -0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -2.9318    1.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -2.5141    0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    1.1424   -2.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665   -0.3293   -1.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.8055   -2.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -4.2935   -0.8385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    2.1079   -0.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3119    2.1734    0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1104    2.6308    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.2352    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.6249   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.9209   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.5410   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    2.7568    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.5693    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -0.7711    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.9114    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    0.1942   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -1.9255   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -1.6777    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -2.4018   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -3.4813   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -2.7119    3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -3.5502    1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    2.9330   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    2.9770    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -0.0183   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    1.5583   -2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.2837    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    2.4198   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    1.5329   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.7265    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.9299    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    4.4246    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -2.6278   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -2.3475   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.9408    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657   -1.2391    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0793   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -3.6627    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.0467    3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -2.2744    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.9790    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -4.4004    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.8527    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -5.0293   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -4.1953   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  2  0  0  0  0
 16 32  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 31  2  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43708

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
47
42
128
57
101
129
151
27
56
6
110
113
83
169
90
87
171
61
183
106
54
20
105
49
132
156
143
76
118
114
145
126
131
53
153
107
141
3
137
24
67
149
7
150
182
33
92
163
123
59
63
97
31
5
44
161
122
108
99
178
154
142
81
181
103
80
170
37
82
84
96
138
30
119
124
159
18
39
158
127
167
14
104
160
175
23
9
40
135
1
112
93
95
86
28
146
34
13
152
50
147
176
130
94
121
75
148
125
134
21
16
144
46
187
98
71
164
25
78
120
64
26
29
22
36
196
117
62
162
139
52
100
133
172
74
41
155
38
69
32
51
140
116
65
157
55
58
70
35
11
60
72
89
190
10
66
4
166
115
165
8
174
77
136
102
88
173
68
73
168
180
193
43
191
188
12
177
192
15
109
79
195
111
179
91
184
45
19
85
17
186
48
185
189
194

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.45
10 0.31
11 -0.81
12 -0.57
13 -0.34
14 -0.42
16 -0.88
17 0.44
18 0.28
19 0.58
2 -0.29
20 0.12
21 -0.28
22 0.37
23 0.37
24 0.71
25 0.57
26 0.24
27 0.05
28 0.24
29 0.26
3 -0.08
30 0.27
31 -0.11
32 0.46
33 0.27
34 0.27
39 0.37
4 -0.57
44 0.5
49 0.15
5 -0.65
56 0.4
57 0.4
6 -0.57
7 -0.57
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 cation
1 16 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 10 13 28 cation
3 12 16 32 cation
3 5 6 24 anion
4 8 17 18 19 rings
5 10 13 14 15 28 rings
5 3 12 27 31 32 rings
6 1 8 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000AABC00000002

> <PUBCHEM_MMFF94_ENERGY>
72.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 18408892845275455243
10864689 126 18116989992443349455
117089 54 18056482747424280782
11796584 16 17895181208414592109
12422481 6 16845302596262650693
12758862 65 18197471027462068890
13383661 66 18187659027843745171
13533116 47 18201988924808557460
1361 87 18333735693445678723
13782708 43 18261108608134196135
13947930 73 18335695066126864614
14211702 104 18113339738603531559
14739800 52 12319473060250304309
15510800 12 18408885110271009218
17852330 28 17049675234783009222
20587220 46 17102590753047268475
23559900 14 18261099795030597477
25122255 55 18113619001835309607
25269216 80 16371021731750792867
2835820 90 18259992578020755371
3886686 26 17195734359858884380
437795 96 18335420222490293459
4435113 14 18260834812427765643
6201320 77 18337126617739406387
86090 222 18334569132007756114

> <PUBCHEM_SHAPE_MULTIPOLES>
642.95
17.74
5.53
2.48
7.41
3.13
0.9
18.33
-0.03
-2.72
2.03
3.95
0.45
6.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1321.019

> <PUBCHEM_SHAPE_VOLUME>
374.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
43232
  -OEChem-09031415243D

 54 56  0     1  0  0  0  0  0999 V2000
    0.3692   -1.3180   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.1994    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.9999    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    0.4774   -0.0335 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5099   -1.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6144   -0.5904    1.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3060   -1.3443   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.1516    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.3322   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.0356    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    1.6597    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.7189   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    1.1980   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    2.4176   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    2.5327    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -1.6246   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.1336   -0.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8819   -2.0619   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.3158   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1123   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.7938    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.4420   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    2.1235    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.9475    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.0295   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.0133    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -2.4018   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -0.9786   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -0.4775    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   -2.1080    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.2623   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.7989   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -0.2408    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.8018    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.2542    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.8105   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.9502   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    1.6529    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.5710   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    2.9880   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    3.1924   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    1.8321   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    3.2429    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    3.1601    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    1.9899    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.2099   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -1.7629   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -3.0996   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.7254   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    0.1812    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -2.5990    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    3.0834   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    2.5162    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.9825    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
43232

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
24
34
31
37
30
45
25
17
23
22
32
27
15
43
10
7
21
40
33
5
16
46
38
41
2
14
19
11
35
6
44
13
18
9
39
12
8
4
26
20
3
42
28
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
11 0.5
12 0.28
13 0.5
16 0.66
17 0.2
18 0.28
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.68
4 -1.01
49 0.15
5 0.5
50 0.15
51 0.4
52 0.15
53 0.15
54 0.15
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
3 11 14 15 hydrophobe
6 19 20 21 22 23 24 rings
8 4 5 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000A8E000000001

> <PUBCHEM_MMFF94_ENERGY>
137.5312

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18266464397734158952
10498660 4 18196930200167497004
10670039 82 18262249931617480068
10764073 3 10374201859110265613
11405975 8 18336828589446890817
11615756 256 18409455786163506052
12173636 292 18342171211041569359
12403259 118 18341044121365150571
12403260 363 18412535501090194583
12403814 3 18202003248703895867
12422481 6 18193246699709268616
12507557 5 18342452591291232650
12633257 1 18191589644452640329
13140716 1 18338518534397474465
13224815 77 18334856142727286293
13583140 156 17970638385474260419
14251764 38 18411417280716772105
14466204 15 18120364372623006394
14787075 74 17973163113090293963
14840074 17 18127983099466705415
14848178 96 18335136471032644853
14866123 147 15887431920482869002
15163728 17 17535496991074620452
15238133 3 18045507404790023534
15295992 7 18187937126933553307
17492 89 18341894086619114855
17868525 174 18117268152142156986
18335252 114 17763170351071578541
19078846 21 18264202509538433882
19930381 70 17982444099282761305
20681677 76 18409164402939557391
20691752 17 17531247231691520316
20715895 44 17982728572194351041
21033648 29 17241603919138221069
21475661 188 17898847951102974837
21503847 285 18334860468112898174
21709351 56 18340767040055821830
21864079 5 18343021107527420876
221357 26 18059867211053037436
22393880 68 18202006572792169132
22749437 52 18410287042729358700
23227448 37 18127975410926612847
23557571 272 17533228693531986667
23559900 14 18264765476318380818
312423 11 18411141324582814371
350125 39 18411423894765382614
469060 322 17616819167965445371
474 4 18186800330868565524
5048184 11 18412547634351869284
5104073 3 18335143076707644561
5252454 2 18200321055499654536
5281201 14 18341901770467951526
5895379 119 17702672029928712520
633830 44 18261108556431337503
7097593 13 17974562507582005931
7808743 9 17831868215479416620
84936 182 18341330089241396378
9981440 41 18051118487683729186

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
9.69
3.35
1.4
0.45
1.45
0.04
2.75
-0.32
1.5
0.24
-0.34
0.1
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.218

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
43231
  -OEChem-09031415243D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.8306    0.7195   -2.0755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    1.4936    0.4055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    1.3035    2.2159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -2.0839    0.0918 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.1744    0.0831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.1002    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -1.5951    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.5715   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.8715   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.5225   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.6069   -1.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.0455    1.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -0.7087   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.1402   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.5769   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.9270    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.4258   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    1.6442   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.8494   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.1747    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.9278    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.6494   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4231   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    3.4454   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -3.4862   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.4538   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.7889    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8809    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
7
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 -0.9
11 -0.98
12 -0.98
13 -0.01
14 -0.01
15 0.03
16 -0.15
17 0.1
18 -0.15
19 0.11
2 -0.14
20 0.28
21 0.15
22 0.15
23 0.4
24 0.4
25 0.42
26 0.42
27 0.42
28 0.42
3 -0.14
4 1.45
5 1.45
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000A8DF00000001

> <PUBCHEM_MMFF94_ENERGY>
34.868

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18264208015401423726
11132069 177 18335975398752245104
11578080 2 17344622884145113115
12236239 1 17917424277669525557
12251169 10 18408610248831563321
12403814 3 17603587430456826301
12553582 1 18335698309074527692
12592029 89 18187927201728174051
13140716 1 18336260240857001304
13583140 156 16588299471468594868
13965767 371 16551748221964845417
14022347 108 18189628146379814894
14178342 30 18341319076913958378
14223421 5 17977385258972878856
14289901 80 16773502339848836904
14617773 55 18196377145839564673
14787075 74 18201722894871580545
14790565 3 18263938639490881508
15295992 7 17703791426917212409
15309172 13 18335991856845507305
15375462 189 17749384850138331008
16752209 62 18340199803862117259
16945 1 18334571296349123204
17349148 13 18272644645230274341
18186145 218 18337951195208697958
18219364 16 18187926127912659165
19591789 44 17976826389196177678
204376 136 18335988575595838721
21339142 149 17632284688310274989
21501502 16 18263926716571171812
21524375 3 18343024350670899273
23184049 59 18337112259030687136
2334 1 18119243111085463084
23402539 116 17846208939217921957
23419403 2 16397668498981115221
23557571 272 17702656812669619946
23558518 356 17826517957221960856
23559900 14 18411981361137479724
25147074 1 18190176970017280676
2748010 2 18264481974285645380
335352 9 18336830784365070374
34934 24 18334857225655241172
350125 39 18263934404441305709
4340502 62 18269567057388888777
474 4 18270689645306292217
5104073 3 18335695109619408872
69090 78 18409728456720692229
74978 22 18410012177949779836
7832392 63 18409732906486490332
81228 2 17973997646610113643
8272917 22 18052548673365924809
9981440 41 17054108852212687704

> <PUBCHEM_SHAPE_MULTIPOLES>
386.48
7.35
2.69
1.48
3.27
1.78
-0.19
-2.54
-0.93
-0.67
0.06
-1.03
-0.22
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.411

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
41781
  -OEChem-09031415243D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4943   -1.6191    1.4458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -2.2857    1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.8065    2.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.0402   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    2.0129    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.8808    0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.0541    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2649   -2.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.8250   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.0819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.6807   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.0766    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    4.1748    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    3.0026   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.6335    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.8609   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -2.0763   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    0.8366   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    1.7849   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.2688    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -2.8608   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    1.9750    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    1.2170    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    2.5959   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    2.3060   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4707    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -1.0604    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6929    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    4.7901   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    4.7292    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.0404    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0343   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    3.6063   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    3.4972   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.2048   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.8150   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.7194   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.3159    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -3.2007   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495    2.7118    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.3651    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    3.4735   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.0069   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    2.9355   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41781

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
249
269
276
346
146
199
201
11
348
222
159
27
81
357
16
352
189
345
308
244
92
61
221
82
107
68
238
351
306
144
23
186
261
247
264
336
190
119
299
349
140
216
19
356
32
150
203
18
284
160
17
241
138
136
104
285
234
123
184
197
161
103
151
364
101
106
333
52
26
108
163
328
262
329
360
147
278
283
337
202
322
183
233
124
316
15
116
361
217
347
325
84
204
176
224
127
331
168
315
115
139
122
69
208
321
158
70
113
236
344
112
366
188
173
354
367
207
294
35
317
228
341
182
326
34
196
170
175
235
145
37
12
368
156
24
130
179
275
73
56
258
40
129
38
21
121
215
167
177
88
305
60
289
245
153
195
77
274
131
169
307
64
28
50
187
323
14
365
206
110
330
335
157
252
263
95
334
85
155
152
301
295
319
72
44
54
8
132
102
111
55
353
99
164
89
74
251
200
87
266
43
257
320
49
297
214
178
166
211
31
67
248
42
114
237
359
165
90
282
100
212
135
243
311
148
260
312
118
310
296
181
318
279
75
191
97
213
293
192
93
20
141
240
143
80
287
13
362
94
162
149
267
250
218
350
125
126
268
303
219
271
339
22
185
6
223
133
29
180
83
239
86
96
105
255
290
291
174
355
58
9
62
142
242
128
363
324
304
209
63
47
134
154
25
256
171
98
194
91
79
281
286
302
254
193
288
342
338
51
272
246
2
33
30
36
76
172
137
10
300
57
7
340
309
5
232
230
65
270
205
4
226
332
220
3
198
229
292
66
314
59
39
277
120
117
280
109
327
45
48
225
231
298
210
71
78
53
265
41
259
313
253
343
46
273
227
358

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.01
11 0.1
12 0.1
15 0.87
16 0.16
17 -0.15
18 -0.15
19 -0.14
2 -0.65
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.14
26 0.37
27 0.4
28 0.42
3 -0.65
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.73
6 -0.6
7 -0.79
8 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
1 8 acceptor
3 9 13 14 hydrophobe
6 12 18 19 20 22 23 rings
6 8 10 11 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000A33500000001

> <PUBCHEM_MMFF94_ENERGY>
52.5984

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17255960599139614808
10871710 139 17977100485445395909
10937287 8 18341614888059005656
12403259 327 17389093448211851403
12788726 201 17770202066758680359
13134695 92 17833548998837126383
13583140 156 17823976719936835699
13899415 180 17262432904127093223
14123250 116 18051971716827663068
151778 21 18340779181833538697
15210252 30 17471598532806570164
15806764 133 17832723279074851277
15848702 68 17825370899979040512
17134986 127 18343867701537538478
20567600 299 17982715399102607057
20600515 1 17176311477910534574
21756936 100 17898299557041548108
21860390 5 18049713019238439845
22907989 373 18057308695045668431
23419403 2 17257720667646388690
26353 1 16618962943569595783
340366 18 18271811185985145774
469060 322 17539700513498864451
474 4 17986385582364832571
5048184 11 18338799051665478444
5081480 168 17411638903731755621
5252454 2 18340208616876922984
531348 171 17839761588386553276
5939293 188 18119518843585299968
6438718 38 17906188586924371724
7288768 16 17460594968528534144

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
7.93
5.05
2.17
2.3
1.2
0.21
10.38
-0.83
-4.28
2.45
0.56
-1.06
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.891

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
41049
  -OEChem-09031415243D

 40 41  0     1  0  0  0  0  0999 V2000
    3.8891    1.9171    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.0720    0.1328 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4974   -0.0823   -0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2735   -1.4359   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.9918    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    0.3991   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -1.8428    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.2062   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -1.2459    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    0.2648    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -0.5986   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.4681    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.9254   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.4490    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.8134    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.5611    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.4299    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -2.2652   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.3790   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.8471    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    1.9681    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    1.3731   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.5446   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.5958    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.9349    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -1.4969    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -1.7358    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.5321    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.4964    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.5554   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.1990   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.7857   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    3.0828   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    2.9002    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    2.5471    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.9029   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.3624    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.5279    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -0.5306    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    1.6562    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
57
9
37
27
54
56
20
40
51
11
49
41
43
66
14
52
61
26
59
28
36
67
69
6
64
65
3
13
5
12
17
46
45
60
42
18
2
58
62
19
21
24
44
70
68
1
39
31
53
10
16
55
30
29
47
4
50
25
34
63
15
35
38
32
22
8
33
23
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.27
12 0.27
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.81
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
5 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 11 hydrophobe
1 2 cation
6 8 13 14 15 16 17 rings
7 2 3 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000A05900000007

> <PUBCHEM_MMFF94_ENERGY>
56.973

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572864244387840
11132069 177 17822566217894759746
11578080 2 17386274527984366149
12251169 10 18334014986219774419
12363563 72 14923936890290085634
12382932 28 18409729547373347400
12507560 40 18334862688452676329
12633257 1 18190175672546637592
12892183 10 18260835912060238787
13296909 8 18260548931220251749
13675066 3 18059565885280518034
14181834 199 15552761699335871862
14289901 80 18333735749021446960
15375462 478 18263367039588603667
15906896 17 17845354661395540503
16945 1 18266180706607090415
17804303 29 18117850892835815050
17844478 74 17458337520769316718
1813 80 16226056565167241110
18981168 100 18055886978939305264
19868273 293 16988266638787672540
20361792 2 15647057070564235967
20653085 51 11600012067379341939
20671657 53 10809338932303774698
21501502 16 18335414673412704146
21524375 3 17773866515617644533
21756936 100 18126844026980113920
23402539 116 18411410693006735589
23419403 2 16101318422800832734
23493267 7 17988097628973976272
23559900 14 18196934379302720274
276578 36 15985112889928496070
3286 77 18259981583135949626
68419 9 17462604811338324567
6992083 37 17603594006309998167
81228 2 15430861112695926518

> <PUBCHEM_SHAPE_MULTIPOLES>
339
6.18
2.09
1.7
1.51
0.36
-1.87
1.47
3.38
-0.69
0.51
-0.16
-0.21
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.235

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
40634
  -OEChem-09031415243D

 36 37  0     1  0  0  0  0  0999 V2000
    1.1451    1.0647    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.9838   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.6209   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    0.5834   -1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.2083    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0344   -1.1660    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.8573    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.8966    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.4859    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.3827    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.3670    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.9236    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.8734   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.5010   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    0.0976   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -2.8551   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.8454    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.8141   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -1.0322    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.8150    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -2.7036    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -2.2447   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.3281    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.8815    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1586    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -3.2341    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -3.0881   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -3.4295   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    3.1135    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    3.2730   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.3374    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    2.6061   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    1.3232   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    2.2647    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.8811   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.7061   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40634

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.14
11 -0.14
13 -0.14
14 0.08
15 0.66
16 0.14
17 0.14
18 0.14
2 -0.53
3 -0.65
35 0.45
36 0.5
4 -0.57
5 0.34
7 0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 1 5 6 7 8 9 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00009EBA00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5955

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409727339808129965
10967382 1 18338507629702083955
11132069 177 18412538812636249289
11578080 2 17172604221302974076
11640471 11 17386866065255407324
12173636 292 18338227147026680397
12202030 40 16774077409736101486
12236239 1 17676199200209505424
12423570 1 12502175149098955418
12553582 1 18337953510497133971
13134695 92 15430577551130046076
13140716 1 17977100494441460619
13221675 6 18410011082843902179
13296908 3 17989204854115108881
13538477 17 18261109651689968666
14115302 16 18187644747050676102
14614273 12 18188191161606711749
15219456 202 17846777429737034328
15309172 13 18339930299127734785
15775835 57 18335143029320702232
16752209 62 18410006629036552215
16945 1 18336826484981545923
18186145 218 18201718405871425745
19868273 293 18261673684075446805
19868273 325 18410293657157913821
20510252 161 18272929423432624321
20645476 183 18113626659624939431
21197605 99 14082626198481546442
21501502 16 18264202526449173763
22802520 49 18202294592956160174
2334 1 17472696305294116875
23402539 116 18199731669826912156
23419403 2 17181603844229740164
23493267 7 17822303357100718419
23557571 272 18272650198923687944
23559900 14 18343304743827398484
23598291 2 17750510663903318858
2748010 2 17688864655022802163
350125 39 17977104556974295449
537710 114 18333730230462964975
7364860 26 18125714591766463122
77492 1 17603580854961797784
81228 2 18412832403721015889
9709674 26 18272646895893344638
9981440 41 17248943473208458460

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.87
2.56
1.07
0.48
0.2
0.29
-0.56
0.8
-1.88
-0.24
1.16
-0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.859

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
39912
  -OEChem-09031415243D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5796   -0.9495   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.8965   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -0.4763   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.7324    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6822    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.5889   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.5390   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -1.8044    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.3283   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.2592   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.0595    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.2122   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.0125    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.2624    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.8934   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.5011   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.6621   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.8033    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.0287   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6321   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.7995    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.0322    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.6023   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -0.3158    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.1571   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.7446   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.3875    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    1.6660   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.4759    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.7355    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    2.2815    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    1.3310    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -1.8734   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
3
7
10
12
4
2
5
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 8 9 hydrophobe
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00009BE800000001

> <PUBCHEM_MMFF94_ENERGY>
32.4274

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17346598564658690169
106641 1 14692277504205891014
11046707 91 18410009935686408588
11206711 2 16660914504742525733
11769659 78 18342452651404846366
12119455 92 9223226326369649152
124424 183 17132111316933244665
12500047 106 18201154352269560761
12644460 14 15912474852909663282
12670546 177 17095528451942704166
13288520 33 18343303664746134830
13760787 19 18202006520930645428
13760787 5 16732981994685718728
14289901 80 17987511674991283488
14350558 41 18343588459912030318
14576447 43 18334007328588906834
14911166 2 16950281827583396516
14993402 34 17749104512889947529
16945 1 16805318911621237025
17834072 33 18342179998871483348
17834074 16 18341893004434522846
18186145 218 15791738520203228492
19026448 4 18060131050894076232
19026448 5 18272094906665165032
19141452 34 18410295770276496799
19422 9 18411984675771115845
200 152 18343019991257839008
20281475 54 18337670815643871874
20645477 70 17968652851778269287
20871999 31 17968086504532045303
21256008 61 18259983799170171580
22485316 2 18410291376751799748
23402539 116 17458340815325678980
23402655 69 17968374542150511068
23559900 14 18200583812776709360
26918003 58 17703507710320967962
2748010 2 16662350621658123248
2871803 45 18187641388882350046
3286 77 18272366511975763008
449060 23 18186800257827877484
633830 44 16950569848095651556
7364860 26 18192995035325417084
76465 3 18187917323525328890
83771 10 18335419045779004196

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.71
1.56
1.02
3.47
0.49
-0.11
2.91
0.63
-0.4
0.2
-0.22
-0.2
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.783

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
39468
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
    0.2566    1.4509    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    3.0190    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -1.5767   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.1559   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -1.4128   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.1884    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0105    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.7959    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -2.2994    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.1312   -0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8165   -2.6591    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.1164   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -2.3671   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.1315    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.0199    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.2804    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.0063   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.4544   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.0124   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.4044   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.2705   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.5406   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -0.9175    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4325    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0438    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.1830    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.9741    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.3308   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5805   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.4027    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -3.0888   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.9475   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -3.3268   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -2.5753   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -0.6542    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.5133   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -2.0724    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -2.1082    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.0380    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.4796    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.3821   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    3.0094   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.9326   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    3.3972   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    3.1469   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    3.8745    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39468

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
23
52
18
58
11
49
44
14
3
24
43
53
38
32
22
41
57
31
40
25
19
13
54
28
34
48
45
29
30
16
36
17
42
12
39
37
50
15
4
56
33
51
8
46
20
9
59
21
26
6
10
35
7
2
5
27
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.28
11 0.06
12 0.09
16 0.08
17 0.28
18 0.42
19 -0.15
2 -0.68
20 -0.15
21 -0.15
28 0.36
3 -0.57
4 -0.9
43 0.15
44 0.15
45 0.15
46 0.4
5 0.27
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
4 5 13 14 15 hydrophobe
6 6 7 9 11 12 18 rings
6 7 12 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00009A2C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1099

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265055923518319300
10693767 8 18055332881673877015
10764073 3 17540019067413596993
11458722 379 18262237716239287875
12422481 6 18198650807759850499
12553582 1 18195827192900370712
12596599 1 18127982910171867050
12633257 1 18269565956853874320
13140716 1 18410865377640184841
13533116 47 18271809089961353689
14251757 17 18410571760395471362
14790565 3 17546447778325485281
14866123 147 17407688311314121312
14931854 50 18260548892318139958
15196674 1 18409729552042880204
15352361 1 18411700955054043102
15536298 74 18411415145906496817
15635459 17 18341338876533825134
17492 89 18411699915134329135
19591789 44 17903917756110545665
20403669 9 18411704287442464094
20645477 70 18341331205474106894
21285901 2 17970614402218617629
221490 88 18410860992505091960
23557571 272 18342170043021337994
23559900 14 18339353158434172736
314173 41 18339084783397306516
335352 9 18337670815638850845
350125 39 18263645078982069073
4280585 95 18263933125453655510
463206 1 18053943128223188303
5104073 3 18413108376702306417
5309563 4 17543641184622055243
6433294 58 18340769359438180222
6823239 73 18341890775984364906
9709674 26 18337672022123584632

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
9.46
3.68
0.96
4.44
0.54
-0.07
-4.28
-1.58
-0.24
0.26
0.57
-0.28
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.015

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
39186
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
    0.0843    0.8725   -2.0766 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    1.3982    1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.9584    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447   -1.3799   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.3760    3.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -0.1508    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -3.1589    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.3472   -0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2912    1.2407    0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4551   -0.0697    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.2569    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8365   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.6143   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    1.4295   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -2.0810   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.2148   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.3981   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.7697   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    1.3314   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.1847   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.7820   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.4408   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    0.6602   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -4.0338    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -3.9333   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.7258   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.4515    3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.6185    4.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -2.7973   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    2.4146   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.0766    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -0.8725    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.8777    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -1.4515   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.4709   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.8027    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.8531   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.3578   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    2.4113   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    2.4744   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    3.5328   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -2.5184   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    1.2225   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -3.5628    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -4.9333    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -4.3615    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -4.7067   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -4.4179   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -3.2892   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.6542    5.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    2.5548    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.7685    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510   -3.1516   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -3.2830   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -3.0816    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39186

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
8
4
3
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.33
10 0.57
11 0.3
12 0.12
13 -0.14
14 0.1
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.27
25 0.27
26 0.08
27 0.66
28 0.06
29 0.28
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.48
7 -0.81
8 0.37
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
6 12 14 16 17 20 21 rings
6 13 18 19 22 23 26 rings
7 1 6 8 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000991200000001

> <PUBCHEM_MMFF94_ENERGY>
111.3171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17023194859196407060
11387372 6 16407889164195289830
11421498 54 17775017820287464508
11607047 191 14900581837841143586
11763715 3 17845662443510714616
12107183 9 18048878498930387429
12160290 23 16342308930632122785
12293681 25 17313400997554874986
12553582 1 16630524059581004245
12633046 712 18200859726604189029
12788726 201 17489318481269247497
13009979 54 17986957353922512978
131258 43 17846223207732405838
13149001 5 16371308643902489676
13383661 66 17476680879557327182
133893 2 18192458336559586740
1361 2 18115025328846953174
13726171 33 17060075760109243536
13911987 19 17899719026231585660
14022347 108 16845297193072206837
14068700 675 18270392772793139146
15219462 58 18130241444235569904
15238133 3 17560240203088021961
15475509 35 18057030523215806215
15775530 1 16879096155003994480
15842332 3 18057627390082443560
17492 89 18335134272193921367
17974551 9 15404976238594663390
17980427 26 17760701036802207572
20691752 17 16009022835273634493
20775438 99 17968652838688691371
21344244 246 18335990818313008134
22182313 1 16951433016326425464
23559900 14 18265879303287964781
24180151 214 17913507984464955544
244849 19 17313687973994652304
25222932 49 17272829146938513575
376196 1 17170384380092973076
404807 14 17689717454897120478
4280585 95 17971741191200176714
469060 322 17975130938335670642
474 4 16660921213771858949
59554788 248 16955103302536835396
6086070 43 17346309428657626983
633830 44 16805321068343770429
6669772 16 16009295630300807528
70251023 43 18042405733552823748
9841814 1 17131262579950607297
9981440 41 17607813004077611620

> <PUBCHEM_SHAPE_MULTIPOLES>
567.22
10.34
4.05
2.97
9.92
4.56
4.16
6.98
-6.16
-6.12
-1.1
1.03
-2.21
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1187.38

> <PUBCHEM_SHAPE_VOLUME>
322.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
39042
  -OEChem-09031415243D

 45 46  0     0  0  0  0  0  0999 V2000
    4.9343   -4.3123    0.1083 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.0230    0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -2.9116   -0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -1.4486    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    2.2639    0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.6850   -0.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.0596   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    3.4178    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    2.5206    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    3.0181   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    0.8455    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.4728   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.9492   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.8039   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    1.3977    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    1.9644   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.5581    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.8005    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    1.4142   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.0122   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.3137    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.9898   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -1.6527    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -2.3289   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -2.6604    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    3.4349    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    4.4505   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    3.0468   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    3.7260   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.2936   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.2521   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   -0.0366   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -2.8828   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -1.4874   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.2270    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    3.6774   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    1.1685    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    2.2117   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.2983    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.9449   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.4585    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -0.7753   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -3.3715   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -1.8964    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -3.1037   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39042

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
16
109
133
38
103
111
18
127
37
78
77
24
122
97
58
11
106
115
87
80
13
53
36
82
46
34
120
123
116
23
114
10
35
75
107
96
6
93
90
40
79
85
68
39
131
45
31
108
70
86
104
5
43
128
47
19
8
4
20
65
29
71
25
49
44
66
119
72
33
88
63
129
59
9
15
110
42
94
130
124
84
57
48
91
118
17
32
21
121
61
74
14
99
60
126
132
67
28
51
73
95
26
117
2
92
134
56
69
101
105
50
55
76
3
100
81
64
30
135
7
62
12
112
22
102
125
54
41
89
27
83
113
136
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.3
11 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.54
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.65
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.37
41 0.15
42 0.15
43 0.5
44 0.15
45 0.15
5 -0.57
6 -0.73
7 0.34
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 4 18 anion
3 7 12 13 hydrophobe
6 20 21 22 23 24 25 rings
6 9 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000988200000001

> <PUBCHEM_MMFF94_ENERGY>
76.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16772126721822038057
10622 236 18262229998468432954
10693767 8 18197483229559367695
11069576 57 18262524809312868804
11135926 11 18193553595764239980
11455722 242 18195820570895504910
11552529 35 17981605966827630736
12107183 9 18270415893066233537
12166972 35 17894917334187623678
12422481 6 17988098690247707659
13989917 61 18120380014847101275
14429380 30 18335705997034761338
1454969 45 18335704988308114956
14866123 147 18196374719827309553
15163728 17 13479403917193329137
15352361 1 18410293588454248320
15475509 35 17843120561595496211
17492 89 18410573951076887210
17974551 9 14975490568376727300
19141452 34 18123194506567763464
20567600 247 18126844026758294935
20645477 70 18115587208847894609
20775438 99 17977930608140505971
20775530 9 18342172241775223406
21133410 171 17392994575212420307
21344244 181 17684626759068486653
22393880 68 17895746301319031488
23559900 14 18266449924365076944
23569914 152 17979036494358794231
3246872 21 18410851049603885710
345986 75 17775013418162433265
3680242 22 18341065094059786971
44062 13 18263643961631046349
46194498 28 17460028694128098469
463206 1 18268149949165242299
5104073 3 18202562843860552928
56633871 153 18196383519702927137
6431902 208 18410288086701726406
6433294 58 18267305515650333506
7970288 3 18410855468739838546
88748 71 18409171004293806749
9709674 26 18260838089740799312

> <PUBCHEM_SHAPE_MULTIPOLES>
487.9
13.46
4.88
0.99
0.06
0.48
-0.09
15
-0.11
-2.3
-0.42
0.84
-0.13
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.142

> <PUBCHEM_SHAPE_VOLUME>
274.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
38945
  -OEChem-09031415243D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.5901    0.2161    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.0315   -0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.9412    0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -0.0010   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -1.2205   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.1870   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    0.1392   -0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6577    0.1400    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -1.2525    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.1549    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -2.5097   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    2.5093   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.0649    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.2706   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    0.6077   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -0.1573   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -2.1938    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    2.0705    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -2.5484    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.6244   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -3.3743    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    3.3273   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.5160   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    2.7274    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.0899    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.7665    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -1.2596   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -1.8876   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    0.9639   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.9074    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38945

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 0.14
12 0.14
13 -0.15
16 0.37
17 0.15
18 0.15
2 -0.55
25 0.15
29 0.36
3 -0.99
30 0.36
4 0.12
5 -0.14
6 -0.14
7 0.33
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 4 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000982100000001

> <PUBCHEM_MMFF94_ENERGY>
51.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408603656357132372
10980938 120 18408601470208216300
11471102 20 18408598137055287821
11471102 22 18334019371713686560
124424 183 17385999576872592464
14144814 61 18411980265013516293
14251717 144 18409160034773415567
14325111 11 18411698820006644231
14993402 34 18410858793518636414
15207287 21 17749100097605870115
15501101 241 18187080650504497860
15775835 57 18272090521424148701
16945 1 18334024899410410288
18186145 218 18412825785091737173
193761 8 17760648470591359468
200 152 18272359906700839663
20201158 50 18114463379130417859
20606313 2 18407757032150621780
20645477 70 18337383856020720527
20871998 22 18053384301844293134
21639500 275 18264477554569210037
23402655 69 18410006611740690773
2748010 2 18265625449425522790
581208 293 18409726274914229118
63268167 104 18412826897609702928
77492 1 17917708006833620925
81228 2 17682410152063362132

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
6.04
2.16
0.84
4.07
0.11
0.16
0.03
0.26
-0.87
-0.29
0.32
-0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.723

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
38853
  -OEChem-09031415243D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.5314    1.0921    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.9338   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    2.0227   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1380    0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.6341   -0.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.4643   -0.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2065   -0.7450   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.5791   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -1.4665    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.9682    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.6562   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.6662   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8091   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.5132    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.2756    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.7611   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.0800   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -2.4992    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.2895    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.4004    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -0.5314   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.5811   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.5035   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -2.6350   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -2.3667    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.0215    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    1.9468   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -0.9909    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
7
6
10
4
8
5
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.57
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.99
6 0.33
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
3 1 2 10 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
000097C500000001

> <PUBCHEM_MMFF94_ENERGY>
32.114

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 11743841412559972634
11471102 22 18113343007126124978
12162725 195 18410009939991925351
12251169 10 18261395524581295562
12382932 28 18335983060720732674
12696612 119 18335708221537007764
13764800 53 17345773892689172225
14144814 61 18408603638971690814
15375462 478 18343297080598381799
15775835 57 18131636668482588201
16945 1 18339369650796995750
17802600 8 18272361001310994336
18186145 218 14907915872329051428
192875 21 18337377322932176021
200 152 18341036506615124791
20525323 117 18131079233673298251
20559304 39 18343021107733090588
22802520 49 14906803101873676824
23402539 116 17131538510040097503
23557571 272 16773793718682625967
305870 269 18270681965678101990
81228 2 15503204575514941167

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.74
1.84
1.07
1.14
0.36
0.14
0.62
0.7
-0.01
0.13
-0.46
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.689

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
38521
  -OEChem-09031415243D

 34 35  0     1  0  0  0  0  0999 V2000
    0.3477    0.0106    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    2.0048    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -0.3416    0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -1.7651    0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    0.0873   -0.8744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.5806    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.0022    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.2802   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.4925    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -1.2099   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.7761   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    1.0611    0.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1943    2.3043   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.8866   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -0.6280   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.1457    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.5425    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    0.8470   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.6247   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -2.0556    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -1.8485    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.3677   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.7567   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.3361   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -2.8572   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.0244    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.4725   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    3.2060    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.8149   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.7544    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -2.3962    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.0057    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   -0.2352   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.9529   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
8
51
57
21
4
15
52
28
36
16
47
56
2
22
39
45
50
31
58
38
3
35
20
6
12
7
33
17
32
29
11
37
18
19
9
46
25
24
14
48
43
49
53
27
44
34
41
54
40
23
42
30
10
5
13
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 0.28
13 0.28
14 0.25
15 0.55
2 -0.56
3 -0.7
31 0.4
32 0.4
33 0.4
34 0.4
4 -0.85
5 -0.85
6 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
4 3 4 5 15 cation
5 1 2 6 12 13 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000967900000001

> <PUBCHEM_MMFF94_ENERGY>
33.5772

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8070023363818377943
10618630 7 18341331106526211678
11543360 7 16008759034472149891
11715629 250 9007059054535135531
11806522 49 18334014969762533146
12251169 10 13254788023474839565
12346177 29 18058446500675954993
12363563 72 18411985732470168675
12553582 1 18337966592571703475
12707595 3 18411139151603428799
13296908 3 18409448120163496641
13583140 156 14476667560645085715
14252887 29 18272934946512393562
15848700 24 18343294842999398911
17357990 137 11671479189698414482
18186145 218 12468353540268638317
18915474 69 18260275126606985846
20281475 54 18408610266512319537
20361792 2 18412262813616240421
20539784 86 15913319187529553914
20645477 70 18340200895026130975
20671657 53 18408604751547620601
20871998 22 18342457015271084192
20871999 31 18262526879202151420
21501925 9 18343575239886720128
23557571 272 18268701723935662344
251288 83 17346586487374255262
276578 36 9871743594473554260
3060560 45 14490185020726185130
31174 14 17346020213337557000
32948 21 17968366858965572317
49207404 50 10952048996211791341
633830 44 13046215044874578911
7364860 26 18271806890769786776
81228 2 18054510209903512913
81539 233 18192429899360249228
94968 8 18408892857721747066
9882013 296 12463558595993208783

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
7.46
2.05
1.14
8.7
0.46
0.12
-4.98
0.7
-0.4
-0.14
-0.91
-0.24
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.926

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
38258
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
    2.2684    1.7982   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -1.9084   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756   -1.2304   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    2.9661   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    2.0128    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    1.7465    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -1.4707   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.4325   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    0.1963    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    1.1964    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.6914    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.6150    0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    2.2704   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -0.2206   -0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.9633    1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -1.9325    1.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.0067   -0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8336    0.1037   -0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3925    1.4485   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.8153   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    1.5477    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    0.9969    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.9187    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    2.3720    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -1.3832    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.3357    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.7444    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.4588   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.4494   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.6465    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.6185    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    3.2825   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.6296   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.7894    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.6315    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    2.0743    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    3.0938    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -3.4900    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -3.2496    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -1.8088    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.7672    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -1.3678   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    3.0860   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 33  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 40  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38258

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
179
184
36
31
28
120
133
169
166
108
176
100
9
123
211
21
151
157
5
7
212
213
153
34
226
234
45
232
158
204
199
149
95
201
160
167
58
230
20
72
43
229
190
195
146
32
144
173
75
228
101
172
191
77
8
92
51
182
49
214
161
221
27
222
134
40
53
121
129
181
50
94
140
218
23
61
148
10
47
227
142
170
41
220
89
159
102
209
175
205
83
180
189
115
44
137
111
219
87
79
106
99
117
194
76
188
68
162
231
174
29
62
138
145
57
71
52
24
110
233
156
127
15
164
139
64
18
116
187
122
6
130
97
96
126
81
223
98
114
78
118
54
19
16
171
12
196
216
128
65
135
70
152
3
104
178
84
202
155
4
37
107
183
66
85
67
124
91
203
225
185
80
88
90
217
46
74
39
113
193
200
150
56
42
60
125
206
112
35
93
147
210
215
165
143
192
141
207
105
109
48
132
208
11
197
25
59
38
17
131
198
224
136
69
119
86
13
63
30
168
163
177
22
154
73
33
103
82
186
2
26
55
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.66
11 -0.73
12 -0.73
13 -0.49
14 -0.49
15 -0.73
16 -0.73
17 0.66
18 0.66
19 0.57
2 -0.57
20 0.57
21 0.69
22 0.69
23 0.58
24 0.58
25 0.69
26 0.69
27 0.6
3 -0.68
30 0.37
31 0.37
32 0.37
33 0.37
4 -0.68
40 0.37
41 0.37
42 0.4
43 0.4
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 10 14 18 20 22 rings
5 9 13 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_CONFORMER_ID>
0000957200000001

> <PUBCHEM_MMFF94_ENERGY>
39.3152

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.497

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342452655948253335
13103583 49 11602812472103659055
13167372 99 18413106156541414392
13402501 40 18408322198265417996
14394314 77 18410578358241678873
14739800 52 18337658776581568570
15183329 4 18412266112641630194
21298829 104 18410012160770157488
23559900 14 18201147862817213273
245318 6 17605573225639524509
2838139 119 18411698781278247894
445580 204 18412823620512836912
5104073 3 17676482878141079506
5385378 56 17895188871074430066
543368 44 18412260636980145391
57724786 102 17532098357345667220
59755656 520 18040996245635947795

> <PUBCHEM_SHAPE_MULTIPOLES>
468.84
18.81
3
1.01
3.32
0.69
-0.01
8.3
-0.92
-0.31
0.49
-0.27
-0.41
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.553

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
37542
  -OEChem-09031415243D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3923   -0.5531   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.3434    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    1.0931   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.2215   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.8540    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.7913   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.3029   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.5008   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.0596    0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.2641    0.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7292    0.9690    0.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982   -0.9473   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9865    0.7451   -0.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2793   -2.1586    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8588   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1792   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.6477    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4929    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.0262    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.2220   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.4858   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -1.9584    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.4844    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    2.7451    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    0.5940   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.8423   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.9182   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.9174   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.5992    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
37
28
32
15
52
24
53
47
27
11
23
38
58
31
16
51
13
5
25
7
54
48
20
33
60
1
39
21
55
6
26
12
34
40
59
4
19
56
3
49
14
35
18
46
43
9
50
22
57
2
45
17
30
10
44
41
36
42
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.72
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 1 10 11 12 13 rings
5 6 7 8 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000092A600000008

> <PUBCHEM_MMFF94_ENERGY>
32.7102

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341048613932473801
10616163 171 18335707203577530555
10618630 7 18260550021909764975
11067466 332 18408892858043279796
12251169 10 18131068264057889829
12500047 106 18261946341616414597
12506688 2 18339645525289294274
12932764 1 17917418835143900437
13296908 3 18336826390254810637
13533116 47 18271526412694720947
14252887 29 18260838119863124979
14350558 41 18260553307327605423
15375358 24 18187642544090999907
15375462 189 18272928319319937182
15375462 6 18409727352613598861
16945 1 18270381880665886116
17804303 29 18194125122772125687
17834074 16 18409730638495610779
19049666 15 18267013960364442537
19107657 46 18335703887968227535
20281407 28 18335708247401834761
20442098 301 18342451552067642823
20645477 70 18342170030009712159
21501502 16 18338517417616228552
21730867 7 18342459261433290034
23184049 29 18191861215366453098
23557571 272 17385435497158448789
23559900 14 18334852779826065316
2871803 45 18334294257889064983
31174 14 18343860026388814865
33824 294 18410853295486113987
474229 33 18335983181443943002
5902787 121 17973715879686806194
7364860 26 18412824651442228710
81228 2 17968099681777240813
9709674 26 18335140856341868843

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.02
2.49
0.85
5.46
1.27
0.04
1.37
0.82
-1.33
0.17
-0.29
-0.14
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.235

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
37439
  -OEChem-09031415243D

 25 25  0     1  0  0  0  0  0999 V2000
    1.1050   -0.8551   -1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.9041   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -2.2641   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.6389    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.0791    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.0017   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.1235   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.1071   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.0173    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.7259   -0.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1783   -1.3681    0.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0245   -0.1294    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.3040    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.6616   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    1.8160    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.5222    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.9497    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.1696   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.8882    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.4328   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -1.6837   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.4214   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.5036   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.4328    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.3683    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37439

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
7
6
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.66
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000923F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.8075

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410289186086487638
12423570 1 12555055125623071519
12716758 59 18408597046281242010
12932764 1 18407760356866694218
13024252 1 16588019147395192571
13839132 238 18263081033110062300
14817 1 14229796031542367607
15775835 57 18334296426989695025
16945 1 18261383498662265254
20511035 2 17607240953013902739
20645464 45 18342462517029030366
20653085 51 16271937003461244064
20871998 184 18335430105140599191
21040471 1 18114738218387924413
241688 4 18044657748368068641
2748010 2 18043813078556255015
369184 2 18335412504258858858
5084963 1 18339641256139021392
54338 74 17825939596651503307

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.58
1.7
1.22
1.95
0.2
-0.16
-0.78
-0.38
-1.09
0.32
-0.02
-0.03
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.231

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
36811
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
    3.4014   -2.9595    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -3.5155   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -2.3168   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    3.0340    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    3.2482   -0.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8221    1.9521   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    1.3587    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    1.9697   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    4.3633   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.7395    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.0560    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.6530    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0741   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.1384    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.6620    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.9873   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.1312   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -2.3436    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.6668    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3401   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.0174   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -1.3446   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    3.5683   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.1781   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.1955   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.0724    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.1976    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    3.8972    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.0128   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    2.2143   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.1683    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    5.3160   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    4.4975   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.4757    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    2.6671    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.0105   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.1512    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.9093    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    2.0176   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -1.1147   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.2820    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    0.2475   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.9922    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -3.3254   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -1.9087   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36811

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
221
4
101
204
134
145
32
137
69
136
98
225
172
11
106
62
91
197
230
64
51
160
52
218
41
100
60
50
43
118
21
207
13
132
227
12
220
15
194
88
223
3
110
191
7
120
200
219
61
34
144
174
210
14
28
202
86
63
45
222
149
169
83
16
159
154
89
42
117
229
185
190
102
211
143
35
224
139
54
186
167
135
157
90
176
17
214
128
85
208
152
212
20
24
95
189
180
8
104
173
126
171
47
6
153
141
182
65
76
59
55
203
44
29
162
125
124
113
188
48
68
38
131
56
5
30
151
46
228
70
226
93
166
84
111
39
67
49
178
146
31
140
127
147
192
148
97
74
183
195
201
205
87
78
168
79
112
215
158
206
114
96
196
161
71
105
25
103
213
82
133
99
164
40
217
156
119
181
77
122
187
184
209
75
198
179
73
121
123
116
138
216
142
37
170
165
92
175
33
163
80
109
9
193
53
57
150
81
18
66
2
36
108
27
58
130
199
23
94
155
129
19
10
115
26
22
72
177
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.14
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.15
22 0.08
28 0.36
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
45 0.45
5 0.27
7 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 11 13 14 17 18 20 rings
6 12 15 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_CONFORMER_ID>
00008FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3574

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338518508922783820
10968037 57 18341898493629203817
11186622 123 18262233327131072706
114674 6 18121210145755813392
11552529 35 18337390414219640012
12633257 1 18058743411517032641
12788726 201 18260824848213954417
13103583 49 17916884460014198601
13402501 40 18412546513380956446
13533116 47 17981606284786936307
1361 2 18050562138805657459
13631057 29 18411140238700075364
138480 1 15312093735286182993
13989917 61 17689156034168821579
14251731 5 18412263956003467105
14251757 5 18335987462940846299
14790565 3 17834113040266589793
14863182 85 17831860522639445660
14866123 147 18269277868471852241
15052358 14 18261938688612324109
15250474 111 18117272567389941762
15352361 1 18410855494656750721
15537594 2 18336844055518570163
17492 89 18051131694829989591
17909252 39 18343023268624244098
20403669 9 18342461425954434623
20775530 9 18412259571111091459
21054139 6 18187651263586923070
221357 26 18410856542787377362
22849339 104 18123482569965933580
22950370 63 18411142458575538789
23379529 103 18053953853368157342
23559900 14 18268140041292875521
2838139 119 8286210426402911649
3004659 81 18113896065738156520
3246872 21 18339918345823163606
325973 47 17761493994638642983
3421961 26 18196650915782752617
46194498 28 17315066903726516501
463206 1 18262803007076798131
508706 21 18127414449300580319
5309563 4 18339922726915963743
56633871 153 18341060679075876731
613672 6 18194096707500610297
7970288 3 18339923826385679375

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
12.9
4.8
0.86
3.08
2.37
0
-12.6
-2.21
-3.3
-0.28
0.46
0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.828

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
36462
  -OEChem-09031415243D

 74 80  0     1  0  0  0  0  0999 V2000
   -1.6347   -0.5692    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    2.9435    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    0.7117   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766    0.8124   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.5005    2.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -2.1211    1.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    2.1550   -2.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.5542    2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0574   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -5.0440   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    2.1982    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6454   -3.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546    1.9842   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.9151    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0367    0.6999    1.6235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5963   -0.3560    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1686   -0.2998    1.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3247   -1.5645    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.5553    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    2.1493    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.1235    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -0.5468    0.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2541    0.3075    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.7865    1.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5049    0.7154    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3957   -0.5974    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4077    0.7836   -0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1353   -2.7367   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.7212    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    2.0826   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -3.8517   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -3.8445    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.1942   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.9782    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700    2.0381   -1.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3146    1.5431    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.7590   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -5.8077   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    1.4333   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2279    2.0663   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    3.5965    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    1.6773   -3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2001   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.3026    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -0.2320   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.6103    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.9597    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.7069   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.3564   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.1172    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    1.5453    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -1.4483    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -0.0461   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -2.7701   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.7386    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    2.1220   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    2.9602   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.3086   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.0477    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    2.8905   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -2.2349    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914   -0.4024    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -6.6825   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -6.1519   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0360    1.9830   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277    1.2244   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3575    2.9858   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    2.3716   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925    3.9810    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.7751    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.1258    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    1.7199   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.4479   -4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    2.6459   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6 24  1  0  0  0  0
  6 61  1  0  0  0  0
  7 30  1  0  0  0  0
  7 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 62  1  0  0  0  0
  9 31  1  0  0  0  0
  9 38  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  1  0  0  0  0
 11 36  1  0  0  0  0
 11 41  1  0  0  0  0
 12 37  1  0  0  0  0
 12 42  1  0  0  0  0
 13 39  1  0  0  0  0
 13 68  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 33 37  1  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 34 59  1  0  0  0  0
 35 40  1  0  0  0  0
 35 60  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36462

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.36
11 -0.36
12 -0.36
13 -0.53
15 0.06
16 0.42
17 0.29
18 -0.14
19 -0.14
2 -0.43
20 0.28
21 0.66
22 0.56
23 -0.14
24 0.28
25 0.28
26 0.28
27 0.28
28 -0.15
29 -0.15
3 -0.56
30 0.28
31 0.08
32 0.08
33 -0.15
34 -0.15
35 0.56
36 0.08
37 0.08
38 0.56
39 0.08
4 -0.56
41 0.28
42 0.28
5 -0.57
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.68
61 0.4
62 0.4
68 0.45
7 -0.56
8 -0.68
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
5 2 14 15 20 21 rings
5 9 10 31 32 38 rings
6 14 15 16 17 18 19 rings
6 18 19 28 29 31 32 rings
6 23 33 34 36 37 39 rings
6 3 22 24 25 26 27 rings
6 4 7 25 27 30 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00008E6E00000001

> <PUBCHEM_MMFF94_ENERGY>
149.2365

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18335421257386364548
10675989 125 18267303136196071896
10985338 8 17967532393590443868
11135926 11 18342183228327914971
12202916 173 17632577163595270148
12422481 6 17603863403780631110
12440610 7 18261661637515445495
131258 43 17625272909915194550
13540713 5 17700137595333636241
13636023 51 17895470311242930883
13911987 19 18341059595873874657
14068700 675 17694775229664632038
14294032 229 18263647440670685134
14415360 78 18128806628785558257
14747281 78 18343022143390596645
14790565 3 18271534168999716544
15484559 13 18130779041013314926
19304144 158 18113333111595789653
19319366 153 18271515429888429942
21033648 29 18197763591353481056
22121540 332 18338221691949274965
22149856 69 18264227871678792721
23559900 14 18119809110518879843
24771750 20 17897459504504714613
25223398 141 18191582166904106395
27425 322 18200584929985249228
4403749 210 18195235848337998328
44802255 64 17827954959328174886
46194498 28 18044368327839205815
513532 50 16844994754476025792
5265222 85 18191314977115352836
57527358 35 16662069121596963000
6669772 16 18202567306816934574
6695519 79 18268732634620406043

> <PUBCHEM_SHAPE_MULTIPOLES>
788.04
16.47
5.61
2.47
23.81
10.02
-1.33
-17.38
-5.65
-5.7
-1.08
-0.98
-1.88
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1747.054

> <PUBCHEM_SHAPE_VOLUME>
418

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
34633
  -OEChem-09031415243D

 55 58  0     0  0  0  0  0  0999 V2000
    0.6288    3.6132   -1.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -5.3881   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.2006    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501   -1.0810    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    0.6528   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.2640    0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.2350    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.0772    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -1.9611    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -4.1992    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.1329   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.2085    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -5.5470   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -4.5058   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.1320    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.4425   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    2.1901    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.4486   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.2875   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.6212    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.0132    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.5851   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.7642   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    4.1867   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.7456   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    2.9074    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    4.0032    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -0.0885   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -1.2208    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -2.3551    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.3783    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.1003    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -3.7983    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -4.3502    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -2.6922   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.4933   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.7666    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.0650   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -6.2250    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -6.0231    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -4.4178   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -4.9460   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -0.1307    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.1660    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    3.3597   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    5.0416   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.9241   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.7373    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    4.7027   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.7758    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -1.4398   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -0.2880    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779   -2.4900    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4720   -2.1590    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -3.2916    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 50  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34633

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
34
31
13
8
38
26
20
52
5
37
16
61
33
9
51
30
62
53
25
59
41
2
60
47
22
54
21
6
39
48
65
18
57
40
17
28
49
3
46
58
32
43
63
15
56
50
45
64
4
36
35
29
55
19
44
42
7
23
14
10
24
27
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.2
10 0.27
11 0.27
12 0.06
13 0.28
14 0.28
15 0.57
16 0.12
17 0.12
18 0.1
19 0.1
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.78
29 0.28
3 -0.57
4 -0.43
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.37
6 -0.81
7 -0.29
8 -0.55
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 cation
1 8 donor
6 1 7 16 17 18 19 rings
6 16 18 20 22 23 25 rings
6 17 19 21 24 26 27 rings
6 2 6 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000874900000001

> <PUBCHEM_MMFF94_ENERGY>
102.5704

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18411421713254935767
11421498 54 18201727292417711849
11488393 25 18409173177737176154
12623949 98 18410860958288070815
12788726 201 16964640040851114690
13692114 37 17833825354618723019
13757389 114 17543924854542994380
14251757 5 17184470915472796388
14863182 85 18262522622773912852
15297060 5 17983579885834690625
15324884 4 17692774170230902936
17859628 70 18411419514199609547
17909252 39 18337113375806677568
19311894 1 16610259261127811062
19319366 153 18129093592561147773
1979834 28 18337664325748230793
20028762 73 18191868035848625461
20286276 3 18337389315024633577
20609170 114 17400066484597013162
20771845 140 18267582605713517633
20775438 99 18263077876937815011
21133410 32 16230321558114148458
21197605 99 17752486735775573673
21344244 181 18195825157292166436
21365058 27 18124883605509198140
2260408 40 18130783395977823475
22956985 138 18336548222719630582
23559900 14 18192419784843928077
255183 313 17978763999789940584
32027 91 18265332807903068943
38695281 34 18193555807561295836
4017518 198 18196101152159301428
4461854 278 17616270503569506187
6669772 16 18341896355226400004
6673363 416 17981620265460523366
6700243 42 17123416194645859286

> <PUBCHEM_SHAPE_MULTIPOLES>
582.82
12.27
8.28
1.57
33.48
12
-0.05
3.87
3.2
-15.35
-3.86
-0.71
0.5
2.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1230.804

> <PUBCHEM_SHAPE_VOLUME>
326.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
34040
  -OEChem-09031415243D

 57 61  0     1  0  0  0  0  0999 V2000
   -4.4666   -3.3234   -1.9295 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.3760   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.1987    0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    2.1180    1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.0392   -0.5872 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.5599   -1.3782    0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -1.1313    0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.5354   -0.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2686    1.8253   -0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0226    0.7368    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    2.0477   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7201    1.6601   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -0.7133    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    3.2292    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -0.6963    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.3654   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    2.2751    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.7758    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    4.2575   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -1.9102    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -0.0813   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.9652    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -3.0069    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.7757   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -2.1916    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.2399    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    0.0582    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.8898   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919   -0.0819    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.9841   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.0575   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.9330    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.7911    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.0953    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.9610   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    2.4736   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.6892   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    4.1315   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    3.3902    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    3.2139    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    2.3298    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    5.1400   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    4.2388   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    4.4102    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -2.0149    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    0.4074   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -3.8202    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -3.9182    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.7081   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.7353   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.8106   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -2.4673    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -3.0815    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.6230    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.8164   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6613    0.6416    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -2.8856   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 29  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34040

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
5
80
67
70
62
34
69
71
13
49
58
81
78
54
15
51
12
42
46
53
40
38
14
26
52
23
20
41
4
35
60
45
72
66
6
22
37
73
77
79
50
47
21
82
48
63
39
55
7
33
2
11
83
17
10
44
3
36
59
61
32
19
65
8
68
25
74
9
28
24
64
76
56
18
43
75
31
27
30
29
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
12 0.18
13 -0.14
14 0.27
16 -0.18
17 0.28
18 -0.15
19 0.27
2 -0.56
20 -0.15
21 -0.3
22 -0.15
23 -0.15
24 0.28
25 0.26
26 0.63
27 0.09
28 -0.15
29 0.16
3 -0.43
30 0.11
31 0.16
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.81
55 0.15
56 0.15
57 0.15
6 0.05
7 -0.62
8 0.42
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 acceptor
5 6 15 16 18 21 rings
6 13 15 18 20 22 23 rings
6 5 8 9 10 11 14 rings
6 7 27 28 29 30 31 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000084F800000001

> <PUBCHEM_MMFF94_ENERGY>
98.6951

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.059

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18120963816686974283
10622 236 17842823689430646295
1100329 8 18336267937717743106
11578080 2 11603979135972590566
11607047 403 17267194235871796504
11963148 33 18264203600597985106
12107183 9 18268440036417000033
12166972 35 17967817158342648405
12422481 6 17274538724621944390
12596602 18 17917992754849919760
128238 76 18341610404318759958
1361 2 18335421313527128592
13782708 43 17313374596380752818
14068700 675 18413107247400155408
14117953 113 18271805667188891463
14190465 44 17116349018923452536
14394314 77 18410860924113092057
14705955 166 15841282441795904555
14787075 74 18114188488966364960
14849402 71 18336830917562414364
14904385 45 17478877742866712607
14955137 171 17775289339804620636
15001296 14 18265611159990448071
15250474 111 18343018934912395959
15361156 5 17822588105175525781
15728490 51 18343017813857145386
15927050 60 17979077416459127284
17492 89 17975412421970764282
17857418 61 18409730655949650289
19315092 285 18201442523359126225
19319366 153 17548692341361506717
20028762 73 18412545384216377918
20511986 3 18410283697524276547
23522609 53 18121253980119326100
23559900 14 18334573590183744273
24771293 8 18270107041988674168
25222932 49 18410292493169289278
314194 84 18334585632923622825
3680242 22 18341341063046523803
4015057 19 18114752615509178537
439807 62 18335987562722379651
4461854 278 18059584615180404199
46194498 28 17095805524619952989
463206 1 18334301971750445291
5104073 3 18060705000448946033
581034 39 16845285081623356527
6431902 208 18333454231601647395
6823239 73 17488209061431787317

> <PUBCHEM_SHAPE_MULTIPOLES>
611.36
16.01
4.45
1.28
14.98
1.62
0.46
-11.48
-2.46
-1.44
0.25
0.83
-0.55
-3.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.463

> <PUBCHEM_SHAPE_VOLUME>
342

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
33624
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
    2.5419   -3.1441   -1.1465 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    3.2229    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.0084    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.5842    2.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.4536   -0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.5088   -0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.6016   -1.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -2.8432   -0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.6731   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.0174    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.1321    1.8146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762    1.4568   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.1281   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    1.6249   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    1.4045   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    0.1256   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.6133    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    2.2881    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.9077    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.8457   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -1.5428   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.9584   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.7289    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    0.5231    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.8283    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.8426   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    1.0057   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.4887   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.4071    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    1.0883   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    2.3513   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.2188   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    2.0142    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238    0.7095    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    2.1005   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -0.5692   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.9340   -2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.4104   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    3.3777    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.2765    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.9400    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.8137    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.6689    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.4005    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -0.1526    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 45  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33624

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
33
12
5
29
45
35
44
16
27
6
24
31
23
14
18
15
22
25
38
37
26
42
11
19
21
46
8
2
41
36
7
30
17
32
34
39
28
4
10
43
13
40
20
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.44
10 0.27
11 0.28
12 0.37
13 0.37
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.37
21 0.35
22 0.36
3 -0.34
4 -0.68
45 0.4
5 -0.9
6 -0.82
7 -0.51
8 -0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
3 6 7 20 cation
4 9 14 15 16 hydrophobe
5 1 7 8 20 21 rings
6 2 6 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000835800000001

> <PUBCHEM_MMFF94_ENERGY>
45.4337

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16100521302524668972
11221954 11 18042405896898912949
11370993 70 18267859660799615153
11725454 13 17969203676844003923
12077114 3 18042685177194710888
12100795 323 17974007554778568700
12788726 201 17256817689653956710
12892183 10 8069732036513569391
13009979 54 16916510224751962758
13134695 92 18268157452800364262
13294875 104 17459179707700072418
13402501 40 18260547826897036556
13544592 271 18262236728523533889
13726171 33 15720540641279325421
13965767 371 14273738442990256447
14251732 17 18187632640007477728
14251757 17 18334579006052777121
14251764 38 18189331441122538349
14957384 54 18046895254863454632
17357779 13 18193856846467435454
18186145 218 17968661510733102655
18219364 16 18266756842146982104
19930381 70 18340767160789529437
20429585 67 18122054567293551551
20600515 1 14720103588315683091
21639500 275 18342749519597353370
221357 26 18192151486874049325
22182313 1 18113627811092886795
23557571 272 17750532817655868075
23598288 3 16700639834654065755
238 59 18340762723528806005
2748010 2 18263383519214542626
3187 122 17390520945133270219
3524813 1 17968663705113088685
574716 61 18060417993717342157
5969126 39 17623013396408667886
6049 1 17970095346499035027
621550 5 16960481966768730491
633830 44 17415313721069267824
6913067 236 17977953710901226427
7399639 24 18120106223466195267
7471813 234 17844809187848493506
7615 1 17203059473383857914
9862522 239 18050279568743667872

> <PUBCHEM_SHAPE_MULTIPOLES>
398.49
8.44
3.54
1.81
6.8
0.09
-0.78
3.46
3.16
-4.51
0.2
1.78
-0.61
1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.183

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
33613
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    0.8127   -0.5305    1.0470 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.9384   -2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.8059   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.4801    1.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    2.4440    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -3.4891    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.7498   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    1.9689   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    2.8271    0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    1.0059    0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293   -1.4420   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.6204   -0.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2349    2.1188    0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2954    1.6814   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.8717    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.4983   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -0.9379    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.1473    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.9144   -0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0064    0.4636   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.2708   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.0926    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -1.6066   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -1.4285    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -2.1854   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    1.3404    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.6650   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    3.1321    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -3.4302    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -3.4212   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.8963    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -2.0263   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.0365   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -0.5048   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    1.7159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    2.1960   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -2.0269    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    2.7374   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    3.7907    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.1684   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    0.4817    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -2.1915   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -1.8675    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526   -3.7236    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 44  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33613

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
17
10
18
14
29
12
3
23
25
13
15
27
21
6
20
16
26
7
24
19
9
28
5
2
11
4
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.47
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
3 -0.65
35 0.37
37 0.5
38 0.36
39 0.36
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
5 -0.57
6 -0.53
7 -0.59
8 -0.65
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
1 9 cation
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
6 20 21 22 23 24 25 rings
7 1 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000834D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1431

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335421231574661425
10616163 171 18341051839437082311
10675989 125 17044287567819711200
10759866 29 17897171440604065876
11135609 12 18335713701630609938
12553582 1 18270126854356182069
12596599 1 17273707648634829575
12633257 1 18410865356207832051
13009979 54 18411146813952010284
13140716 1 18342738511533136737
13224815 77 18412546543587762453
14081887 123 18200017435602546008
14178342 30 18199756834220017952
17349148 13 18260268534253952626
17492 89 18409450305928018514
20291156 8 18341053016426919849
221490 88 18411699902618114120
23402539 116 18041843883802133418
23557571 272 18130224865524727883
23558518 356 18259991495704548217
23559900 14 18340473530480832737
23598288 3 18272090483207273813
392239 28 17988346119023815112
463206 1 18124585634112152119
5309563 4 18051696839448402183
9709674 26 18271525273842468285

> <PUBCHEM_SHAPE_MULTIPOLES>
474.05
8.88
3.54
1.43
0.79
0.16
0.21
4.89
-0.51
-2.02
0
0.17
-0.18
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.506

> <PUBCHEM_SHAPE_VOLUME>
267.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
33572
  -OEChem-09031415243D

 42 43  0     1  0  0  0  0  0999 V2000
    3.3606    2.7122   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -3.1616   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0996   -0.7714   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.8984    0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.8140   -0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6237    1.8676    0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746    0.7707    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    3.1822   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    0.5180    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.1758    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.3347    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.0537    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.2205   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    0.5283    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.3420   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.1895    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.4637   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.9483    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728    0.3805    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -1.4897   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -0.6285   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.4659   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.3215    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.2371    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    1.7265    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    0.3922   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    3.2159   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    3.4966    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    3.9512   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    0.1931    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.1606    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.6351    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.1441   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.6419   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    1.3182    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.0163   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.5558    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -2.0493   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    1.0548    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -2.2793   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -3.3376    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -1.5170   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33572

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
19
15
4
3
12
20
2
9
18
10
23
24
17
21
26
5
27
29
22
13
16
11
7
8
6
28
25
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
24 0.36
3 -0.53
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.45
42 0.45
5 0.27
6 0.42
7 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 11 14 15 19 20 21 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000832400000001

> <PUBCHEM_MMFF94_ENERGY>
49.6241

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 14779534643870076023
11858739 19 18412541011923040855
12107183 9 18198072369785354505
12895836 83 13912902950564472506
13073987 5 18342181106988909233
13167823 11 18343022228956970587
13533116 47 18342738554756661545
13782708 43 17531821276495300275
13911852 28 18339078164483795446
13914758 101 18411696561956529701
14211702 104 18339644572440154915
14251740 57 17489316252281681926
14347332 77 18342454851277512477
14429115 67 18201721747324015136
1454969 45 18410578410133791684
14565420 104 17630308956843251128
146900 427 9655580712222412589
15183329 4 18412547613630796277
15188451 53 17775279435356607651
15210252 30 8430303646243885846
15250474 111 17986101031943924119
15419008 42 17843684349305151485
15885798 251 18409731733691497080
17349148 13 17989216953517945201
17818456 19 18058182643396916089
17857418 61 18201999945551928111
1813 80 18260268538174737092
18222031 100 18271816700453491660
18335252 114 18336252510833896549
20028762 73 18131349687464209110
20369508 70 18113894975032864896
20403669 9 18410013208578348606
20621476 91 14764052502860626741
20645477 70 18261393385951423784
21279426 13 18113888322324053181
21478907 32 18337108956122163401
21728266 224 17346309453937002519
22061861 79 18113051649661833311
2215653 11 18040435495021546059
2303208 19 17313394465357991273
23081809 10 18130795585860036305
23559900 14 18337111284004584953
23622692 118 18337113359196605084
29717793 49 18411134745241426089
3004659 81 18343306976266198820
3421961 26 18411699894239377504
34797466 226 15864364592001844325
463206 1 18333449841654921706
5104073 3 18059584619822401011
5207 123 18409730621194337884
543368 44 10809352148203091347
559249 180 18272088254520121483
573450 72 17846505833348609081
59682541 52 18335133228859227151
6025842 7 18263365940251263836
7164475 11 18409170982872620756
7808743 9 10014707590007734514
7970288 3 18337670798443871570
8988823 20 17489580203496393064
960060 61 18113909277073396572
9971528 1 18409447020119658201
9981440 41 17186714460407656649

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
15.51
2.79
1.11
16.6
0.88
-0.06
-9.58
0.77
-4.1
0.62
-0.43
-0.13
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.416

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
33478
  -OEChem-09031415243D

 61 63  0     1  0  0  0  0  0999 V2000
    1.1522    0.2200    1.1017 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.1311   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -0.8749   -1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.2177    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.4205    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -0.6147   -0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    1.4058   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.9135    0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.7025   -0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -0.8154    0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.6030    1.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6454    0.3683    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.8608   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0091   -2.4101    0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8261   -2.6395   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    1.6744   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.3832    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.4120   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.2585    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.5284   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3770   -1.3056   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.9564   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    1.3373    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    1.4692   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    1.8108    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.7453   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6922    0.7877    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    0.9767    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    2.8674    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.8365   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.1781    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    3.6909   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.0167    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.6487   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -3.3454    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    2.5485    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.7180   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.7768   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.2203    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.5032    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.5405    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.5136   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -0.9359   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -2.3811   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -1.1386   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.8208    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -0.3990   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    0.8146   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444    1.4418    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0200    0.9910   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333   -0.2977    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194    1.2398    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.4157    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -0.1071    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    1.3448    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    3.3225    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383    3.1667   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    3.2998    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    3.2356   -2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.8432    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    4.7552   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 20  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33478

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
50
71
61
11
13
69
41
36
55
17
24
31
54
73
19
66
79
53
63
6
74
48
27
67
34
40
20
12
38
5
56
65
64
25
30
68
77
42
9
43
8
51
32
45
29
22
14
58
59
33
15
35
16
57
26
23
52
39
18
62
10
75
49
44
4
72
2
78
70
28
7
37
3
60
21
47
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.45
10 -0.99
11 0.44
12 0.23
13 0.36
14 0.28
15 0.58
18 0.66
19 0.57
2 -0.57
20 0.47
21 0.56
22 -0.14
23 0.06
24 -0.15
25 -0.15
26 0.66
3 -0.43
30 -0.15
31 -0.15
32 -0.15
4 -0.57
42 0.37
46 0.36
47 0.36
48 0.15
49 0.15
5 -0.57
59 0.15
6 -0.43
60 0.15
61 0.15
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 cation
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 donor
3 12 16 17 hydrophobe
4 23 27 28 29 hydrophobe
6 22 24 25 30 31 32 rings
7 1 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000082C600000001

> <PUBCHEM_MMFF94_ENERGY>
82.5818

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18410008836792173741
10673678 19 18341898484902151591
10675989 125 18337952406796677272
10763959 59 18408044001160858454
10906281 52 18272097071756080139
11007060 377 18260547853700555531
11135609 187 18271242849926470616
11456790 92 17822284636076766664
11796584 16 13829838132635542839
1200032 147 17096379496214310476
12422481 6 17676207983164795557
13690498 29 17416395692309382407
13782708 43 11024106530188852905
14117953 113 18342179925898926102
14251764 75 18117004488437774836
14790565 3 18412263943413938317
15183329 4 18272374187124733461
15475509 35 8142078745831954998
15840311 113 18408325463104928941
16120349 18 18408318874873087877
20567600 75 12679464170906131587
20691028 202 18410854344170316777
20715895 44 18412544327843651718
21033648 29 17168148996440072258
21298829 104 18338233877467643532
21716022 299 15265391154616196502
22122407 14 18335991912505950769
2838139 119 18334569144427985926
397830 11 17241059802584269841
5104073 3 17894908567943159842
53794403 172 18115034120883190540
5951187 136 18271254901942112172
6036956 94 17109883890657157244
6328613 192 18272088284395105657

> <PUBCHEM_SHAPE_MULTIPOLES>
612.24
18.01
3.77
1.47
15.35
1.18
-0.13
12.81
-0.31
-3.59
0.74
0.4
-0.03
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.878

> <PUBCHEM_SHAPE_VOLUME>
352.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
32170
  -OEChem-09031415243D

 39 39  0     1  0  0  0  0  0999 V2000
    3.4015    1.7659    0.2174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.6286   -1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -1.9038    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.0721    0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.9702   -0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.2537   -0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.4626   -0.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0663   -0.2077    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.2353   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.3048    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.2734   -2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.7030   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    2.0789   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.3838    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    1.1243    2.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    2.7801   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    2.7092   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.8787    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -3.2211    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -2.1246   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.6669    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.8350    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.7548   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.9266    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.5373    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -2.6218   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -3.1512   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.6762   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -1.1306    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5251    3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    1.9978    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.4795    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.8389   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    2.3195   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    3.7739   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    2.7007   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -3.2427    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -3.9035    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -3.5385    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32170

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
12
41
120
15
130
23
177
53
107
84
5
129
114
88
154
14
169
122
172
170
149
139
128
52
146
90
161
75
8
10
35
135
109
100
83
78
119
31
131
136
137
111
21
43
174
102
11
167
112
97
18
34
147
40
141
2
101
95
3
176
57
92
24
85
27
7
61
145
98
140
160
168
28
86
22
73
155
148
115
104
125
1
126
173
79
138
105
30
59
89
55
70
159
124
17
44
69
152
36
118
67
133
142
117
42
45
76
110
13
29
150
94
6
96
49
93
134
132
171
16
153
72
164
26
38
121
46
37
158
58
9
165
68
106
56
19
39
143
82
63
175
116
74
64
103
156
77
33
48
81
32
62
25
87
144
151
20
65
162
157
166
66
54
91
113
163
50
127
51
123
99
60
80
47
108
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
12 0.06
13 -0.18
14 -0.05
16 -0.11
17 0.18
18 0.81
19 0.28
2 -0.57
23 0.36
29 0.37
3 -0.43
33 0.15
4 -0.57
5 -0.9
6 -0.49
7 0.33
8 0.27
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
5 1 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00007DAA00000004

> <PUBCHEM_MMFF94_ENERGY>
38.5934

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17974865165442194424
10382601 240 18410586097217903200
11086676 242 18410299077269783776
11578080 2 17555974217661850625
11640471 11 18058184971326608385
11725454 13 14261062113445840107
12553582 1 18335973182612885098
12596599 1 18201154455280412406
12633257 1 18259988171289039755
12892183 10 18263380195289553849
13032168 30 17476344475794799158
13140716 1 18190733323122546594
13583140 156 18262809591841430955
13965767 371 18130517348624204089
14178342 30 18126271185025400426
14739800 52 17345462881138666576
14790565 3 17973456678384716604
14844126 61 17253954621484061786
14957384 54 16845572045272884728
15527383 91 18333455330501150297
15842332 3 18128253582978475375
16945 1 17972020698918004620
19433438 48 18270662251862589834
201361 129 18268436904488639128
20645477 70 17970320789173964718
20739085 24 18187936113717273692
21041028 32 18261672575968862944
21427221 339 18272663320016979433
22445834 79 18268144438869615429
23598291 2 18200308947749288614
2748010 2 18118374359750879532
352729 6 17330542156262017220
458136 41 18042693977946866148
633830 44 18123201365962611068
6992083 37 18343579659771869791
7097593 13 18411986879416198027
7615 1 18129652148973768741
81228 2 17543878267153761288

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
7.45
3.28
1.76
4.16
0.64
0.12
-0.03
4.72
-2.33
-0.23
2.34
0.2
-2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.104

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
31401
  -OEChem-09031415243D

 68 71  0     1  0  0  0  0  0999 V2000
    1.6855   -3.3699    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.4528    2.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.1684   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283   -0.8845   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.9320    0.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0600    0.0790   -0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2677   -1.0097   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9218    0.4148   -0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3176    0.4374   -1.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2512   -0.1226    0.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2522   -0.6434   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4237    1.4727   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5082   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -2.0647    0.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9115   -2.1869    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -1.6536    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -2.0322   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    1.8194   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.2422   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.4731    0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7255   -0.2665    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.1534   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    2.1812    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791    1.1112    1.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6706    0.1483    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    1.9814    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    0.7706    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6151    0.2361   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.5894    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.3088   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.6554    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.3124    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.7168   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    1.7760    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.2486   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.4213   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    2.5013   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -1.9239    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.8268    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -2.7853   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -2.1273    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.9039    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -2.4063   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.7553    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.6200   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    1.8097   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.3026   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.1960   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.5288   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    0.0246   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.3006    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -1.0118    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.0687   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.7746   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.9638   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    3.1435    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.3362    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    1.0912    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.9369    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.5098    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.5013   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.4684    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.1936   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    2.4916    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.4658    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    0.4982    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    1.8622    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    0.8299   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 61  1  0  0  0  0
  2 24  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31401

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.28
2 -0.68
24 0.28
27 0.06
28 0.66
3 -0.65
4 -0.57
61 0.4
65 0.4
68 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 5 6 10 15 16 rings
6 5 6 7 8 12 13 rings
6 7 8 9 11 14 17 rings
6 9 11 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00007AA900000001

> <PUBCHEM_MMFF94_ENERGY>
96.9253

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.082

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040436632824233504
10411042 1 17759243990458962754
11089746 13 18130515166590497674
11796584 16 14851900144186995584
11961588 58 15051732027681063728
12236239 1 17989207023748729199
12422481 6 17749387078762049094
12596602 18 17632580435626925491
12633257 1 17240766220147648378
13140716 1 18190184683620308064
13224815 77 18341053008026863518
13533116 47 18342183206853318258
13782708 43 16443925971775763953
14178342 30 18263647419401498906
14787075 74 18342178856372947777
15142383 8 15719384045035215884
15183329 4 16443067184396040909
17349148 13 18113622287147726564
1813 80 16153718638502919479
18335252 98 16056599898025121071
1979834 28 18334023778213111878
20157964 124 18410295792025717739
20511986 3 18342728620761231751
20715895 44 18333732428942921073
21033648 29 17676206849799623205
21150785 3 15410894085042178729
21792934 111 18261668161032548913
21859007 373 17241030017054942909
22149856 69 18265357074568258939
22182313 1 17823130138204984695
22224240 67 18341607149097338912
2303208 19 12751235892326980233
23559900 14 18188512206122804558
24771293 8 18272089422008213801
3004659 81 17458635509905862700
335352 9 18335991900402062942
3472631 163 17417808491556885376
34797466 226 16988569000306368537
350125 39 18334586715940865134
4072396 5 18113897173881871536
4093350 32 17417823807246648029
4112364 45 16486386864720497754
42630746 31 18411139121501831934
4340502 62 18411136939405133986
495365 180 18131637772890667286
5104073 3 18190470367986826921
513532 50 18060148604947453438
59755656 215 18187652362075301135
6004065 56 18339357582719654593
70251023 43 16772412620894215382

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
14.96
2.41
1.54
19.47
1.07
-0.18
-5.77
2.45
-1.83
0.21
-1.4
-0.38
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.071

> <PUBCHEM_SHAPE_VOLUME>
310.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
31307
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
   -1.3375    0.0962   -1.2736 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.2426   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    2.2020    1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.6450   -0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.0665    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    2.3657   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    0.1425   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.1441    0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9009   -1.0723    0.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4911   -0.9496    0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080    0.3235    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1071   -0.3467   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1313    1.3799   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -2.2789    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.5986    0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109   -1.8281    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6837    0.4614    0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -2.2209    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.3682    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.1032    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.8625    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    0.4498   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    0.7302    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.6279   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -0.9583   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    1.9108   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.5388   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    0.2347   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.1386   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -0.8539    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.2794   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    2.2842   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -2.5050    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -3.1726   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    2.3493   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -1.9541    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -3.0856    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.4310   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.4671    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.4491    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    1.2867    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -2.0716    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -3.0074    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.5602    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.0819    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    1.7635    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    2.6202    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.7572   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    2.8791    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -3.5619   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.9135   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    2.5028    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    2.0825   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    2.4163   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    1.8891   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 48  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 16  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 55  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
11 0.34
12 0.34
15 0.28
16 0.28
17 0.28
2 -0.68
20 0.14
21 -0.28
22 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
3 -0.68
4 -0.68
47 0.15
48 0.4
49 0.4
5 -0.57
50 0.4
51 0.15
54 0.15
55 0.4
6 -0.68
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
5 8 9 12 14 16 rings
6 10 11 17 18 20 21 rings
6 17 21 24 25 27 28 rings
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00007A4B00000001

> <PUBCHEM_MMFF94_ENERGY>
97.2415

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846780740703054850
10498660 4 18335425672633882464
10863032 1 18412271618362468266
10906281 52 18201171983479361625
11370993 70 18333732428911558283
11961588 58 17967803973220258737
12011746 2 18413102870796584879
12236239 1 17917990546983423813
12403814 3 17385439929743656151
12553582 1 18338817631540409728
12788726 201 17917433056081519265
13224815 77 18272654532297711282
13533116 47 18059571356758038531
13782708 43 14979690874894542492
13911987 19 18269283515863229444
14787075 74 18342461499195842312
14790565 3 17978798913574035361
15196674 1 18409731733591127379
15238133 3 14923941215396220695
15375358 24 18333733515643564986
15788980 27 16805042934402761456
16752209 62 18190739735186693073
16945 1 18261684739463587771
17349148 13 18411129221449143083
18608769 82 18261394516282456755
19862831 5 18336827503063043731
200 152 17846774101401045923
20511986 3 17968644021278022666
20645477 70 18271524191537421502
20715895 44 18113892711263457037
20775438 99 17195400473919046335
21033648 29 16515683291670278229
221357 26 18341321220445277053
22393880 68 18264480707555227055
23558518 356 17912658912153375312
23559900 14 18340207384859215938
296302 2 17894629257982841483
3004659 81 18261952943012822802
3286 77 17274248448930254490
34934 24 18260826024887241386
350125 39 18337117886091726115
3633792 109 18337665313875369901
474 4 17386295414700170780
5104073 3 18259709977529836099
5283173 99 18262511494740541045
59755656 215 18409732821061937302
9709674 26 18339932519409951294

> <PUBCHEM_SHAPE_MULTIPOLES>
533.74
11.17
2.47
1.37
0.6
0.51
0.28
-2.74
-4.11
-1.39
0
0.61
-0.23
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.122

> <PUBCHEM_SHAPE_VOLUME>
290.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
31072
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    0.4686   -2.2751   -0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.2462    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    2.0132   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.3141    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.5536    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.7191    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    1.5683    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.0586    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.8675   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.0167    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.3503    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.6105    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.5822    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.9094    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.9141   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -2.2026    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.5527    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.5516   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -1.2120    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -1.9394   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.9382    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
13
6
10
7
14
9
12
8
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.38
10 0.78
11 0.28
13 0.15
14 0.15
2 -0.43
3 -0.57
4 -0.47
5 -0.23
6 0.5
7 -0.04
8 -0.04
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000796000000001

> <PUBCHEM_MMFF94_ENERGY>
36.5098

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337112370942299989
108231 29 18272367577137890504
11806522 49 18409448089914206686
12032990 46 18341335487867841182
12897270 3 18408601448654329957
14251717 144 18339639053142863743
14325111 11 18410574006689773025
15757776 16 18187640293243586059
16945 1 18410855451712417446
19021347 11 18335981965467629554
20201158 50 18334857208275074411
20645477 70 18411694405350372679
20871998 22 18200604574706581902
21501925 9 18409438181545915856
22959321 4 18410012169280555011
23552423 10 18263649476242271837
2748010 2 18121788493135556098
2871803 45 18335413587086794951
5084963 1 18201720639301619496
581208 293 18339637953240579417
8809292 202 18187652422463481675

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
5.88
2.15
0.59
3.18
0.3
0
1.9
0
-0.19
0
-0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.898

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
29327
  -OEChem-09031415243D

 33 33  0     1  0  0  0  0  0999 V2000
    2.1513   -1.2754    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.4014    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2699   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.1423   -1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.6487   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.1403    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    0.6576   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.1558   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.2669    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5635   -1.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.3201    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281    0.0479    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3910    1.1471    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9488   -0.1539   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898   -1.1839   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3736   -0.4314    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -0.4651    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -0.8554    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.6110   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.0715    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.1523    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1043   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.0968    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.5409    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.3633   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    0.6294   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.1786    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    3.0689    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.2208   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -2.3448   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.4381    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -1.5171    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.0553    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29327

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
21
20
16
11
19
15
9
25
2
23
27
3
4
22
5
18
8
26
7
6
14
17
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000728F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1015

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202289112625155386
11471102 20 18411417323908635308
11796584 16 17313101913244484154
12236239 1 17060617798319820183
12403259 415 18040154033072077469
124424 183 18334295357458513643
12500047 106 17603866710689541307
13134695 92 18272652380509066288
13760787 5 18131071554013401017
13862211 1 18272646801858173742
14251717 144 18202562886456459591
14573314 32 17749106686075028998
14993402 34 17917712422165489798
15048467 5 17022906748668634294
15219456 202 18260827137515873037
16945 1 18343033176934161570
17862501 102 16558747893101085966
18175812 5 18260551159875696846
18186145 218 18187082841296449785
18222031 100 18131063797592777278
19026448 4 17967816088848286161
192875 21 17847061090540901633
200 152 17917989464946973425
20645477 70 18412832403800071754
21065201 7 17385439959977258499
21639500 275 18130220592317306433
22892500 29 18334005099299965668
23402539 116 18059574650950053283
23402655 69 18413385441174734909
23557571 272 17676492739860172327
23559900 14 18040714758216569834
32948 21 17748822977847063348
465052 167 18341905090715379286
633830 44 17894901970983649231
77492 1 16988851591932261353

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
9.21
1.8
1.11
5.26
0.81
0.16
-1.7
0.97
-1.54
-0.12
1.03
-0.16
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.757

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
28864
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
   -4.1974   -0.0330   -1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.1453   -0.2537 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3011    0.2091   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.1089    1.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.7179    0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.5546   -0.3502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0140   -0.0585   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -1.7971    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.2159   -1.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1840   -1.7350   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -1.0126    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.6929   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.1340    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.5357   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.6946    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.6096   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -1.1461    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.8536   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    1.8515   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    2.4180   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    0.2724   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    0.8527    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.0736    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537   -0.4343    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    2.5450    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.0802   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -2.8596    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.4954    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    0.0566   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.2245   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -2.0562   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.5873   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -4.0550   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -4.0157   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -3.9545    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -1.8745    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.4958    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    2.3311   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.0423    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251    2.2948   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    3.3189   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    1.6916    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.0853   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    0.8725    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.4373    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.2696    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.7001    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410   -0.3236    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.7874    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    3.1838    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.8002    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28864

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
10
7
11
6
5
12
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.27
11 -0.18
12 0.03
14 -0.29
15 -0.15
16 0.27
17 -0.3
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.69
22 0.3
23 0.3
3 -0.73
32 0.15
36 0.15
37 0.37
38 0.15
39 0.27
4 0.03
40 0.15
41 0.15
5 -0.66
6 0.41
7 -0.17
8 0.18
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 donor
1 4 cation
1 4 donor
5 4 11 13 15 17 rings
6 12 13 15 18 19 20 rings
6 2 6 7 9 10 14 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000070C000000001

> <PUBCHEM_MMFF94_ENERGY>
53.232

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16486696857636507721
10670039 82 17774176616483253048
11045977 3 16805599239836041106
11578080 2 17983848167384245680
11595378 159 18130788910953649449
12236239 1 18341889705751680317
12390115 104 17972893728763020100
12596602 18 18335141999061282233
12633257 1 17821734913847176339
12644460 14 18040152916449165316
12788726 201 17982444107577790815
128238 76 18338800151783631287
13140716 1 17969488476805838114
13540713 5 18044082691471909390
13583140 156 17676775391072606329
14251757 17 14836128723507131049
14341114 328 18343869918146676105
14955137 171 18187082798616055346
15183329 4 8070033264303382459
15238133 3 18060414729542385720
15475509 35 15647317612398016952
15475509 8 18269851822294659150
15880784 105 17676491648891078105
1813 80 11386369248699569807
18222031 100 12179845009049780591
19377110 9 18342741823727836131
20739085 24 18189061914823739372
21033650 10 17346331413767196120
221357 26 12175627248402476275
22149856 69 17987541277071939347
23557571 272 15482092990647928903
23559900 14 16626320412354087237
25147074 1 18264199382417244286
341906 21 17561360664706366185
3459 110 17458630080803573579
351380 3 10809345525073409449
38570 142 18043553770570936972
4098825 35 13614250269111547267
4340502 62 17968101945055583763
44062 13 11314324875267474201
465052 167 17676205745391784114
474 4 18412266103782709119
5104073 3 17971175153491720240
59682541 52 11527670718296459601
86090 222 15865204468197990995
960060 61 10231752279940306689

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
12.59
2.73
1.74
12.02
1.16
0.29
-5.84
5.04
-0.97
0.04
0.31
-0.3
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.93

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
28417
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
    5.2669   -0.9766   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.1560    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -1.1220    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.7469    0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8681   -0.3556   -0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7606    1.0790   -0.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1147   -0.2115   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6065    0.0283   -0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0245   -1.6391   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.3721    0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5693   -1.4075   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.8640    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    2.1918    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    1.1355    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.2908    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    0.0045   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    2.5130    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -1.2852   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.2953   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -1.0766    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.3608    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.0017    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.2319    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.8002    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.6498    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.3900    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.4376   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.4932    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -2.0005    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.4447   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.2644   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.3305   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    2.4897    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    2.5192   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    3.1036    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.8967    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.5354   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    1.3219    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.8893   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -0.8217   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    0.2041   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.9374   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.2960    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.8065    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.9841   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.1329   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.5784   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.5339   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    2.2635    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -0.7785   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075   -2.8390   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -2.1582    3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28417

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.48
15 -0.28
17 0.14
18 0.18
2 -0.02
20 -0.2
21 -0.11
22 -0.18
23 0.09
24 0.14
25 -0.18
3 -0.41
49 0.15
50 0.4
51 0.15
52 0.18
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 25 hydrophobe
1 3 acceptor
5 2 3 22 23 24 rings
5 4 5 10 12 14 rings
6 4 5 6 7 9 11 rings
6 6 7 8 13 15 17 rings
6 8 15 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00006F0100000001

> <PUBCHEM_MMFF94_ENERGY>
80.5116

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.855

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18057034710581846010
10366900 7 17894921719528217018
11089746 13 14117516536896919586
11578080 2 17896017953922691885
11796584 16 16298381396760737995
12107183 9 17764878996024088059
12166972 35 17894354384408067916
12236239 1 18113623357116679852
12403259 118 18130783430559425561
12422481 6 17989209200832983183
12553582 1 18272079500722534316
12596602 18 18260822675456212368
12633257 1 18412832408316734707
12788726 201 18410300176697067960
12839892 36 18341886355656610003
13140716 1 18128530651128868402
13224815 77 18412543206408826988
13533116 47 17822005389639755226
13544653 18 18114187458047587225
13583140 156 17896295005361752494
13675066 3 17418092105005036780
13862211 1 18342175596524658807
14178342 30 18055915390385390360
14341114 176 18412269457904065577
14341114 328 18413110558735407851
14787075 74 18409734001423303161
14790565 3 17403740445895434080
14955137 171 17775292676598375800
15196674 1 18342742926859425169
15788980 27 17022619771601407903
15927050 60 17408242928867613885
17349148 13 18186522089891627610
17492 89 18264766567525099202
17857418 61 18187078447175783939
17959699 21 10519991473496437931
1813 80 17894919537653318845
18681886 176 18341619231025030252
19141452 34 17561084739254455951
1979834 28 17561089111124961542
19862831 5 12612754609804663317
200 152 14345793864085318869
20028762 73 17988640865308000511
20261772 1 17917710218710181958
21033648 29 16773791455440453507
21267235 1 18342469139721050807
21421861 104 18336265635262117770
22122407 14 14045752534197745899
22182313 1 17702389454949887381
23402539 116 18272085015940700751
23522609 53 18044689479371109364
23557571 272 18059866021199111028
23559900 14 17984711012759235766
23569914 152 14133503354582717475
239999 70 18272660064806321916
2838139 119 10375871840499033779
3004659 81 18334017185285201860
3411729 13 18056475278175284128
350125 39 18343587352180109652
3680242 22 18408889512068889611
3886686 26 17185861802003820378
392239 28 18412831291503834403
4340502 62 17749382720261690128
465052 167 18409451388528451714
5104073 3 18342172250138636880
6823239 73 17988659458283701660

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
11.78
2.16
1.48
5.49
0.62
0.12
-4.52
-3.7
0.1
-0.48
-1.41
-0.45
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.179

> <PUBCHEM_SHAPE_VOLUME>
267.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
28061
  -OEChem-09031415243D

 24 24  0     1  0  0  0  0  0999 V2000
   -4.0761    0.3392   -0.7768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.5946    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    2.0133    0.1772 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8098    2.3165   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.4378   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -2.0852    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    1.5480   -0.0733 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8699    0.2415   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.5895    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412   -1.7800   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    0.1645   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    1.3016    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.8774    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -2.7391   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    1.0823   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4661   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.2445    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.2570   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    1.4883    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.8264    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -2.7085    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -2.5884   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -3.7590   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.8380    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
28061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
9
12
5
11
2
7
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.01
11 -0.07
12 0.29
13 0.08
14 0.18
2 -0.68
20 0.15
24 0.4
3 -0.52
4 -0.52
5 0.05
6 -0.57
7 0.96
8 0.26
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
3 5 6 10 cation
5 5 6 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00006D9D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4471

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18267304222775597554
13380535 76 18337104665454531371
14251717 144 18339353081255915749
14993402 34 18341334383845046406
15490181 7 18194697079250737582
15775835 57 18059575823328795625
16945 1 18267314144144698715
17990270 104 18194124014602049875
193761 8 18267303308227313838
20201158 50 18190182278512299955
20510252 161 17477766144630154880
20511035 2 18115041769517862815
20645477 70 18338229367872516247
21130352 189 18263083210531828528
21524375 3 18272367637220212868
21639500 275 18338504284033538117
23598291 2 17987802878649246037
2748010 2 18337123344256752175
3060560 45 18271242695017263759
5084963 1 17917709050516104379
528862 383 18408880737334476936
81228 2 17188143820974660922

> <PUBCHEM_SHAPE_MULTIPOLES>
257.43
4.9
2.63
0.84
4.17
0.4
0.11
-1.5
-0.19
-1.66
-0.22
0.49
0.07
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.502

> <PUBCHEM_SHAPE_VOLUME>
153.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
27648
  -OEChem-09031415243D

 33 33  0     1  0  0  0  0  0999 V2000
    1.2188   -1.9928    2.3561 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2572   -2.5702 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    2.0006   -0.2856 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    2.4844    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.7726   -0.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.6361    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.8550   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.2490    1.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.2811    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.6887   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7446   -0.2042   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.0218   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -2.0677   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.2359    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.5526    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.7123   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.0710    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.3358   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -2.4841   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.0153   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.2302    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.1029    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.5659   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.7703   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.5285   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.6937   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    2.0724   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -2.6258   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.7752   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.4506   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -0.9336    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.2068    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    2.8308    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27648

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
25
4
30
26
15
29
28
6
32
19
23
5
9
17
31
22
16
14
3
13
27
7
20
18
12
10
24
1
11
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.06
11 0.12
13 0.57
14 0.66
15 0.08
16 0.08
17 0.1
18 -0.15
19 0.06
2 -0.08
20 0.08
27 0.15
3 -0.08
31 0.4
32 0.4
33 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.48
8 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 12 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 4 6 14 anion
6 11 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00006C0000000002

> <PUBCHEM_MMFF94_ENERGY>
102.5016

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18114750317463758568
11640471 11 18410567396745569721
12173636 292 18059000821760101244
12236239 1 18262231247971106358
12363563 72 11602829012001350529
12500047 106 17917151701679857822
12633257 1 15864366782150997817
12788726 201 17758976091440695446
12892183 10 17894920602673618473
13140716 1 17676487263486642026
13464514 151 16700916906756170610
13583140 156 17603584170740107049
13965767 371 18265894649053580665
14223421 5 17096637708698118296
14251757 17 13398331517059950460
15209294 21 18262796393233499816
15534591 1 18337114587166647458
16945 1 17822567205526273662
18186145 218 13830132801540965013
19784866 170 17240480295458413420
21524375 3 18335991951271471245
21756936 100 17898307232142759996
22149856 69 18054820320840800969
23184049 59 18261108522007990220
23382010 3 12966830326402229125
23419403 2 17616527359402623254
23493267 7 17632021956855687250
23557571 272 17416699118161880172
23558518 356 17685506741837182204
23559900 14 17560533850170458380
23598291 2 18334844048495311882
238 59 12822425932698959309
298252 57 18271535276932187410
6992083 37 18261384585378714351
77492 1 18262509420334250630

> <PUBCHEM_SHAPE_MULTIPOLES>
419.83
7.4
2.88
2.18
2.81
0.84
0.76
-3.99
-4.92
0.94
0.16
-1.96
0.42
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.45

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
27447
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4368    1.2732    1.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.5512   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0834    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.1054   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.5153   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.5056    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.4062   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -2.4041   -0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -0.3003    1.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5855   -1.5645    0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8896   -1.7287   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.3985    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.2463    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.6808    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.6842    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    2.7210    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -0.0604   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4201   -0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4882    0.0052   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.9906   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    0.2892    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    2.3031   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    1.6017    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    2.6088   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -0.4221    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.3698    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.0677   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    3.2506    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    2.3314    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    2.3213   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    3.5337   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    3.1410    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -1.5967   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -2.2996   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -3.3443   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -0.1889   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.7633   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.4683    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.0873   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    1.8409    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.6310   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27447

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
18
15
10
13
16
19
6
14
12
22
5
3
20
8
11
21
23
17
24
2
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.45
10 0.28
11 0.58
12 0.12
13 0.37
14 -0.28
15 0.57
16 0.14
17 0.71
18 0.47
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.37
3 -0.57
34 0.36
35 0.36
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.57
6 -0.39
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 4 5 17 anion
4 6 9 10 11 rings
6 1 6 9 12 13 14 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00006B3700000001

> <PUBCHEM_MMFF94_ENERGY>
68.8121

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.135

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18270407225473517680
10928967 22 11239737265792125508
11370993 70 18335985354470892240
12166972 35 18342454790894776154
12633257 1 16732976592038885816
12788726 201 17561092367106045129
13583140 156 17022624186558906257
13617811 41 18337941398953577493
14251764 38 18336269037008331492
14790565 3 18199479779350321537
14931854 50 18342179985485798740
15196674 1 18340771442302042601
17492 89 18411708694517298626
17959699 21 18410855451591026816
17980427 23 18125421052405777818
18186145 218 17895762789788411571
18335252 114 17759238497268981789
20511986 3 18340189852338451044
20715895 44 18265892458578113425
21033648 144 18259983751635537359
21033648 29 16588025654565941645
21049683 271 17326899981156983007
21095088 737 18342461456204088417
21864079 5 18339086960497339393
22393880 68 18271539675390363228
22749437 52 18409176527833142264
23227448 37 18410296921290808917
23557571 272 17632577128549684146
23559900 14 17915739782505166482
474 4 18113340838373277906
508706 21 17604148116767479436
56633871 153 8646498422716094545
5895379 119 17986116214916559040
6034566 193 17171829138709383604
6328613 192 18042415793622317644
633830 44 18265616490002476019
67856867 119 18339635655818458178
6786 2 13248953924626005931
9709674 26 18270974465914567014
9981440 41 18120094137944799578

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
11.07
3.16
1.3
0.66
0.34
-0.14
4.38
-2.61
1.02
0.15
-0.39
0.08
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.302

> <PUBCHEM_SHAPE_VOLUME>
258.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
27400
  -OEChem-09031415243D

 42 45  0     0  0  0  0  0  0999 V2000
    1.9152   -3.6884    0.2670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5966    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.0603   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.0037   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.4647   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.2193   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -0.7650    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.6088    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9586   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.5860   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.1172    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    0.0965    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.2335    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.0014    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.7848    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.6769   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.9163   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    2.2353    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -3.8686   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    3.0213   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    3.1822   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -0.9977   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -2.0201   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    2.2612   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.6920   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -1.4970    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.9463    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.6115    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    1.5385    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.0353    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.4778    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.0663    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.8485    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    0.0629    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    1.7809    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816    0.6706    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.6135   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.8009   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    2.3732    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -4.8299   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.7510   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    4.0407   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.05
11 -0.14
12 0.14
13 0.18
14 -0.14
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.11
2 -0.81
20 -0.15
21 -0.15
3 -0.28
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
5 0.14
6 0.02
7 0.27
8 0.27
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
5 1 10 14 16 19 rings
6 2 3 4 5 7 8 rings
6 9 11 17 18 20 21 rings
7 6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00006B0800000001

> <PUBCHEM_MMFF94_ENERGY>
70.8442

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16081919339524486926
12035758 1 17543617643953720225
12553582 1 18122337986930279886
12633257 1 18113607980828000635
12644460 14 18263383433441836497
12788726 201 17038676231711644740
13009979 54 17399195009671323482
13140716 1 18410857702391513563
13681431 1 18049183093246124966
13965767 371 18336256903599340577
14223421 5 18334296457439691665
14790565 3 18411140225852272152
14955137 171 18339368470224145954
15906896 17 17541389367664774338
1601671 61 18339361847310663890
16752209 62 17329970903805081742
16945 1 18127392476242404158
17357779 13 17330813743754813301
19591789 44 18409725167171427966
20157964 124 18409722947127224677
20510252 161 17693098873873917605
20559304 39 18339370643298243005
20600515 1 17174039917274184220
20626108 58 11747209221250561889
20739085 24 18267864987007319098
20775438 99 13442798409863776214
21524375 3 18118124911744005628
21731228 192 18266457787821811801
2255824 54 18411145714150004967
23419403 2 16546601373316264736
23558518 356 16964363539331332556
23559900 14 18337959974549151131
2748010 2 17620155804062409082
3091708 16 8970606958107913895
3380486 145 17835489684025286734
3610482 184 16740044416081627316
458136 41 18339379542433602593
59444896 2 12997695667004829216
6287921 2 18413386540280362555
6438718 38 17191244430769817806
6442390 28 18053685825606690867
6786 2 17183691709362980880
7097593 13 18269834212358967995
7364860 26 18339930324559921629
81228 2 17112972963946993116

> <PUBCHEM_SHAPE_MULTIPOLES>
431.04
5.75
4.61
1.38
8.88
2.2
0.22
-2.38
2.63
-4.67
-1.39
-0.44
-0.18
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.147

> <PUBCHEM_SHAPE_VOLUME>
237.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26934
  -OEChem-09031415243D

 24 24  0     1  0  0  0  0  0999 V2000
    1.4631   -0.7792   -1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.6147    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.3433   -0.6681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0500    0.4124    0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3482    0.1874   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.8631    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.0839   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.3193   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2278    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.1752    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.0983    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2391   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.2612    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -0.8120    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.9946    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.7599    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.9821   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.3144   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.4567   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.1551   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -0.7225   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.2192    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.0547    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -0.2103    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26934

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.4
22 0.15
23 0.15
24 0.15
3 0.42
4 0.27
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000693600000003

> <PUBCHEM_MMFF94_ENERGY>
23.7938

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272651285587233041
11031198 65 16702308948786013588
12897270 3 9583511049030912328
12932764 1 17967534545088938148
13839132 238 18129948858020467805
15076042 46 18264478486450278768
15219456 202 17989214711265455078
15775835 57 18261111842065397513
16945 1 18131069359401085861
20201158 50 17917713500075719309
20645464 45 18131072614796333743
20653085 51 13686295811545134555
20871998 184 18129102393223619559
21040471 1 18193566575365885045
22445834 79 17967806111570738098
23235685 24 17775564238822151000
23402539 116 18271512166098081805
23552423 10 17896888866078868837
2748010 2 18122358886841931343
3248919 1 18059571356478177873
369184 2 18260821596955222817
5084963 1 18058746705682802965
75552 356 18335982064161660915

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.63
1.33
1.04
0.89
0.03
0.09
-0.26
-0.93
-0.51
-0.09
0.6
0.22
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.886

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26879
  -OEChem-09031415243D

 26 28  0     1  0  0  0  0  0999 V2000
   -3.3517    1.4325   -0.3950 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.7198    0.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    0.7336   -1.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -1.3466    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -0.5086   -0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1691   -0.8449    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.4512   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.0894    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.1825   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    0.9875    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.0510   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    1.2887    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.7497   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    0.4202    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -2.4066    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.2406    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.0685   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.5178    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -1.8759    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.4424   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.4957    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.6745    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.9665   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    2.1981    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.4263   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    0.6543    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.37
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.79
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.7
4 0.37
5 0.39
6 0.37
7 0.64
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 2 3 7 cation
5 1 2 6 7 8 rings
5 2 3 4 5 7 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000068FF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1734

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258441350199332
11132069 177 18113620075624502557
11471102 20 18131630071840004852
12119455 92 18060134323769620303
12251169 10 18334858358888186941
124424 183 18412540977294244622
12500047 106 18113613444121170447
12932764 1 18341894099556166590
13296908 3 18334012795860267318
13581323 91 17603584131863640990
13675066 3 18409451383811192379
13705890 14 8430315736333158526
13922767 16 18202561757143791760
14943859 89 16056880242924395839
15219456 202 18412825776522920934
15309172 13 17989488519514760246
15653759 3 18260548922134438576
16945 1 18335422425559550655
17844478 74 18408040706287900484
18175812 5 18409731768019216879
18186145 218 17775570831628475454
19049666 15 18193556662238442062
19107657 47 17917991654942477121
19422 9 16443070495198452626
200 152 17704063011074785367
20279233 1 18410011030903238047
20361792 2 15357693127936336967
20528008 55 18411416224228150559
20645464 45 18411700989207864791
20645477 70 17988076678108000958
20715346 28 18409730664049039463
21065199 12 18409167722701357610
21501502 16 18198336467181525062
22485316 2 12396301473716496297
22854114 59 18343303677847359955
23402539 116 18335133216291056983
23559900 14 18115028489837770950
351380 180 18342735204851079457
42 15 17968094201060880386
449060 50 18412263977742333524
474 4 16414048967762146592
53812653 166 18335419028261544242
69090 78 18272085019972196671
74978 22 15984810601656053480
77492 1 15841549656615768294
90316 7 16877937201065992837

> <PUBCHEM_SHAPE_MULTIPOLES>
282
7.86
1.39
0.98
0.25
0.13
-0.02
0.96
-1.6
0.03
-0.07
0.18
0.03
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.445

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26757
  -OEChem-09031415243D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.0759   -0.1101   -0.2416 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7117    0.1461    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2983   -0.4049   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.6500    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2250   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    0.3942    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.5396   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9294   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.2176    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.0957   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -1.0512    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    0.1054    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    0.1944    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0331   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -0.3558    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.0670   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.4802   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    2.0142    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.2293   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.9171    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.0814    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.4755    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.8806   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.8002   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -2.1492    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.7038   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -2.1206    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    1.9955   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8219    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    0.2348    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388   -0.1105   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  3  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
10
9
16
6
22
19
14
23
15
18
26
17
1
21
7
27
8
24
4
12
3
20
2
28
11
25
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.15
11 -0.15
12 -0.15
13 -0.2
14 -0.18
2 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.18
5 -0.14
6 0.47
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 14 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000068850000000D

> <PUBCHEM_MMFF94_ENERGY>
38.0299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059858376120400774
11401426 45 18202561766224343197
11471102 20 18259987076119448596
12236239 1 18411136943979708678
12251169 10 18410292506111953342
12815109 37 18412260636183742401
13675066 3 17676210177950695997
13760787 19 18336549416625580158
14123238 8 18186802482852856933
15242433 33 18409731776445744375
15375462 189 18408320003526216730
17834072 33 18339078293659517719
17834076 25 18413389843104535686
18186145 218 17676482865192496270
19050596 39 18409726287862571050
200 152 18334853900749108869
20279233 1 16660651747280510267
20559304 39 18412266099877995480
20645477 70 18114460072064083394
21267235 1 18409738326629599314
22485316 2 18186521020819239419
23048698 100 18334861606010056912
23402539 116 18201430364438131349
23557571 272 17489597722773676472
23559900 14 18408325492963951778
26918003 58 17821729442064031312
300161 21 18410567418251963732
42 15 17821449045234907335
5374978 207 18412822478062040280
537710 114 18343304772942987009
69090 78 18113054947954201571

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
10.07
1.35
0.86
7.15
0
-0.01
-0.1
0.88
-0.48
0.03
-0.19
0.01
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.553

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26596
  -OEChem-09031415243D

 35 36  0     0  0  0  0  0  0999 V2000
    5.4494    1.0235   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -0.9825   -0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.0886    0.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.8918   -0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8243    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -0.1930    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.3437   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.4282    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.3298    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6179   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.6066    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -0.9017    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -1.6747    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -1.9300   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.3153    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926    1.1873   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.1693   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    0.4957   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.1248    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    0.5115    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -0.3771   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    1.2688   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -0.3095    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    1.3264    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.5798    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.4679   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -2.9016   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.0484    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    0.4901   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    2.1340   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    1.3741   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    1.7880    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -0.3587    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    1.2797   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.2087   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26596

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
13
24
8
6
12
15
9
11
20
7
21
5
4
19
3
18
23
2
22
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
11 -0.15
12 0.23
13 -0.15
14 -0.15
15 0.25
17 0.78
18 0.28
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.27
3 0.03
32 0.37
4 -0.57
5 -0.49
6 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 donor
1 5 donor
5 3 4 9 12 15 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000067E400000001

> <PUBCHEM_MMFF94_ENERGY>
26.2535

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18339081600230298362
106641 1 11963400643590943125
11315181 36 17846505876250705344
11401426 45 18273497892075947314
117890 112 17385723578148034613
12011746 2 18343584040306409993
12236239 1 17895194437277575042
12670543 26 18201157663836857229
13257819 101 17822279147029571095
13533116 47 17703510987407934198
1420 363 9367348141178940584
14350574 20 11383831571477816859
14729087 3 17894344475939809589
14911166 2 18202282515708278689
15048467 5 16660362580196869709
15099037 51 18413108376902421377
15527383 91 11891338647290612599
17834072 8 18343022198459637476
17834076 25 15936410048050879865
187816 3 17632297878318391163
200 152 16702305650419786011
20281389 69 17385438800489426453
21029758 11 17917714612377628857
21150785 3 15985383408612419984
21521239 73 17489583438007706783
21637258 2 13686289163468717973
2215653 11 17918000473058910070
22224240 67 13406795540886631441
23035841 295 10735877270406904053
23402539 116 18131068259578156957
23402655 69 18200869592280899285
23559900 14 17917426592361194144
2838139 119 17967526883553253805
293599 30 18335420170997099659
300161 21 18412824716214664018
3009799 131 18273493472554846657
3014965 18 18261670355354914850
335352 9 18413390955859924076
34934 24 18410008844891822778
3545911 37 18412830204518321018
3759504 43 18041000678432275771
4072396 5 18340194216209872874
57003041 33 18413107243326655729
59755656 215 18340492179634416214
59755656 520 18113330934353481131

> <PUBCHEM_SHAPE_MULTIPOLES>
343.75
15.58
1.42
0.86
1.96
0.53
0.05
-7.31
5.15
-0.47
0.16
-0.77
-0.12
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.18

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26533
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
    1.7351    0.7442    1.3813 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.6696    2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.8055    0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.4688   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1750   -0.6009   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6429   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.9604   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.0854    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    1.1198    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.5422   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -2.2352   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.3590   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -3.5939   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    2.1624   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.9283    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -1.4585   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.7722   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.4580   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    1.5188   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.1492   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.8746   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.2204    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.0181    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.7909    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.3467   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.5488   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.3792   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -3.5719    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -4.3550   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -3.9076   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    2.8703   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    2.3946    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
6
3
17
15
5
4
18
13
2
19
11
10
16
12
9
20
14
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.08
10 -0.14
11 0.27
12 -0.15
14 -0.15
15 -0.11
2 -0.57
24 0.36
27 0.15
3 -0.9
31 0.15
32 0.15
4 0.51
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
5 1 10 12 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000067A500000001

> <PUBCHEM_MMFF94_ENERGY>
20.6333

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411976962215340382
12423570 1 11611180988425547969
12716301 132 16444198508387674797
13024252 1 15432539173693430557
13132413 78 17695361273830796504
13299463 15 13542189436684530721
14181834 199 17843946070851313991
14817 1 10173714927919364931
15490181 8 18336815472474467215
15775835 57 17989208165693598033
15852999 172 18187916313775107665
15906896 17 17753598345756698179
16945 1 18196354953601205925
19765921 60 17775279525503415881
20511035 2 17750216153790600348
21296965 12 18114454681990630405
21524375 3 18042947934651522861
21947302 44 18114454561789581261
23419403 2 17682439933181534962
23526113 38 17825393976907231403
23557571 272 17046828002652418140
2748010 2 18263373627851969740
305870 269 18342451534745225340
3250762 1 18261691297857933003
68419 9 16988849328379202635
7364860 26 18271235011241292247
81228 2 17334786769182363586

> <PUBCHEM_SHAPE_MULTIPOLES>
301.69
3.72
3
1.62
0.81
3.1
0.35
-2.1
-0.11
-2.94
-0.55
0.6
-0.18
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.919

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26098
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.0741   -2.7756   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.6456   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.4754   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    0.5384   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    2.1129    0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.7934    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -1.4033   -1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7791   -2.3058   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.6822   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.0503   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.1996   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.8258    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.1397    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    1.1119    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.1568   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.0226    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.4464    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -0.8105    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    0.4892    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.6198   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    3.1751    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -1.8371    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.5276   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -2.0772   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -3.3527   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.3996    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -1.1012    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -2.1783   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -4.0796    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -2.7714    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -2.8885    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.4597    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259    0.7711    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    4.5506   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    3.1079   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    3.8708   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    4.0034    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    3.4899    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.3377    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -1.9290   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -2.8137    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -1.5744    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
11 0.12
12 0.56
14 0.18
15 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 0.37
21 0.37
22 0.14
28 0.15
3 -0.18
32 0.15
33 0.15
4 -0.12
5 -0.63
6 -0.79
7 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 7 anion
5 3 4 7 9 10 rings
6 11 14 15 17 18 19 rings
6 3 4 5 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000065F200000001

> <PUBCHEM_MMFF94_ENERGY>
66.8161

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17904759230603471085
10967382 1 18126855017252408461
1100329 8 18196090173647794934
11578080 2 17604695677979537076
12553582 1 18196664986200511679
12633257 1 18267030449271178843
12788726 201 17830186705406505706
13083527 12 18269535261113045295
13140716 1 17980193411712182946
14022347 108 17762652515079684695
14081887 123 17692239743028947306
14178342 30 17985832527936979179
14787075 74 18113901537948887938
14790565 3 18268726067810854708
15475509 35 17532397338841237419
16945 1 18341898553373663214
17780758 139 17322930271797619994
19591789 44 18053957413162439437
20600515 1 18055067657956004424
20645476 183 17397270906750525436
20645477 70 18340490079711802527
21033648 29 16987705793315966323
21421861 104 18118419353358377851
21524375 3 18053951928505312388
21650355 55 17976809896342328826
2255824 54 18337118980681093700
2334 1 18341619165856553460
23366157 5 18260835937914607021
23419403 2 17972004042781434892
23557571 272 17698161746973409582
23558518 356 17618216652140033166
23559900 14 18273219673064339679
25265897 201 10875727646131385218
2748010 2 18198624341485303772
33824 294 18197219367836615143
350125 39 18270130126958153597
3759504 43 17396143898773547908
3886686 26 16173392934536092515
43471831 8 18123748922679019713
4409770 3 17467340132724971589
484985 159 16162688171222490346
5104073 3 18341342167196037083
58807428 26 17980180209125484616
5902787 121 18338239254333603275
5939293 188 18271530805649582181
7364860 26 18272657882335532141
81228 2 17549273527255332329
90316 7 17976537217426887888
9841814 1 18410019818770550011
9999458 23 18189901009614872660

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
6.77
4.25
1.27
6.77
2.19
-0.43
-3.88
-1.67
-3.89
-0.73
-1.32
-0.47
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.173

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26070
  -OEChem-09031415243D

 21 22  0     1  0  0  0  0  0999 V2000
    3.5193    0.8667   -0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -0.1163    0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2806    0.1425   -0.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0852   -1.2502    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -0.0254    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    1.2207    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -1.1866    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.3056   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.1015   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.1445   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.1893    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.3418   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.6834    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -1.9613   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.5887   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.6322    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.1314    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -2.1724    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    2.2757   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.0057   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    0.2106   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26070

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.88
10 -0.15
11 0.1
12 0.1
13 0.1
14 0.1
15 0.36
16 0.36
17 0.15
18 0.15
19 0.15
2 -0.07
20 0.15
21 0.15
3 0.06
4 -0.2
5 -0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000065D600000001

> <PUBCHEM_MMFF94_ENERGY>
25.5056

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412828014301082924
12932764 1 17489297598916772867
13024252 1 17676490562069062531
14325111 11 18410012091765272393
14390081 3 18409167714269834168
15310529 11 18343300357684808822
15775835 57 18261679177090808964
16945 1 18341886416001812827
20201158 50 18202281402958464006
20653085 51 18192441779023011913
20871998 184 18201443635565614991
21040471 1 18196363724219745625
21293036 1 18408595981429890245
23552423 10 18263360296068170275
29004967 10 15913321377551398563
3248919 1 17916863517442056106
369184 2 9079108951828047519
5084963 1 18268424629455945171
528716 315 18338244854722790740
6333449 129 18341610446930595417
7364860 26 18341046299293559626

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.73
1.43
0.7
1.86
0.03
-0.01
-0.6
0.71
-0.31
0
0.07
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.754

> <PUBCHEM_SHAPE_VOLUME>
114.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
25295
  -OEChem-09031415243D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.7558    0.7334   -1.2834 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.1547    0.5896 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4787    2.4152   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -2.1700    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.3154    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.2595    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.3526    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.1421    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.4483    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    2.4575   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    2.3740    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.6884    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.7049    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.3126   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.7770   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.6164   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.5929   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.6246   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -3.4000    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.6619   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.3793   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    2.2356    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.2680    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.3330    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    1.2667    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.4445    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.7819   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    1.4977   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    3.2087   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    3.2701   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    1.4937   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    2.3642    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    2.5932    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.6769    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -0.5053   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    2.7506   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -1.5228   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.7586   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -4.1992    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -4.6686   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25295

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
94
37
50
85
69
58
97
39
89
51
71
42
35
60
30
68
25
92
70
12
93
95
46
40
80
76
65
43
103
36
67
27
87
83
28
98
56
63
100
101
107
3
66
78
108
102
74
73
38
82
32
99
86
15
52
90
33
10
49
61
19
81
59
53
47
88
8
16
54
24
55
84
21
26
44
48
96
29
14
106
18
79
105
34
9
11
6
23
77
75
41
5
62
104
20
22
45
72
91
2
64
17
31
4
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.27
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.16
2 -0.84
20 -0.15
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
5 0.37
6 0.27
7 0.51
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 4 acceptor
6 4 8 14 17 19 20 rings
6 9 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000062CF00000001

> <PUBCHEM_MMFF94_ENERGY>
65.3521

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18118979211405214940
10764073 3 15723847937959044512
10871710 139 16099968235206736196
11370993 70 18339080500966882684
121448 382 18128538369253625628
12553582 1 17691985764396104651
12730499 353 18409456894871346905
12788726 201 17324087417601374970
13052359 8 18052255386796308706
13083527 12 18194667186468391754
13257819 101 17604410981661296732
13257819 37 18120390996998297188
133893 2 18197236770901648386
13681431 1 18054796083216274202
13968360 50 18339068363331178022
14178000 22 18267581506333654384
15163728 17 18042424541267867716
15502722 9 18412830157252451693
15842332 3 17702396043920193441
16752209 62 17909263925553289338
167882 2 18410018724054614014
20197701 30 18341045328562008592
20554085 129 17987214768487417520
20567600 347 18411419552732995814
20600515 1 17333068846640702064
20645477 70 18342171121253047911
20671657 53 17908422459380980979
21033648 29 13624350456187239869
21054139 6 18057589053219943557
21344244 246 18202289070208687830
21452121 199 17985255279604640091
21521239 73 17846784014027329812
21524375 3 18337955717967750080
22182313 1 18041862657030318515
2255824 54 18268150864056735755
22907989 373 17545908360550003092
23114952 82 18337110055918316213
23366157 5 18189338978584037826
23557571 272 17313968384404789107
23559900 14 18269546140133253091
23598288 3 17538573501659741176
23598291 2 17986402092066202721
25147074 1 17774167777898942225
26353 1 17691146841492613438
266924 1 17774454762923191265
298252 57 18263643038455703848
3060560 45 18341890839855629076
312423 11 18058734585781050401
4017518 198 18202004357385857086
4280585 95 17910398277792779646
4409770 3 17904762537275316330
474229 33 18194404626295699907
5262128 65 17842854225988412271
53777708 50 18128255593487783289
58051976 378 18411415107505109089
6025842 7 18412255117504123599
6138700 20 18340215068993506574
633830 44 17558861530901306096
7364860 26 18341331080809233514
81228 2 17118596420604795402
81539 233 18410011052525598638
9709674 26 18339078177806300539
9981440 41 18334574697831113243

> <PUBCHEM_SHAPE_MULTIPOLES>
398.52
8.9
4.01
1.32
8.07
2.93
-0.21
-7.09
-3.1
-5.79
-0.67
-0.12
0.14
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.858

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24733
  -OEChem-09031415243D

 62 65  0     1  0  0  0  0  0999 V2000
   -0.7048   -2.1174   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -1.3326    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    1.5643   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -0.5834   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -2.4707    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    1.3135   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0946    1.5856    0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6795   -0.1744    0.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1943    0.6836   -0.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1171   -0.5239   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1105    0.4922    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3415    2.2790    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.2594    0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6813    2.9889    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.7690    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    1.9504   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.1075   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    2.7837    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.9465    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    0.1984   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    0.8236   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.4521   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -2.2698   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792   -1.2223    0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7467    0.8891   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.3525    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -1.6857    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -1.8039   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.4866   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    1.3725    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.3087    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.3809    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    3.3091    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    2.2474    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.9306    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    3.6788    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    3.4128   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -0.9485    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -1.4584   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.6215    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    2.1572   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    3.3240   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    3.2049    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.0481    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -2.7193   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    0.9145    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    0.3497   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.8436   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.1659   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.5392   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.5157   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.2136   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -0.6183   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -2.3657   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.2487    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -1.4377   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -1.2085    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -0.1999    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6158   -0.6769    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540   -0.9195   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -1.9200   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828   -2.6857   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24733

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
10
2
11
3
17
13
16
7
15
8
9
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
13 0.06
15 0.06
17 0.45
2 -0.68
24 0.28
25 0.45
26 0.34
27 0.66
28 0.06
3 -0.57
4 -0.43
5 -0.57
59 0.4
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
5 7 9 13 14 18 rings
6 10 11 19 20 23 24 rings
6 6 7 8 9 15 17 rings
6 6 8 10 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000609D00000001

> <PUBCHEM_MMFF94_ENERGY>
83.1783

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18271795796663312544
10366900 7 13551465990792443717
10622 236 17341512400453537887
10939801 23 18341888633159771730
11456790 92 17988656207463100603
11524674 6 16845569816158595167
11578080 2 13038358986479839171
12107183 9 18269562650056539873
12166972 35 18040720281349580956
12236239 1 18186804681586351988
12403259 226 18340198700103391297
12422481 6 17561088003113011759
12760667 363 18413668019720585699
13009979 54 18260275148082160357
13073987 5 18412543236774661824
13140716 1 18054788657249350899
13288520 33 18411136913788525397
13533116 47 18336828688690165256
13685833 64 18410012139685314938
13782708 43 17967528008217610355
13862211 1 18343017822215088479
14251764 18 18343303682574856884
14341114 176 18335703892231273625
14347332 77 18408602548108052516
14420673 8 18411420591946568755
14955137 171 18412824698480926576
15042514 8 18340768148252348912
15183329 4 18412263926455862246
15196674 1 18269272533858576737
16120349 21 18272097054100924818
16728300 4 18265321816486328422
17492 89 18195804291676104779
1813 80 17676198070870860324
19591789 44 18412260666058524832
1979834 28 17275112721521498510
20028762 73 18059854021224763927
21130935 74 18201719612646674083
21150785 3 16153432753201723054
21267235 1 18410579478741806874
21279426 13 18336256881981481748
21365058 113 17312828203257194196
21682296 61 18413674599447186731
22223350 30 17558537256422698555
23402539 116 18131061615496157572
23522609 53 18123504732245762889
23559900 14 18339353179734819105
3004659 81 18260547819182301264
335352 9 18412259506892446773
3383291 50 18408600375129687458
350125 39 18412266168255009601
3680242 22 18342746259716818521
46194498 28 16950843717165225780
465052 167 18342741832096185692
5104073 3 18059297664182759417
54039377 194 18410297983018584950
559249 180 18339638936661645553
59755656 215 18410292480194943903
6081469 158 18187356654584267719
6138700 20 18411138000605317786
636775 8 18270127817146749422
9981440 41 17256237671522055520
999808 66 18187375328395416419

> <PUBCHEM_SHAPE_MULTIPOLES>
546.88
15.65
2.99
1.11
15.23
0.72
-0.25
-12.56
2.53
1
0.43
-0.38
-0.19
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.937

> <PUBCHEM_SHAPE_VOLUME>
303.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24360
  -OEChem-09031415243D

 42 46  0     1  0  0  0  0  0999 V2000
   -4.8249   -0.7324    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2270    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -3.4119   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.2946    1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.6835   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.0210    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    1.1371    0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1663    0.1245    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.3262   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.1872   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4701   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.5804    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4046   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.1463    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.2121   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.6800   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.6656   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    0.5819    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -1.4924   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    2.7230   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.3008   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9414    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.3245    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.1079    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.8617    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    2.0773    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -3.0473   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -3.1327    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.6424    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.8744   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.1547   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.8894   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -2.5822    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.4613   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    2.2874   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    3.5259   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.1878   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.8668    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.2687   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    3.0743    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    0.8369    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    3.0061    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 0.44
12 -0.15
13 -0.14
14 0.34
15 0.62
17 0.42
18 0.66
19 -0.15
2 -0.68
22 0.31
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.15
3 -0.57
34 0.15
38 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.47
6 -0.62
7 0.48
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 5 9 11 13 14 rings
6 1 7 8 10 17 18 rings
6 21 22 23 24 25 26 rings
6 5 8 9 10 12 15 rings
6 6 13 14 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00005F2800000001

> <PUBCHEM_MMFF94_ENERGY>
76.843

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.072

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113903762056060481
10411042 1 17619066574228572519
11595378 159 17095792248881600820
12107183 9 17906453221444656226
12236239 1 17989489619437610474
12390115 104 18272386260213985921
12403259 118 17313392201404252877
12403259 415 18334580088009924333
12422481 6 17530961346216070092
12788726 201 17059785403234571032
13140716 1 17905335378954820491
13583140 156 16732971033907930813
13785724 45 17978507534708903226
14790565 3 18412269436624602896
15042514 8 18120659290874201283
15196674 1 18411700997961433482
18608769 82 18339644567918035659
20645477 56 18410294726383152971
21033648 29 18337378392358453552
21236236 1 18341893043221090879
21267235 1 18339088176347916038
21279426 13 18341616984746552582
21315764 268 18337104678693315924
21421861 104 17968928696744348106
21709351 56 18411414029737382516
21859007 373 17606105187598940988
23227448 37 18411981398858690958
23559900 14 18201440217178049942
2838139 119 18410283705919357260
335352 9 18412265017973641630
350125 39 18339081604530572793
3545911 37 18412547621872512584
3680242 22 18336543829416518970
4073 2 18115311219630688986
4214541 1 18411418444836999344
5104073 3 18408601487657397442
59755656 215 18341901771132414550
633830 44 17916030045084724141
7808743 9 18411134779300451922
9981440 41 18335420196598748690

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
13.91
3
0.84
9.25
0.61
0.08
-8.33
-0.73
-1.56
0.44
-0.99
-0.42
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.828

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24066
  -OEChem-09031415243D

 28 29  0     1  0  0  0  0  0999 V2000
    1.6938   -0.0724    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.2717    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3653    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -0.3975    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.4961    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.4226   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0051    0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4305   -1.4064   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -1.2949   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.1025    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1379    1.2235   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.9665   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1501    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.6138   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.7920   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.8758    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.7079   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -2.4071   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -2.1970   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.1867   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.2214    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.4249   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.2324   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5270   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.6779   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    3.1025   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.4205   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    0.9011   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
8
10
4
9
2
3
5
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 -0.04
13 0.84
14 -0.14
15 0.49
2 -0.68
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
3 -0.57
4 -0.47
5 -0.66
6 -0.85
7 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 10 rings
6 4 5 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00005E0200000001

> <PUBCHEM_MMFF94_ENERGY>
39.832

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411136939542465932
107287 299 17846224388162421086
11031198 65 17775564221636786134
11132069 177 18409162242439489536
12932764 1 17458338607132330910
13380535 21 18340216266207596600
13380535 76 18412540981404894462
13764800 53 18114756974779157627
13897977 150 18340485659436425004
14250199 8 18271528597957387740
14648413 74 18412548687019133738
15219456 202 18341618122190192622
15775835 57 17822577101120335044
16945 1 18338519616681656234
18175812 5 18411702088592924654
18186145 218 18267584598546544733
19973954 147 18411986840814220252
20201158 50 18129664088788017014
20510252 161 18412268341745435881
20525323 117 18337665442159873190
20528008 55 18409164394370877805
20871998 184 18269843167350378095
21486144 27 18410008814752848077
21501502 16 18411976983600707206
22802520 49 18341065020591720734
23402539 116 18339630140605507966
23557571 272 18266473163910239486
23559900 14 18341328882213674510
2748010 2 18338244859044372014
6333449 129 18409167710075087159
633830 44 18197775510462304845
69090 78 18411695453063696023
7364860 26 18191864527018847250
8030462 33 16917074325919772762
93112 12 18412268298463531230
9709674 26 18413393124412668431

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
6.18
2.15
0.8
1.38
0.11
0.05
2.36
0.52
-0.28
-0.04
-0.33
-0.1
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.36

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23897
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.7218    0.0494   -0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.0572    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -0.1413    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.8472   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.0789   -0.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5766    1.3480    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.8572    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    2.1697   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.0228    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.3518    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.8352    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -0.3720    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.0209   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -0.8434    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.8026    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    0.7598   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -0.0852    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.7337    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    1.0442    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -2.3666   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.0157   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.2799    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.9063    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.9798    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -1.8681    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    3.1013    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    2.4315   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.6261   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -0.9579   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.8624    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -0.9149    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.8259   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    1.7817   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    0.8287   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068   -0.6387    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.9078    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -1.7058    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.3882    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    2.0931   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    0.7827    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.4369   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.4549   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -3.3683   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.7658   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
9
3
10
18
15
2
14
5
25
7
12
21
13
23
6
24
11
8
17
4
22
20
19
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.33
11 0.6
12 -0.18
13 0.27
14 0.27
15 -0.33
16 0.28
17 0.28
18 0.18
19 0.18
2 -0.57
3 -0.81
32 0.27
4 0.03
5 0.06
7 0.27
8 0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 cation
1 4 cation
1 4 donor
5 4 9 10 12 15 rings
6 1 3 13 14 16 17 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00005D5900000001

> <PUBCHEM_MMFF94_ENERGY>
25.9508

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18264220256649301448
11089746 13 17346317145959835024
11471102 20 18410291414973910800
11578080 2 13263837073397685996
12011746 2 18411425025122626844
12236239 1 17632579349026527491
12403259 415 18040436568768508423
12916748 109 16732984215257631205
13134695 92 18131346431910282945
13140716 1 18051127292525220544
13533116 47 17846499201492154170
13675066 3 18187085091606040203
13760787 5 18202001014766702215
14341114 176 18335710433719426219
14573314 32 18040715844584807109
15081414 286 18410862070420999148
15196674 1 18339081492903926497
15788980 27 18410289216399145687
15848702 151 18059298651656069279
16945 1 18339931519288953512
17349148 13 17775573026536124619
17844677 252 17458068170564742005
18186145 218 18040716952696905803
200 152 18131066031028369321
20645477 70 18412262813827405846
21033648 29 18187350057034946269
21033650 10 16009878199796406916
21267235 1 18411426073195003626
21279426 13 18264205812220513629
21285901 2 18261672584732637684
221357 26 18336818724434909493
22182313 1 18262503811318147428
23175994 123 18408045100498438613
23402539 116 18202279246921856668
23402655 69 18341891909011841805
23557571 272 17458059370018497085
23559900 14 18408324389136244770
239999 70 18333453136464003842
2871803 45 18335139748350621594
29717793 49 17917428679609577279
3004659 81 18040997307104078442
335352 9 18410293649290620588
33824 294 18409446986403108314
34934 24 18340199799878094050
3545911 37 18409732897447838074
4072396 5 18262783125857327272
42630746 31 18413107260554043106
4340502 62 16732978743680176384
5104073 3 18339079285264395904
5281201 14 18113056034506990197
542803 24 17418378004019634465
59755656 215 18409451371738725934
633830 44 17967524697087553063
7164475 11 17916311541452232544
7495541 125 16009037223640708173

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
12.07
2.03
0.96
8.63
0.23
-0.16
0.73
-0.99
-2.67
-0.17
0.85
0.15
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.729

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
22530
  -OEChem-09031415243D

 41 44  0     1  0  0  0  0  0999 V2000
    0.0694    0.2433    0.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -2.1608   -0.5918 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.6531    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.0028   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -2.1068    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -0.7023   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -2.6920    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.3723   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.4951    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.0655    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    2.5246   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    2.7163    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -2.8724   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.4392    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.7514   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    3.8434   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.5502    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.7684    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2040   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -2.1146   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -1.1284   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.6028    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.3187    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.4872    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.3273   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -3.7836    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.4684    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.8739    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.7984    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    2.4691   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    2.8138    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -2.5086   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -2.7564   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -3.9419   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    4.6424   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    4.8076    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.5891    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -2.5543    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    0.9711   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.1532   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -1.3985   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
9
5
3
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.05
10 0.4
11 -0.15
12 -0.15
13 0.27
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
3 -0.33
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
41 0.15
5 0.18
6 0.45
7 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
5 1 3 4 8 9 rings
6 14 17 18 19 20 21 rings
6 2 3 4 5 6 7 rings
6 8 9 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000580200000001

> <PUBCHEM_MMFF94_ENERGY>
51.8563

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335415768465866718
10764073 3 16827338620595586131
11578080 2 17560507495275535481
11582403 64 15610094642387243048
11640471 11 17459763510173071156
116883 192 18339350972384866093
12173636 292 18048029679874178252
12553582 1 18336262435474513403
12788726 201 18334856069770890707
13681431 1 18051132789418513113
13690498 29 18126030212060589174
138480 1 15672385020973803677
14022347 108 18261380187722723483
14790565 3 18122910833011149057
14955137 171 18263666064139095059
15210252 30 17968370246950892501
15463212 79 17970351404249242738
15475509 8 18342179960464587303
15664445 248 18193266610270135144
16752209 62 18192138300854906465
17134986 127 17541379033963092524
17357779 13 18270671082130623831
17492 54 17757280645122471364
1813 80 18340492286892742131
19591789 44 18122904231709023737
20645476 183 17902230005529365720
20645477 70 17761197118425576047
20775438 99 17837445861498776677
20871999 31 18410009909995726277
21285901 2 18273216361581550223
21524375 3 17466512204890739536
22182313 1 18122600981121437149
22393880 68 18267878181722170790
22907989 373 18339080389107771124
23352939 185 18270411618813611729
23557571 272 18341879776293811416
23559900 14 17912072864630805082
23566358 2 18119229891281894125
26353 1 18188202234006177069
2748010 2 17686331375515413609
298252 57 17612601025144542680
314173 41 18192992849166042315
352729 6 17689421703527641673
4280585 95 18195235848871033562
458136 41 17261034316752012633
46194498 28 17617064321121262935
532947 4 17690847082692904292
57262259 84 18341900662255404895
6913067 236 18057306487622323770
7164475 11 18336541621471246186
7364860 26 17761487393578863921
81228 2 18410289220351339121
84936 182 8140717589065132463
84936 31 17553197014250470969
9709674 26 18270402668639947334

> <PUBCHEM_SHAPE_MULTIPOLES>
422.21
6.86
4.53
1.11
5.31
3
0.07
-5.35
-3.15
-4.27
-0.64
0.32
-0.24
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.303

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
22297
  -OEChem-09031415243D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.6521    0.8518    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.2672   -0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0038   -1.5193    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.3229    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.5599   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.9609   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.1396   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    2.0492   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.3148   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.2748    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.0025   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -2.3315   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -1.8670    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -2.2717    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.6054    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    0.2274   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.4840   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.6951   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.6178    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.7099   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    2.9049    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.0059   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    2.2640   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.4036   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.2212   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.5274   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    2.2109    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.1501    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    1.3852    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22297

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
60
51
64
7
62
57
11
28
53
68
24
6
59
27
63
17
43
10
32
19
69
54
12
65
72
4
21
9
29
22
40
73
35
70
25
71
16
30
20
47
33
39
14
56
46
2
67
34
52
23
5
18
13
3
61
26
44
55
58
42
36
15
45
41
31
37
8
48
49
66
38
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.9
10 0.14
19 0.36
2 0.27
20 0.15
4 0.14
6 -0.29
7 -0.28
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000571900000001

> <PUBCHEM_MMFF94_ENERGY>
5.11

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16747643200310319258
10149128 111 17967542276235656596
12897270 3 18272647995326007135
12932764 1 18202567267328545018
13764800 53 17968671508994896939
14390081 3 18411414024935856667
15310529 11 14907903815965610906
15775835 57 18337678490297086981
18342897 96 18337676321507199861
18522851 268 17203606003740551764
19973954 147 18339646766687641640
20361792 2 13254795732999164762
20653085 51 18271257040149730322
20828058 34 18261111915148296230
21028194 46 18260259754918922890
22802520 49 18270977815983841478
230 275 18260258659897298450
23552423 10 18194673766422027591
305870 269 18188480260198040674
5084963 1 17895183385852215410
549884 4 18200877262275156808
8030462 33 18408601457070327654

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.85
1.82
1.06
0.73
0.5
-0.09
1.29
-1.64
-0.82
0.37
0.4
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.601

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21743
  -OEChem-09031415243D

 49 52  0     1  0  0  0  0  0999 V2000
   -0.3199   -2.0123   -0.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -0.6506   -0.5090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    1.3385    1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.0311   -0.4248 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0577    2.8540    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -0.6696    1.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -0.3206    1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.1646    0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.6228    0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.5736   -0.9563 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9671   -1.8890   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.2768    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9497   -1.1818    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7222    0.3583    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.9069    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.3263   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.1636   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.0672   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.4211    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.3238    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -1.8695   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.4479   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.1698    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   -0.7240   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.9333   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    0.7262    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -0.3369   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.3089   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914    1.2013   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.8236    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    0.7983   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6009    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -1.5818    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -1.6766   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.3141   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.1714   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.9226   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    2.1502   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.4382   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -2.5681    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.8570   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.9910    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -1.7582   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    1.2158    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.4344   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    2.0934   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893    1.2854   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -2.2521   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -2.3582   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 30  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 30  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
21743

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
32
55
34
2
39
8
85
81
73
54
71
16
65
88
28
84
66
38
74
69
50
68
6
43
87
46
14
49
37
33
21
48
83
72
56
41
67
63
76
53
90
24
64
89
79
45
22
82
77
51
70
30
17
35
59
15
29
57
42
10
26
80
12
13
3
9
58
31
7
44
25
23
62
78
60
4
61
18
11
19
86
27
75
47
36
20
40
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.45
10 -0.21
11 -0.8
12 0.44
13 0.28
14 0.58
15 -0.14
16 -0.28
17 0.37
18 0.63
19 1.05
2 -0.08
20 0.57
21 0.24
22 0.21
23 0.21
24 -0.14
25 -0.15
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.57
30 0.54
31 -0.11
36 0.37
4 -0.9
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.37
5 -0.9
6 -0.57
7 -0.57
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 19 anion
4 8 12 13 14 rings
5 2 24 28 29 31 rings
6 1 8 12 15 16 17 rings
6 10 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000054EF00000001

> <PUBCHEM_MMFF94_ENERGY>
81.921

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.215

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17676201352589637359
10670039 82 17385434420139437861
10674148 151 15574712509077554188
10815517 723 9294702287605563105
10930396 42 18199727255534280808
11135926 11 18130515167409006679
11211813 128 10807933786440027069
11408170 108 17775015531334393862
11724838 91 15123789596270980210
11796584 16 17458631176489810586
12373685 5 16199595650214814367
12857493 111 18341890801048709384
13782708 43 17825684506192324835
13811026 1 18410570699596798524
13914758 101 17894347765647186330
14068700 675 17561363989543907585
14251752 14 17749388178437213595
14279260 333 18336257934559459071
14294032 229 16951397720364802885
14849402 71 10953753204707060991
14856354 85 11530486649189836419
15183329 4 16081082697085669839
15188451 53 18333731300437368410
15475509 8 13839983313846565502
15728490 51 13110958743156555517
16992727 255 18041839498688666573
18335252 98 11383835982767984716
19377110 9 15051735266049449478
19841028 212 17822283528129094826
20105231 36 7997971297382105208
21223535 225 18130230359838276937
21792961 116 18113623378755345843
21814621 53 16805894007900570024
21859007 373 18114731711491956916
22393880 68 18337103588314831203
23559900 14 18199466739613021353
24180151 40 18195524796658271522
24771293 8 17418102031123124168
24893992 56 17821730572685175299
2747138 104 10519991486682422791
2838139 119 17676485073485915727
3009799 131 18341612633353733719
3633792 109 18334574599142356042
38570 142 14851603284980555209
4149490 64 16414624030051304303
4258327 124 12535053292071348538
4325135 7 14548738417220432671
4403749 210 11887673949418236617
474113 269 18336821988626209650
5223283 242 11747210222647906730
5381727 24 13686299068264455910
563151 40 11891338668359923809
59682541 35 12103839077172604439
5969126 39 17203329988284608785
59755656 520 14273738469350364441
6004065 56 17703508895215009497
6009941 240 17168147848950932107
6126387 218 17822004329378541680
6394761 36 17022900146871688710
9689198 14 11169909476707498054

> <PUBCHEM_SHAPE_MULTIPOLES>
596.39
22.34
2.27
1.72
2.95
1.02
0.21
-5.6
-6.89
-0.27
0.26
-1.3
0.16
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.593

> <PUBCHEM_SHAPE_VOLUME>
334.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21700
  -OEChem-09031415243D

 73 76  0     1  0  0  0  0  0999 V2000
    2.4727   -0.0273   -1.7756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.0034   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -2.0654    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    1.2519    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -1.1066    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    2.3770   -0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -1.0260   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -3.3324   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.3474    0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6484    1.4000    0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0731    0.9508    0.8084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4535   -0.3841    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7120    1.1246    0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0900    2.6768    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.9377   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.6200    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3299   -1.4661    0.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9302   -0.8460    0.4491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1026    2.0730    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.0262    2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    1.6292    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    0.3370    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.5639    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.2499    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.2582    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -2.0738   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615    0.2702   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -0.8844    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -2.1415   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    1.6880   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.9714   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.4580   -3.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    2.1739   -3.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -2.3899    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698   -2.4585    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -3.8518   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    1.5772   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.7542    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    3.5740    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    2.6973    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.7603   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -1.7363    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    3.2522   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -2.2833   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    2.9384    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    2.4275   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    0.8538    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.8416    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.2009    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.4341    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    1.5008    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    3.4687    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    2.6632    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    4.2248    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -1.3194    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.2485    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -0.5523    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -2.9708   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -2.7748    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    1.1254   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.1502   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.5148    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841   -3.0515   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.3816   -3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.8206   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    1.8283   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    1.9872   -4.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.2554   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -1.7508   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.1625    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531   -3.8690   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -4.1740   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -4.5826    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 59  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 34  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 24  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21700

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
10
2
5
9
11
4
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
12 0.29
13 0.34
17 0.28
18 0.28
2 -0.43
21 0.14
22 -0.28
23 0.45
26 -0.29
27 -0.14
28 0.34
29 -0.14
3 -0.68
30 0.66
31 0.54
32 0.06
34 0.66
35 0.06
4 -0.57
5 -0.43
58 0.15
59 0.4
6 -0.57
60 0.15
63 0.15
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 33 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 9 10 13 14 16 rings
6 11 12 18 19 21 22 rings
6 18 22 26 27 29 31 rings
6 9 10 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000054C400000001

> <PUBCHEM_MMFF94_ENERGY>
124.8569

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18113887287041580707
11227688 84 18201993292458131455
11497681 19 18269840985127047375
11578080 2 17242736372774604485
117089 54 17986969453147054470
12403259 415 18186805751476489120
12422481 6 16486982794867623335
13224815 77 18263086535322065992
13690498 29 18334013895746792615
13782708 43 18409728482380148595
14040221 97 17975966884773799068
14294032 229 17531800239798543805
14856354 85 18058747835464897731
14955137 171 17489593380408565064
15001296 14 18190172580223523018
15082195 135 16877936144472142646
15198563 99 17749657568267296839
15361156 5 18188789300369867425
15448158 6 18128531768654620831
17349148 13 17203327776397270436
17492 89 18342740676618640442
17980427 23 15430330087345523966
17980427 26 14348304981493324025
18608769 82 18272089448431339738
20028762 73 18201723980744900134
21033648 29 17167864119749796372
21033650 10 17530961350553422909
21267235 1 18272661176580781538
22182313 1 18196627770245984889
22393880 68 18261669290413547770
23559900 14 18342458106762632744
2838139 119 16153718592023280828
437815 12 18341890853420772631
46194498 28 18189048862365619548
497634 4 18341619200490676257
508706 21 17458351831283777464
5104073 3 17917712370916111330
563151 248 14979678831837756607
57527295 17 18041277673615035690
6086070 43 17895464844387593780
7237137 82 18187083936101653639

> <PUBCHEM_SHAPE_MULTIPOLES>
701.65
15.47
3.74
2.28
1.67
0.91
1.83
13.3
6.11
-6.1
-0.2
-1.35
-1.44
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1487.743

> <PUBCHEM_SHAPE_VOLUME>
388.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21138
  -OEChem-09031415243D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.4094    1.4781    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    2.0272    1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.4984   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.5763    0.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9942    0.0572    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -1.9495   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    2.0259   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.5590    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -2.4900   -2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.1997   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.1579    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.0914   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.9848   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -0.6422    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.7084   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.7394   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -1.1333   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6730    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.9180    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.0583    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.1830    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.3543    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -2.2329   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -0.0954   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    3.1187    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.7155   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -3.6435   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.1563   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.4163    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -2.0670   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.5790   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -2.2531   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.7731    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    2.8230   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.4781    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.5359   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.3559   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.3430   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -2.2849    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -2.7209    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21138

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
70
7
88
71
58
32
92
91
43
23
76
69
17
65
55
94
39
102
80
79
33
72
60
48
64
86
82
77
84
95
8
62
41
101
2
24
53
89
44
49
13
42
5
19
75
25
81
85
9
20
35
83
27
96
38
47
73
45
26
46
74
61
36
28
87
16
22
34
21
99
63
97
6
57
18
52
12
11
50
98
30
66
54
31
51
68
37
90
1
56
67
100
14
103
40
78
10
29
59
15
93
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.36
3 -0.9
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 15 16 rings
6 11 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000529200000003

> <PUBCHEM_MMFF94_ENERGY>
47.9883

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17488733605534232224
11578080 2 18191841518673814340
11582403 64 13019574212692682161
11725454 13 15359937355865377324
12202030 40 16702038490205043719
12363563 72 17630590418481099239
12400797 292 18187368782822798894
12403259 327 17272832230819763330
12553582 1 18407758140273393627
12788726 201 18201170939833996401
13009979 54 18411131424820678802
14787075 74 18126282193449281264
15003188 105 16973049655352511223
16752209 62 18343579625802612197
18981168 100 12974151952951458197
20291156 8 18339639057369252687
20600515 1 17702663229187808824
21315764 21 17461124821532823719
21634736 98 18261399974505095854
21639500 275 17386017199302905300
21731516 1 18409443717516056615
22112679 90 18409732824628806588
23184049 29 18129934697776900817
232386 152 18272364261191126537
23402539 116 17460314357278047690
23419403 2 17042533090705300545
23598288 3 18337969917361765233
23598291 2 18188505574571869645
23728640 28 18272653394690677051
238 59 17096072727183084927
568465 68 15625680352543613308
602551 16 17846498097664239098
6992083 37 18263641753854046553
90525 40 18118972386427841929

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.67
3.08
1.89
1.52
0.47
-0.25
2.85
-0.92
1.24
-0.26
0.32
0.11
-3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.676

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21109
  -OEChem-09031415243D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.2441   -1.4521    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.9317   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.1898   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    0.3894    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.0834   -1.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.6836    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.6235   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.1417    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.2014   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.1839    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.9005    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.4072    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.9688    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -0.6513    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.7249    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.4148   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.0053    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.7062   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3345   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    1.7524    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    0.4353    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.3363   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.6885   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -1.2094    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    0.1372    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.0354   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -1.2727   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.9614    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    2.2540    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.5246   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.9939    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.6010   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -2.7606    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -1.2389    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -2.4891    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.0826   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -3.3390   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -3.3595   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.8881    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.9717   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    0.9705   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21109

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
8
14
3
6
5
7
12
2
18
10
1
17
15
13
11
4
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.41
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.08
17 0.28
18 0.28
19 0.28
2 -0.36
3 -0.36
30 0.36
31 0.15
32 0.15
4 -0.81
5 -0.9
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000527500000009

> <PUBCHEM_MMFF94_ENERGY>
77.2388

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 15068336800359228573
11471102 20 18411420613642704440
12138202 97 17968101970688367498
12236239 1 17918280844187171865
12507557 5 10737285762203325045
12553582 1 17774993588324579829
13257819 101 17240757419828023324
13380535 76 18336555979593999962
13583140 156 16588314937904563880
14576447 43 18059567014324101807
14739800 52 13913475830820094478
14911166 2 18409735088356302312
15375462 189 17846778499051976825
15852999 172 18260550052090704210
16752209 62 17345734306492933069
16945 1 18343294873085444400
17349148 13 18338514145542044498
18186145 218 18337383941640426417
19422 9 18059295362290998857
200 152 18060424624577212928
20645477 70 18339067208512372895
21634736 98 17916290817981652805
22182313 1 18123501447011772118
2255824 54 18201150061323178864
231179 274 17530682126002223900
23227448 37 17315085591050093364
23402539 116 18412547595960725800
23402655 69 18343021056209774953
23557571 272 16950569895915298233
23559900 14 18336837493890424476
23598291 2 17773605909844612807
238 59 18117247381622194253
25 1 18408322198349372360
2748010 2 18051143776330186064
3060560 45 18412541046325211492
3323516 105 18409448115773733283
3472631 163 15140950735044587415
4072396 5 18335689543235999064
4409770 3 15247313478031937809
58051976 378 18187366536259698805
633830 44 18189905223046251035
69474 34 8502375495050636078
81228 2 16315802818989578619
9981440 41 16692144217048559761

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
7.91
2.19
1.46
1.94
1.21
0.01
-2.1
-3.28
-1.83
0.19
1.05
0.48
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.097

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21100
  -OEChem-09031415243D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0858   -0.7597    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.6098    0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.5300   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.2279   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.8172    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3230   -0.7383    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.3217   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    0.4096    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.8124   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.4833    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.7388   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.5909   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.2954   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    2.6397   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.7820   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.2919   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    0.2911   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.2493    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -2.7136   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.6740   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.5827   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7873    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    2.2801   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.2415   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    1.2080   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -1.3618   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.2744   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    3.0090   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.4655    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
23
18
21
20
29
6
35
19
31
7
5
30
15
33
3
9
24
17
25
27
11
28
12
32
4
16
22
2
14
8
13
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
14 0.28
18 0.15
19 0.15
2 -0.36
20 0.36
21 0.15
22 0.4
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000526C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6447

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18201705246402555277
12138202 97 17846215523001736918
12186901 62 18202852049545949476
12346645 44 18260550030652647794
12932764 1 17274811454781677238
13380535 21 17915185620191612643
13538477 17 18263069050062025234
14123260 362 17969239982767027388
15669948 3 18342166795524895406
15775835 57 18335707100403155480
16945 1 18272074024829492955
17134986 127 17979359659570293805
17834072 32 18265336109942232837
18186145 218 17916036680777502308
201361 129 18040998393609342330
20510252 161 18273218581947389857
20645476 183 18260823860255847063
20645477 56 18201163230151409024
20871999 31 18131914866425788053
21501502 16 18198339559505431831
22926399 37 17968373549822927925
23236772 104 18187085065656882027
23402539 116 18271802479569140967
23557571 272 17989220256358709316
23559900 14 17774724161390725286
23598291 2 18115298956786791714
2748010 2 17985266270879812815
4175511 318 17917997208614753004
474 4 17604435223131870228
53812653 8 18411134736271813307
77492 1 18187635908430039138
88987 49 18200574943985513762
9981440 41 17326053353261997784

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
6.81
2.1
0.96
6.77
0.95
0.23
2.99
-1.67
-1.66
-0.32
0.44
-0.09
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.875

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
20299
  -OEChem-09031415243D

 59 60  0     1  0  0  0  0  0999 V2000
    0.9526    0.3748   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.6603    0.0157 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8082    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.1006   -0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5154    0.7031    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.0407   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.3260    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.2630   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.0518    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.9922    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.5012    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.4727    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    2.1657   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    0.0251   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -1.4087   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    1.0819    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    2.3796   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558   -1.4477   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.8621    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -2.2500   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -3.2364    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -3.6244   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -4.1175    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.6365    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    0.6509    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    1.7515   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.0137   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    0.0851   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    2.7488    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    2.5843   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.3685   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.8031    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    4.1235    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.9483    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    0.7691    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    0.6215   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.7339   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    2.9965    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.5817    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.0379    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    2.5680    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.6877    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    0.5694   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.0907   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    1.2523   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    0.5926    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    2.1620    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.9397    3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    2.0418   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    1.9665   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    3.4605   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.8818   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -2.0224   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -1.6563    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.1950    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.9041   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -3.6206    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -4.3111   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -5.1875    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
20299

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
26
33
30
8
6
4
25
27
11
34
20
18
22
31
7
28
10
24
3
29
2
19
5
21
32
17
9
16
14
15
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
12 0.5
13 0.5
14 0.5
15 -0.14
19 -0.15
2 -1.01
20 -0.15
21 -0.15
22 -0.15
23 -0.15
4 0.42
45 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
6 15 19 20 21 22 23 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00004F4B00000001

> <PUBCHEM_MMFF94_ENERGY>
83.718

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16664834152601137554
11421498 54 17489318472790135155
11578080 2 17170950336712717382
12160290 23 17833568051359160390
12549972 3 17534354336104859737
12553582 1 17621608211404105311
12707595 3 17905050248850268439
12788726 201 17619613018896326050
13004483 165 17331953332371488690
13032168 30 18127690654911665227
13134695 92 17834389025625379606
13140716 1 18411707616083900904
13681431 1 17981598265418362906
14178342 30 18264229048336171067
14223421 5 18336827503089151173
14251751 93 18342166808520183980
14466204 15 18266162968978344344
14787075 74 17913483812177568381
17138139 8 17483362564511144119
1813 80 17125090754643370598
18186145 218 18272657861251215716
19591789 44 18410004455772336652
20101258 96 17261315796208222210
20197701 30 18337942510732214146
20567600 347 18334857250850408851
20645477 70 18194113024181555911
21033648 29 18266442364911659480
21120745 212 16971129363216963934
21421861 104 18196667189249904681
21524375 3 18340204210408489436
21731228 192 18337959003427697480
23419403 2 17026813184491139822
23557571 272 16950844687759334149
23558518 356 18050558849039394206
23559900 14 18123173615803838467
298252 57 17060339677633446788
3091708 16 9190157448806447258
3187 122 16539574931395685616
474 4 18271813435935838728
474229 33 18266174113916764983
59755656 215 18333727988347709349
6049 1 17752222595281717597
6138700 20 18268149769710532958
621550 34 18335147483840228185
633830 44 17989216940422521180
7364860 26 18267866086123320686
81228 2 17544463615087175312

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
8.03
4.55
1.49
3.37
3.98
0.15
-6.4
1.37
-3.33
0.07
1.2
-0.02
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.458

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
19675
  -OEChem-09031415243D

 59 62  0     0  0  0  0  0  0999 V2000
   -2.9969    0.9942    2.0910 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.3405    1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    4.3411   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.8508    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -0.0995   -0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -1.8285    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.8825   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -1.1771    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -2.5414   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.8597    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -1.0817   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.4600    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -2.3339   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -1.0623    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.8987   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    1.0365   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.4866   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    1.6380    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.0361    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.6374   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -1.3054   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    2.7688    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    2.7642   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.4172    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3286    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -1.6771   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -1.2353    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.3403   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    2.7253   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -2.8603    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.8678   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.4419   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -1.2480    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.1100    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -2.4931   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -3.6022   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -2.8861    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.3166    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -0.0517   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.5515   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.9836    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -3.5225    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.9181   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.8424   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5438    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -2.0722    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.8783   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.5498   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -0.8115    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.2755   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.6619   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    3.2263    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265   -0.0791    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    4.2022    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -2.3068   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -1.5218    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.7973   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    1.6887   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    3.2834   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19675

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
12
61
57
38
35
23
9
60
58
32
52
30
64
6
21
63
56
59
51
8
26
24
20
1
39
46
31
45
53
33
13
36
18
62
22
19
65
17
4
49
34
50
37
7
27
55
15
54
42
43
25
40
11
47
14
5
44
29
16
28
48
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.2
10 0.27
12 0.27
14 0.28
15 0.37
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.42
29 0.06
3 -0.57
4 -0.81
49 0.4
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 5 cation
6 1 5 16 17 18 19 rings
6 16 18 20 22 23 25 rings
6 17 19 21 24 26 27 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00004CDB00000002

> <PUBCHEM_MMFF94_ENERGY>
82.7877

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16773786005760138874
10670039 82 18265908969408144726
1100329 8 18338518659131218223
11595378 159 18191853545135586018
12156800 1 15983173347121866305
12166972 35 17386007252522768414
133893 2 18042992997807049565
14394314 77 18271251602632411728
14400156 266 18130794425944826413
14787075 74 18334019397404933947
14840074 17 18410572920680342720
14955137 171 18343305898456650459
15927050 60 17836089248717402734
17899979 19 18260823804737536684
1813 80 18409733924161507551
18336668 15 18409163324718344741
18393751 57 18272356608409309490
19026451 147 18335424586255284414
20642791 178 18340217340651183537
20771845 171 17534062158359291263
21360443 120 17901954363593789564
21421861 104 18269298844938976137
23559900 14 12252486456742704382
25019877 29 17489864943165616718
3187 122 18266176119545114437
392239 28 18410295783198692690
469060 322 18336550400130763450
474144 1 18340217400126656757
5265222 85 10447632639691812690
6287921 2 18057902246467039206

> <PUBCHEM_SHAPE_MULTIPOLES>
578.96
11.65
4.45
1.85
6.61
4.63
-0.1
-8.21
4.23
2.52
-1.22
0.16
0.65
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1215.37

> <PUBCHEM_SHAPE_VOLUME>
326.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
19667
  -OEChem-09031415243D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.9116    0.1708    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.7805    0.0424 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3833    0.8037    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.5518    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.5603   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    3.2063    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.0561    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.1650    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.8394    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -0.1037   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -2.1288    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.3931   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -0.1978    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.4056   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.6774   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.4430    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.3024   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -1.8179    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -0.9451   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.2230    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.9328    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.7639    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.2992   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.9983   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.0841   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.4903   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.8787    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    3.4641   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    3.2983    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    2.0679    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.8883   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.6369    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.6759   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -2.9164    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -1.6082   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -3.4092   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.6690   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.1254    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.9844   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -2.7892    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.2365   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
19667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
17
26
6
9
33
19
30
18
11
16
21
8
27
25
4
24
12
14
7
15
3
5
28
2
31
23
29
1
10
32
13
20
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -1.01
3 0.5
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.65
40 0.15
41 0.15
5 0.5
6 0.5
7 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 13 15 16 17 18 19 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00004CD300000011

> <PUBCHEM_MMFF94_ENERGY>
73.0061

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13045947914635021511
11069576 57 17605551051367524834
11595378 159 15338848568341563203
11796584 16 18273496775790716759
12363563 72 18341902861257548256
12410352 35 18131063857485046727
12553582 1 18336277738458540722
12892183 10 16128091123294710266
13167823 11 18343018930411524823
13464513 79 18131355194207705390
13533116 47 18271526511272974057
13955234 65 17984702483191744881
13965767 371 10375582630607826666
1420 369 17917712400727836295
14251740 57 17918276475873245990
14251764 30 16629139667547409534
14576447 43 18410580582822643490
14848160 33 18342740727767448575
14848178 5 18202278074359108367
14866123 147 17836648522310648625
15183329 4 18336259047335972021
15210252 30 15936696999416764452
15239154 128 10665223748570202695
15342168 16 9223220858332683251
15342816 4 18339086995331759854
15352361 1 18411981325802113522
17349148 13 17489591181844095759
1798214 20 18409448072454853602
1798214 55 8646481916934677850
18222031 100 18131068212502406238
193927 3 18059583463927727318
19784866 34 11097859613594690284
20369508 70 18411696625305022160
20388580 30 18411703192383818744
20403669 9 18341613685557742783
20626108 58 18202562873666633185
20645477 70 18411699932355843992
20671657 53 18412266133768528001
20775530 9 17624432882625176838
21069387 34 18343590646108451849
21250096 35 18411981338597091296
21503847 285 9367358041241990736
221357 26 18334007298924620685
2215653 11 18335975416195962703
22224240 67 18058436781581715712
23559900 14 18337664317311263745
23596394 208 18186515522986800299
239999 70 18341896329218933060
25222932 49 17485642981517426767
2838139 119 13192347957353152126
3004659 81 17968093080317314602
312423 11 18200046139244051009
32948 21 17895185576596630013
339767 52 18412819175316903682
3421961 26 18342452656085059216
38570 142 13541312061646389978
44062 13 18410007711631996719
4463277 69 18342175561631936580
46194498 28 17096951258585385111
474 4 9439403531856272202
49207404 50 11095880492633103276
5207 123 18340767044371394151
5281201 14 17968374645525047293
59682541 52 18189597407489217423
7808743 9 9510298951216373802
7970288 3 18270964531661408926
8988823 20 16987984090063947929
94968 8 18410016524809883906
960060 61 17967256386048500230
9709674 26 18189897694111363459

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
11.95
2.73
1.25
10.47
0.7
0.23
-8.13
2.9
-2.12
-0.2
-0.46
-0.08
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.06

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
19529
  -OEChem-09031415243D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.1218    0.8759   -1.7066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.6238    1.1697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.2162    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -0.2105   -1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.5492    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.6553   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.7018   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.4702    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7475   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.4578    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.0094    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9779   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.2273    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.0800   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    0.3762    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.0442   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.1128   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -0.1602   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.6478    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.6666    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    0.1343   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.5205   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.4052    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9219   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -1.9973    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -2.0764   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.3886    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.7967   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -1.0066   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.9894    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    1.0235    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.0570   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19529

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
143
134
206
154
190
221
175
169
216
203
224
155
100
138
27
122
26
107
152
131
188
88
141
97
121
30
92
123
132
213
149
145
222
11
209
140
215
208
158
124
24
200
211
72
212
163
21
177
162
50
4
54
128
136
144
189
156
108
142
19
17
59
7
51
101
60
15
174
70
104
157
39
202
167
18
214
130
127
66
192
168
179
62
95
93
55
5
194
110
64
161
76
170
173
171
116
160
3
37
25
85
159
129
146
61
114
117
220
153
165
197
83
150
13
68
52
78
125
172
193
120
217
103
8
80
58
148
79
133
28
119
98
34
185
86
96
118
81
139
44
109
2
56
77
75
204
33
151
178
181
14
35
46
57
112
49
218
36
183
166
91
102
22
9
137
38
82
115
164
48
63
210
84
219
205
223
186
90
40
99
23
69
184
94
45
106
105
32
73
182
41
53
10
180
29
71
195
147
126
47
207
187
67
89
42
20
191
198
74
6
16
31
87
43
65
199
113
12
135
111
196
201

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.3
15 0.57
16 0.64
17 0.05
18 0.81
19 -0.15
2 -0.29
20 -0.15
21 -0.01
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.23
30 0.15
31 0.15
32 0.15
4 -0.28
5 -0.57
6 -0.57
7 -0.48
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 4 17 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00004C4900000001

> <PUBCHEM_MMFF94_ENERGY>
69.0022

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15574715798674245778
10366900 7 12967132709369583206
106641 1 15936700332675460321
10835480 77 17988074608260837760
11315181 36 18272373104502441472
11401426 45 18407759248295743714
11646440 116 18409176510379148737
12091667 2 17458061573832123915
12166972 35 11819279953298348390
12236239 1 16805321098022990424
12390115 104 18268716004791910705
12516196 113 15051730893488016002
12596602 18 15285359517899289620
12616971 3 16732986461172294302
12916748 109 18187652374938902489
13167372 99 15936403412463623156
13288520 33 12247679379284103947
13533116 47 18337388232914323994
13668630 136 14620797110722652460
14251764 18 8142082066194939750
14251764 46 15339119035279994916
15048467 5 17240479191651474077
15183329 4 18272930501105385755
15716309 27 14129060331051938561
17834072 33 14908175369889633964
18222031 100 11095879341624222083
19489759 90 18410856568240273682
200 152 15841555163001186178
20281389 69 17530963587946430764
20645477 70 16988570044088995198
20681677 155 18411981369152862787
21150785 3 18060410336012037399
21267235 1 18337674235029092451
220451 1 18260547831508417538
22224240 67 12035451661728102680
23198884 109 17489591147684648491
23402539 116 18335416898316442310
23536379 177 16845575296705253353
23557571 272 18341620278712493244
23559900 14 18059285573528022097
293599 30 18259983764894913747
29717793 49 15410622475900810840
300161 21 18261104171216954802
347723 3 17894349986097656304
34797466 226 17560805454679546984
3545911 37 18341896285604550473
4073 2 18272090547621597122
4340502 62 15357697470237684728
5283173 99 18202285754029769848
542803 24 17240482529052046354
59755656 520 16805321119630105683
7226269 152 18333732420559059129

> <PUBCHEM_SHAPE_MULTIPOLES>
407.45
17.91
1.33
1.15
5.93
0.44
0.16
-5.05
1.01
-1.58
0.03
-0.35
-0.12
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.997

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
19009
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
   -5.9807    0.1538   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -2.1422    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.5374    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.7400   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.2631    0.1053 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4693    2.5254    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.4450   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0498    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    1.2271   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.0620    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.3537    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.1157    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.2230    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.0406    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.2483   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.0605    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    0.1197   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -1.0319    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.3192    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.1905   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.8298   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -2.0838   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9663   -3.0800   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5806    1.3752   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    2.0565    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -0.6444   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    3.3642   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    2.6448    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    2.3668   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    3.3564   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    2.3601    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -2.0936   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    2.1774   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -1.9784    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -3.1801   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.9843   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.1326    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372    1.4264    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    3.0576    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -3.9037    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -3.4826   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -2.6133   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062    1.6193   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670    2.1952    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649    1.2230   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    0.2498   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.5695   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -1.5383   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
19009

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 0.21
12 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
26 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.21
6 0.49
7 0.14
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 13 14 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 5 8 11 12 13 14 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00004A4100000001

> <PUBCHEM_MMFF94_ENERGY>
123.4359

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339630219091241384
10622 236 16910017918830632527
10835480 77 18411129260426342481
10906281 52 18198920132252864277
11045977 3 18412824702654587424
11135609 12 17896332487910779107
11488393 25 17272307755785481326
11524674 6 17346877841129506839
11578080 2 16807559566105416686
11963148 33 18410570695735374534
12166972 35 17749114404701070148
12236239 1 17489585675759409893
12403259 415 18409722942225913972
12516196 113 18272647948492804049
12596602 18 17417539123697493115
12788726 201 18188487952542776169
13402501 40 18410012139152597435
13533116 47 17604703361865946642
14341114 176 18410860953871543793
14790565 3 17688876757982913500
15131766 46 15265336372091603768
15183329 4 18337951195562327081
15196674 1 18410292540418963619
15352361 1 18409449198100217019
15361156 5 18113911480460269045
15927050 60 17621884614261692852
15961568 22 17603871152303333364
16087824 20 18191868930199621957
17349148 13 17675927599151546498
17492 89 18337953377242878202
17844677 252 18342463637884048264
1813 80 17240202136111884141
18608769 82 18411136957418491950
18681886 176 18335704975195911412
19141452 34 18411139130729979007
200 152 18131347466796447393
21236236 1 18269274569778842945
21267235 1 18410863139534987815
221357 26 18271527499179008836
221490 88 18335707199435050475
22149856 69 18267882725332917819
23402539 116 18334573559992118975
23559900 14 18409163311801891721
239999 70 18272654546005559022
3004659 81 18186801370398519284
335352 9 18408603644226734821
34934 24 18408597063920060163
350125 39 18410857642726026132
3545911 37 18335139765182428661
4073 2 18187087286107826347
4214541 1 18337110077255885481
4325135 7 18187088321616658470
5104073 3 18411418392922846345
5283173 99 18115018594233354853
59755656 215 18337111176830966454
59755656 520 16225769610134157699
9709674 26 18197218040259431654

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
15.26
2.81
0.82
0.21
0.43
0
2.93
1.73
-1.33
-0.11
0.55
-0.13
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.209

> <PUBCHEM_SHAPE_VOLUME>
274

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
19003
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.8170    1.4846    0.4083 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -2.6709   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    0.3887   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -1.1185    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.1316    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.7533    0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -0.9372   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.4924   -1.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -0.1398    1.2165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1461   -1.2845    0.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9692    0.0933   -0.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6183    1.5593   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.7953   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.4940   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.1445    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    2.4631   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.8983   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.5572   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.8847    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -0.3012   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    2.0167   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.5717    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    1.9401    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -0.1107    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.9780    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.1485   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.7646   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    3.1354    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.2722    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    1.5046    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    3.4849   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.0910   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    2.5285   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.9887   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.0794   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -0.4791   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -1.5209    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.9587    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.9888   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.5354    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.4430    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    2.1452   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.7177    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.4096   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.2744   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.1446   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19003

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
26
8
18
12
7
20
21
22
16
13
27
4
19
6
3
14
17
2
23
11
15
25
1
9
24
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.45
10 0.28
11 0.36
12 0.23
13 0.58
14 0.33
19 0.57
2 -0.57
20 0.66
27 0.37
3 -0.65
4 -0.57
44 0.36
45 0.36
46 0.5
5 -0.57
6 -0.59
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 12 15 16 hydrophobe
3 3 5 20 anion
4 6 9 10 13 rings
6 14 17 18 21 22 23 rings
7 1 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00004A3B00000005

> <PUBCHEM_MMFF94_ENERGY>
51.6067

> <PUBCHEM_FEATURE_SELFOVERLAP>
64.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18264767671051924309
10646746 165 18409731755593257108
11370993 70 18344146986349992670
11715629 250 18408323293782271702
12166972 35 16950286242825569188
12173636 292 18412826876171809487
12236239 1 17967247598619415026
12403814 3 18334857247024374795
12596602 18 16371006364590007368
12670546 177 18131064969664986783
128620 24 18202285805278817328
13224815 77 18407761421565149840
13583140 156 17530687601895499393
14251764 38 18410014351298703220
14790565 3 18342748373506029233
15196674 1 18410013221415927096
17349148 13 16877946069919899971
17492 89 18334854961580489226
17802600 8 18333731316815657084
18186145 218 18267308638070523668
20645477 56 18413392055123716186
20645477 70 16845302596858737174
20715895 44 18335413543810165453
21315764 268 18334847342872585900
21524375 3 18261396615513837203
21623110 236 18337680805638296825
21652331 79 18334575775815312049
21864079 5 18337676287005394057
23227448 37 18339358685840226919
23402539 116 18410848889261086239
23557571 272 18131072636635115416
23559900 14 18058450911749766806
2838139 119 16661467564235233807
351380 180 18261108582327592372
3545911 37 18343305890246114726
4028521 119 18334293162719688901
4340502 62 16732984224127160819
474 4 17677055754153797756
5104073 3 18336267838416453472
5281201 14 18130515132568369566
633830 44 17916024551531538461
9709674 26 18343310257900885334

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
10.83
2.49
1.25
2.29
0.47
-0.1
2.51
-0.39
-0.7
-0.3
0.24
0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.993

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
17507
  -OEChem-09031415243D

 18 18  0     0  0  0  0  0  0999 V2000
    1.9047   -0.5698   -0.0894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2509   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.2057    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.6076    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -2.0187   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.2752   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.0675   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.2845   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.0394   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.6594    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.6647    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.6927    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.0973   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.7142    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.9948    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.6726    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    3.1243    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.4876   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17507

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 0.08
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.5
17 0.45
18 0.45
2 -0.53
3 -0.68
4 -0.53
5 -0.65
6 -0.65
7 -0.01
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
4 1 3 5 6 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0000446300000001

> <PUBCHEM_MMFF94_ENERGY>
19.8932

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341602724563495203
12423570 1 11492812359288133885
12716758 59 18122621656777209721
12932764 1 17632855317385913223
14128692 85 18340497762775383237
161256 15 18267306615251768557
16945 1 18411699881064117269
17990270 104 18410576214250040258
20645477 70 18050280664266855207
20871998 184 18201717319265727495
21040471 1 18050849909876863021
23552423 10 18188496752640458750
23559900 14 17911236114781052046
241688 4 18266463096358983904
2748010 2 18268993094221435519
369184 2 17417235538239282299
5084963 1 17980482256757834408
528862 383 18048026668954092049

> <PUBCHEM_SHAPE_MULTIPOLES>
221.46
4
2
0.79
0.01
0.32
-0.1
-1.3
-0.06
0.33
0.06
-0.51
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.328

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
17134
  -OEChem-09031415243D

 35 36  0     0  0  0  0  0  0999 V2000
    1.5093   -2.1522   -0.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.7871    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -2.6828   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.1724    1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.6849    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -2.1200    0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.6464   -1.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    3.6116   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.2588   -1.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4598   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -1.2739   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.1508    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.2819   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.1717    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.5029    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    1.6341   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.2445   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.5675   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.8447   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.3707    2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    2.3999   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.1175    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.4049    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.1718   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    1.9678    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.2014   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -1.1158   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    4.0552    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    4.1501   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0782    3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.4633    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.0353    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    3.2559    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.7766   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    2.7842   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17134

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
19
10
2
24
4
16
3
11
12
23
30
25
29
8
27
9
13
26
17
22
7
20
14
5
28
6
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.01
11 0.51
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.1
18 0.39
19 0.47
2 -0.65
20 0.28
21 0.28
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.65
4 -0.36
5 -0.36
6 -0.76
7 -0.62
8 -0.9
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 cation
1 8 donor
3 7 9 19 cation
6 10 12 13 15 16 17 rings
6 7 9 11 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000042EE00000001

> <PUBCHEM_MMFF94_ENERGY>
73.4092

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17543124246694798172
11640471 11 18202281407169074209
12507560 18 16882459346119359267
12633257 1 16515685562943385105
128993 33 18053976044862704392
13134695 92 18046340830082232502
13693222 7 18201169826783254440
14115302 16 17273398492551730295
14142880 1 17620777392729335547
15295992 7 18042135262598966985
15664445 248 13901322868478411019
16945 1 18042382712839522630
17492 54 15045495764789522456
17980427 23 17771309073072582890
18522851 12 9222686568865112220
18981168 100 18263383501813101402
192875 21 18052510434580868796
19765921 60 18200868586441147547
20510252 161 17616532200125995518
21475661 188 17606955101814320781
21524375 3 18125452044842254226
23175994 123 17390519488802226922
3286 77 17678183698365035027
474 4 18334845122026016005
49207404 50 18115891679664479769
5262128 65 15625944312738636496
5939293 188 18194399987725440148
6992083 37 17341258060536681826
7832392 63 18269265760177874719
81228 2 17114405078280268058
9981440 41 18119795048574153680

> <PUBCHEM_SHAPE_MULTIPOLES>
392.62
5.68
3.34
1.92
1.92
0.58
-0.91
4.23
0.17
-2.22
0.46
1.12
-0.47
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.693

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
16490
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
   -1.2727    0.2109   -1.3078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -3.0270    0.7463 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.0445   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    2.3963    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.8616   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822    0.7357    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251    0.1630   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.3801    0.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9721   -0.8527    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.7006    0.6853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1486    0.5224    0.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1589   -0.1443   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8605   -2.0248    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.5833   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -1.6178   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2692    1.8102    0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6294    0.6790    0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2272   -1.9932    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    0.6924    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.8556    1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3326   -0.6719    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.6500   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -2.5944   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.0579    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.7866   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.8280   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -0.1215   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536    1.6346   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    0.3125   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.9891   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.5322    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -2.1630    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.9631   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    1.4292   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    2.4933   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -1.6871    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.5503   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -2.8224    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.2930   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.7307    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.0511    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.6656    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -1.7451    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -2.6503   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.3454   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -3.6022   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    0.9230    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.4510    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.1080    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.8943   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    2.7906   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    3.2199    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -1.7968   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -0.5251   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.9091    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    2.4733   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    1.0577    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 50  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 27  1  0  0  0  0
  6 57  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16490

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 0.34
12 0.34
16 0.28
17 0.28
2 -0.34
20 0.48
21 -0.28
22 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.68
4 -0.68
5 -0.57
50 0.4
51 0.15
52 0.4
53 0.15
56 0.15
57 0.4
6 -0.68
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
5 8 9 12 13 15 rings
6 10 11 17 18 20 21 rings
6 17 21 25 26 28 29 rings
6 8 9 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000406A00000001

> <PUBCHEM_MMFF94_ENERGY>
99.4198

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060697294907669488
10498660 4 18334016094321297635
10863032 1 18412271614146511802
10906281 52 18271821081536593089
11315181 36 18131353029011457760
12011746 2 18411976975110830565
12236239 1 17846215523128415028
12596602 18 14189574143798851838
12788726 201 18129095637234912009
13140716 1 18266754638929414816
13224815 77 18411706473733408778
13533116 47 18131065992215641855
13583140 156 18272369801682984262
13782708 43 16558203601150101396
14790565 3 17978234851160819785
14931854 50 18337945706567580653
15196674 1 18409168770694697434
15238133 3 14635151183404390175
15788980 27 16805325513333805656
16752209 62 18189331260765274617
16945 1 18334021600954778417
17349148 13 18201722817155883085
18608769 82 18261114127895496755
19862831 5 18335420132442698763
200 152 17917988369925485205
20511986 3 17968081041402365682
20715895 44 17968651619033251165
20775438 99 17266334379958295575
21267235 1 18337402615999947946
21279426 13 18265613187288384517
221357 26 18340477899242677365
22393880 68 18260823838796354075
23402539 116 18260265274526612390
23557571 272 18409174333204853554
23559900 14 18411414055069563528
23569914 152 17050493241684873612
3004659 81 18188489073645167342
34934 24 18260544507003133834
350125 39 18263092161908214521
3545911 37 18408325496815664403
3633792 109 18337665296648008469
5104073 3 18336836299040035202
5283173 99 18334852771215349981
59755656 215 18336266756886807382
9709674 26 18340778035346042678

> <PUBCHEM_SHAPE_MULTIPOLES>
552.91
11.84
2.48
1.37
4.08
0.94
-0.11
-0.9
3.95
-0.11
-0.36
-0.79
-0.18
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.092

> <PUBCHEM_SHAPE_VOLUME>
301.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
16363
  -OEChem-09031415243D

 52 55  0     0  0  0  0  0  0999 V2000
    6.1202   -3.8988    0.0320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -1.7545    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    2.2166   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.2644    0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.2125    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -2.2964    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.9523    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    0.6619   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.4494    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.8618   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    2.6227    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    3.3792    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.2999   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    2.9653   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.4541    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -1.5832    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.7814    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    0.6335   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -1.9970   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    0.2366   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.3983   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -1.0641   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.0157   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.7530    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.5329   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -2.0765    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -1.8564   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -2.6282   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.7587   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.4094   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.2088   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    0.6500    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.7587    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.5331   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.6941   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.4934    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.8959    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.2593    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    3.6762    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.7814   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    3.8263   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -3.2563    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.9114    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.0227    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    1.6363   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -2.9961   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3604    0.9402   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672   -1.3422   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.3432    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    0.0548   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.6768    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -2.2867   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16363

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
240
52
331
172
48
459
356
136
286
126
261
87
99
353
29
151
497
481
441
134
76
249
137
135
3
413
479
7
483
492
191
19
180
363
278
58
2
461
364
33
18
157
156
327
192
429
16
326
213
280
339
14
129
69
380
435
25
265
470
55
195
51
262
34
409
174
291
312
242
17
474
223
54
171
38
354
444
415
487
173
350
35
78
336
229
389
164
318
485
28
419
385
443
302
207
198
125
431
368
95
10
203
167
32
97
208
217
57
408
493
59
22
114
36
224
12
246
245
65
146
391
15
433
150
68
85
507
511
4
231
228
491
466
214
237
194
253
288
190
9
123
264
43
27
355
159
436
153
6
293
60
239
347
342
8
424
236
140
425
5
42
290
314
40
20
375

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 0.27
11 0.27
12 0.27
13 0.12
15 0.69
16 0.12
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.42
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.19
3 -0.57
4 -0.81
42 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
51 0.15
52 0.15
6 -0.55
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
5 5 6 13 15 16 rings
6 13 16 18 19 20 22 rings
6 23 24 25 26 27 28 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00003FEB00000001

> <PUBCHEM_MMFF94_ENERGY>
71.0244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18264471932969495818
10622 236 18341333305924383984
10673678 19 7925638816451770157
117089 54 18055644919553489438
11796584 16 17968652855878324361
12124843 1 18114188514647200070
12166972 35 18259989266558083860
12760667 363 18343303652114778233
13533116 47 18342175617509138232
1361 87 17969241030565409746
13782708 43 18339073904466523437
13885169 86 8502368944919567446
13911852 28 18412825780812873372
14251764 75 8862649206138659414
14866123 147 18197222447212823977
14910302 57 18114452422727426980
14931854 50 18114754767714911686
15183329 4 18187079564078394057
15475509 8 17312817165713735893
155225 6 9367050182513958342
15803439 3 16813525839148997932
16067689 134 18047751495270197205
18393751 57 10231757803870318421
19304671 126 13118294633809970798
19958102 18 18186792596002074933
20028762 73 18271525304361641278
208703 8 18339638916026027582
21279426 13 18334568049723041149
21315764 119 17967531289936348781
21585483 132 17843946264658476583
21641784 216 14851868245633946997
21703447 108 18201152260790111904
2215653 11 18336824290327253605
23559900 14 18337385071665354513
2748736 6 8502367798337463518
3004659 81 18186799188734390128
345986 75 17704078408216602504
3472631 163 11241975871523792952
3729539 64 18409445912566293451
397830 11 10591759930974855245
404807 14 18190744124321399027
42767 28 18113059324594714826
437795 70 16733261266233717061
437815 12 18412261739869251925
46194498 28 17531806990727503692
5364581 5 10087638222031661247
5951187 136 10809348798423870322
6695519 79 17187307088168407697
6697151 62 18058710481987586285
7970288 3 18266741282203602954

> <PUBCHEM_SHAPE_MULTIPOLES>
542.27
19.61
3.95
1.22
3.07
0.16
-0.07
-16.45
6.07
-5.1
-0.68
-0.01
0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.239

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
16231
  -OEChem-09031415243D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.3546    2.6599   -0.5229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.6986   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -1.1792    0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    0.8520   -0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -2.6725    0.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.5125   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    0.3375    0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.7951    0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.1091    1.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -0.3859   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -1.3886    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.0638    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    1.0616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.5957   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.7473    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -3.3770    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -2.7485    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -0.4193    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.2884    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    2.5074   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.8881    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.9450    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.0702    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
4
12
6
3
7
13
9
5
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.4
11 0.41
12 0.41
13 0.49
14 0.69
15 0.55
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.57
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.62
4 -0.62
5 -0.9
6 -0.66
7 -0.9
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
3 3 7 12 cation
6 3 4 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
33

> <PUBCHEM_CONFORMER_ID>
00003F6700000001

> <PUBCHEM_MMFF94_ENERGY>
63.9563

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340770342758948204
11132069 177 18341334499761508465
12251169 10 18187922932462395380
12382932 28 18337398256618334753
13839132 238 18411137991851619228
15219456 202 18270683065083832012
15490181 7 18338235938708710103
15775835 57 18335982055730086184
16945 1 18335991955497756543
17804303 29 18117559518381460706
17846911 113 18410008853734672569
18186145 218 17987244339205017005
19786989 88 17274824610440292869
20510252 161 18411984658871068593
20871998 184 18125445460193386775
21524375 3 18201429307438306854
21947302 44 17988368083032976234
22445834 79 17458613493834814906
23211744 41 18343024350296424687
23402539 116 18197205069832997511
27216 239 17555717056695053712
2748010 2 18191034404324016733
305870 269 18191016816174554402
5255222 1 17612039170196713629
7364860 26 17979070483870383791
8050 44 18342171120651998889
81228 2 18123480641710441243
90316 7 18041550446730073797

> <PUBCHEM_SHAPE_MULTIPOLES>
269.83
5.34
2.37
1.01
0.61
0.04
0.03
2.8
1.52
-0.49
-0.11
0.52
-0.06
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.641

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15723
  -OEChem-09031415243D

 41 43  0     0  0  0  0  0  0999 V2000
    0.3341   -0.1807   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -1.8026    0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.5749    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -0.0422   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -2.0668   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    0.2144   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -2.5771    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.3861    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.4459   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.8279   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.7759    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9435   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.3727   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.3766    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    3.1245    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -1.6558   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.7213   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -2.0891    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    4.0972    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -2.2286    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.4548    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.2475   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.6858    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.2429    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.2355   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -2.5528    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -3.6244    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    0.1599    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.2621    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.1658    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.5470   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    1.0744    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.4953   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    2.1212   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -1.2729    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    3.4180    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.7608   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    4.4795   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -2.5315    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    5.1472    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.7816    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
5
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
30 0.36
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.57
40 0.15
41 0.15
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 10 12 14 16 18 20 rings
6 2 3 5 6 7 8 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003D6B00000002

> <PUBCHEM_MMFF94_ENERGY>
69.3876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17036151731861532181
10670039 82 18335991930973314092
108231 29 18262236749966955786
1100329 8 18337675217811920137
11101153 10 18408889556031191020
11265709 11 18410859866907272755
11578080 2 16986274310680241003
12507560 14 18341615974944473743
12553582 1 18338250348123599498
12730499 353 17544762682862503171
12788726 201 18121484778886732835
13004483 165 18339629049847832139
13132413 78 18412548738437590877
13134695 92 18198048365128149757
13140716 1 18411419505641622456
13294875 104 17337591606043898257
136203 1 18195243325923383651
13681431 1 18265603471576624841
13911987 19 18190462856226059086
14178342 30 18048018698196807498
14787075 74 17898854818839933874
14790565 3 17832999608053838344
14817 1 8136140034200349845
14866123 147 17616245888594772859
14955137 171 18051427441655970786
15230672 131 17036413429016174292
15490181 7 17328301342510503343
15906896 17 17981599373335354527
16945 1 18120372326390365214
1813 80 18058187153080415102
18785283 64 17756427428151203937
19591789 44 17039797733709158522
21041028 32 18339370754946235313
21120745 212 18267043707756347388
21524375 3 17476073527788127576
21731228 192 17547576972360844176
22112679 90 18198650832743527153
2255824 54 17981045537339640479
23175994 123 18335984250611705639
23419403 2 17537115454261562308
23526113 38 18044067216219542631
23558518 356 17978504230976179910
25 1 17119189036119142093
25222932 49 15881049663510363305
298252 57 16049524278327686012
3091708 16 9208987688948588536
3187 122 18121748786690653440
3729539 64 17610929033326912780
458136 41 17397840449678497595
495365 180 17832969921829783863
5845 1 13376392295968037933
6443956 14 18337107972737799671
7364860 26 18049159170346981427
7471813 234 18058720459485940311
81228 2 18265328413296820248
84936 182 17694224774192392537
9981440 41 16764444464407151978

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
5.09
4.73
1.22
2.53
4.45
0.15
-5.05
-0.16
-3.53
-1.15
0.59
0.14
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.359

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15548
  -OEChem-09031415243D

 53 55  0     1  0  0  0  0  0999 V2000
    3.4121   -1.4373    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.7943   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -2.7655    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.7950   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    3.1072   -0.1477 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3042    2.3150    0.9015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2255    1.2170    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    3.3193   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.9779   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.0589   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    1.6893    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.3754    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    4.4084    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    0.7609    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.0335   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -0.6331    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.8102   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -0.5848    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    1.2523    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -1.4484    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    0.3888   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.9617   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.6284    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -1.4607   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -3.1440   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -2.4403   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    2.9847    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    3.8496   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    3.9345   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.1533   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    1.4995   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    2.4603    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    1.1478    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    0.5061    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    4.3023    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    4.9539   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    5.0323    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.0992   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.9888    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.2980    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.7743   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -2.3845    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -3.1682    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -3.2712    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -2.3499   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.1519   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -0.6645   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -2.6410   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -2.9061   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.2241   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -3.0701    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357   -3.0746   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -1.7002    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15548

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
26
72
46
35
2
71
69
47
67
45
16
19
3
79
30
36
48
64
12
5
31
9
29
73
33
11
74
25
1
18
13
56
27
53
76
32
68
62
77
20
4
52
28
63
8
23
24
70
66
49
61
34
43
75
65
21
14
60
7
44
42
15
80
38
55
51
22
58
37
6
78
54
17
41
57
39
40
50
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.14
12 -0.15
13 0.27
14 -0.14
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
26 0.28
3 -0.36
34 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.81
6 0.41
7 -0.14
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
6 14 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 10 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003CBC0000000A

> <PUBCHEM_MMFF94_ENERGY>
116.7683

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18120098286118140344
11578080 2 18116692076801210908
12035759 4 17968672510175898910
12156800 1 16385568107240186403
12403259 327 16198202533931678738
12422481 6 17326063849676701585
12553582 1 18334020458150612530
12633257 1 17916583116486777690
12788726 201 18192437367996952248
13004483 165 18190717809304722792
13911987 19 16519108343431650782
14251757 17 14418136175515572102
14341114 328 11671772806284063071
16752209 62 18121781629872619912
17980427 23 17474070655636301889
18981168 100 15069174744621781385
20567600 347 17111274776801544979
20600515 1 18271226309632510115
20626108 58 18272645796692881815
20775438 99 17550650550027895055
20775530 9 18411696612636560575
21452121 199 18339641238764506001
23419403 2 17483347029303301673
23559900 14 17988641840254247016
238 59 17682690866651019891
3027735 51 17908409265420367325
35225 105 17842263783922825814
4280585 95 18409167710560254148
460360 51 18196943382297913019
484985 159 17103933960702947658
8988823 20 11887138534663907699
90525 40 17755317672900190184

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
7.36
4.49
1.78
0.98
2.54
-0.18
-7.89
1.76
1.39
0.33
-1.35
-0.06
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.18

> <PUBCHEM_SHAPE_VOLUME>
284.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15488
  -OEChem-09031415243D

 53 54  0     0  0  0  0  0  0999 V2000
    0.5282   -0.9106   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -1.5016   -0.0532 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.2403    0.7644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -0.4727   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -2.8027   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.7523    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.9785    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    0.8465   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -3.3177   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -2.7756    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.7128   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.8284   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    1.0755   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.1210    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    3.0547    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.3019    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    3.2914    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.8390    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    1.4292   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -0.4827   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.7855   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.2526    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    2.4758   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.8294   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.8511   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.3580   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -2.6520   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -3.5247    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.8248    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -2.0330    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.1029    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.7660    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -4.2721   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -3.5556   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -2.6851   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -2.9303    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -3.7649    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.4557    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.6714   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.3207   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.0930    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    3.8278    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    2.4874    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    4.2470    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.2147   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    2.8031   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.8487    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.7316    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -2.2898    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.3744    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.4170   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    3.4809    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    1.1067   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
15488

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
9
6
12
3
11
4
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 0.57
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.14
2 -1.01
20 -0.15
21 -0.15
22 0.14
23 0.14
24 -0.15
3 -0.55
39 0.15
4 0.65
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.5
53 0.15
6 0.5
7 0.56
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 3 donor
6 14 18 19 20 21 24 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00003C8000000001

> <PUBCHEM_MMFF94_ENERGY>
113.198

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410856585741967852
11405975 8 18334290942812609746
11552529 35 18337383958699015518
11763715 3 17905898319912158415
12107183 9 18048871906092232746
12553582 1 18049998093260866930
12633257 1 18115014191959999930
12788726 201 18264474243382020571
13140716 1 18335413535615434624
138480 1 16972240964834117573
14251757 5 18340771446882398776
14341114 176 18261119564448237464
14787075 74 18411975846278554997
14790565 3 18196376918170342752
17492 89 18408322207240728034
17844677 252 18337679714979600558
18785283 64 17908427948692225915
19930381 70 17330828540054394905
20101258 96 18050855712773643899
20775438 99 16763612396044949463
21033648 144 18334283271827218844
21033648 29 17702927211331616528
21524375 3 18192989327577007551
22182937 141 18410017615399560201
22393880 68 18342741853876970860
23227448 37 18410576167200903797
23557571 272 18338806722339315062
23558518 356 18041285468907058402
23559900 14 18201431472766702960
23598288 3 18338803419794548047
474 4 18124593085700627017
5081480 168 17199144065638564790
5104073 3 18260541247819217592
5309563 4 17760653959159377827
543358 83 18335983065654061834
7832392 63 18409726253687663248
9981440 41 18341891836409192363

> <PUBCHEM_SHAPE_MULTIPOLES>
478.08
10.17
4.15
1.15
10.33
0.04
-0.04
-3.29
-0.17
-4.6
-0.14
-0.81
0.97
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.227

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15478
  -OEChem-09031415243D

 62 66  0     1  0  0  0  0  0999 V2000
   -1.5563    1.5115    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -3.2526   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.4417   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -0.2747    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841    1.9996    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    0.5549   -0.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7265    0.7088    0.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2917   -0.8654    0.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7229   -0.4174    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1393   -0.2480    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2497   -1.9493   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6976    1.1804    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0872   -1.7991    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -0.8615   -0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7241    0.7866   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    2.1053    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.2810    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.0186   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -1.2941    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.1336    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    1.3569   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.4513    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.1163   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    0.2851   -1.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7721   -0.3085   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -1.1810    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.9644   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    0.9952    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6436    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.3364   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -1.9088   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.3311    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -2.5969    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -1.9959    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.8690   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.4419   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    1.8475   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    2.8769    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    2.2967   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    3.2640    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    2.3019    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.6260   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.6911   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -2.3160    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.2214    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.1179    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -1.1103    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.3956    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.3444   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.3425   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -1.4871    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159   -0.2317    2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.1917    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -1.8607   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -1.3209   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.4118   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    1.4749    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -3.4246   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -1.9066   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -1.7001    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.8401   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595   -0.2349   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 57  1  0  0  0  0
  2 11  1  0  0  0  0
  2 58  1  0  0  0  0
  3 24  1  0  0  0  0
  3 62  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
11 0.28
14 0.14
2 -0.68
24 0.28
25 -0.28
26 0.42
27 -0.14
28 0.71
3 -0.68
4 -0.43
5 -0.57
57 0.4
58 0.4
6 0.28
61 0.15
62 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
5 4 25 26 27 28 rings
5 6 8 14 15 18 rings
6 10 12 19 21 23 24 rings
6 6 7 8 9 11 13 rings
6 7 9 10 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003C7600000001

> <PUBCHEM_MMFF94_ENERGY>
97.6566

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.131

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18259707796161183374
10674148 151 18343026563022174852
11578080 2 16270503365153447386
11796584 16 15051732010248065708
12011746 2 18411987952994472110
12166972 35 16343415198490946089
12236239 1 18113618980286555182
12403259 415 18334004004268415189
12553582 1 18340753914857122612
12596602 18 13984661438774513573
12788726 201 18202006482202470648
128620 24 14779541283825899700
13140716 1 18264754635889426482
13224815 77 17895184537177529966
13583140 156 16629103580525416363
14251758 9 17418372480681382677
14787075 74 14345800465323705733
14790565 3 18409453583014302757
14840074 17 17749113296419925839
15099037 51 18413671322318269310
15183329 4 16343987983534281557
15238133 3 18334848399260039120
15475509 8 17987817206248708308
15788980 27 13902190400353687151
1601671 61 18409165489397543149
16752209 62 18342453708230682040
16945 1 18265307608454327670
17349148 13 11743845788978634050
1813 80 16515398586635489885
18186145 218 18339908402941432332
18608769 82 18263649635082501290
192875 21 12319459917597870850
19319366 153 17603579730039550314
20691752 17 17314491816068895834
20739085 24 18261111850834972333
20832881 197 18201438047707271464
21033648 29 18340483464918926129
21279426 13 18342461396127202805
21285901 2 17988092075966514956
22149856 69 11098137692107351765
23522609 53 17969523553076426925
23559900 14 17988639744268008520
3004659 81 18335143051776922094
3009799 131 9871474180113189803
335352 9 18413386523279653286
350125 39 18409729530315225916
404807 14 14255776666319410844
4058900 60 18188779323339966075
4325135 7 13406793349967760132
495365 180 17203038690675214474
5104073 3 18335412496054014425
542803 24 18113336409834682237
58260988 393 14923941211132843725
59755656 215 17631738166570084885
633830 44 18272357711413414693
6913067 236 9727633877864117763

> <PUBCHEM_SHAPE_MULTIPOLES>
546.88
12.33
2.23
1.5
5.18
0.35
0.03
-3.06
-1.28
0.08
0.29
-0.95
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1185.665

> <PUBCHEM_SHAPE_VOLUME>
297.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15443
  -OEChem-09031415243D

 46 48  0     0  0  0  0  0  0999 V2000
   -5.6839    3.6458    0.3404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -2.2906   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.9460    0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.3656    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.2247    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.4411   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.2394    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.1581   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.9827    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1408    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.8115   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    0.4937   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -1.7336    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    0.5813   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.4418   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.0837   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    1.4307   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.0395    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    2.1771   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.6259    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    0.4112   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.8972    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    1.6826   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.4255    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.1683   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.1971   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.0210    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6132    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.1402   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.6559   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2602    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.2697    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.9507   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -3.5127    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -2.5603   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -3.7329   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.8051    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -2.0466    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -0.0095   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5085   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    2.5993    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    2.8449   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.2316    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.1540   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.4747    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    2.0948   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15443

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
494
521
32
405
460
42
222
346
482
240
47
149
8
372
487
505
284
275
437
286
4
403
199
138
456
157
5
360
341
2
57
281
62
393
90
3
192
385
408
43
503
103
163
50
292
342
94
309
15
293
37
358
24
142
29
59
362
6
12
165
100
26
28
86
427
370
471
266
469
38
445
317
300
197
76
34
241
311
23
61
183
63
19
83
278
493
55
502
40
20
45
120
9
250
31
211
72
150
217
388
336
13
391

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.27
12 0.41
13 0.06
14 -0.15
15 0.42
16 0.09
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
3 -0.81
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.62
6 0.27
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 5 acceptor
6 16 20 21 22 23 24 rings
6 3 4 6 7 8 9 rings
6 5 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00003C5300000001

> <PUBCHEM_MMFF94_ENERGY>
67.7916

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9727637198100898598
100830 2 18334867094857793052
10670039 82 18412262873935537118
10864689 126 18341614755290059500
10917259 69 18267872684227159580
10937287 8 18410572860229560387
11135609 201 18411426124544727323
12107183 9 18261659390947155906
12390115 104 18409736187409007358
12422481 6 17095516280115943054
14251764 30 10015865375129355480
14251764 38 18196091272964705232
14251764 75 18270127782169670057
14347329 18 18342454854881227986
14739800 52 18268973440941622178
14790565 3 18042974362081083204
14840074 17 17894917325434178333
14931854 50 18131344190417226837
14950920 106 14707501320860973797
15163728 17 18341902874095672727
15198563 99 17841421833422027495
15348495 7 12179836238853474950
15513586 35 16953679451778790677
15519825 34 16226630584100821657
155225 6 18196095435289499921
15980000 95 17473827221776580470
1768 23 17604730957236538788
17780758 139 11746925491326434719
18608769 82 18341054133604155555
19438510 23 18259988162714461779
20621476 21 10881942966863019824
21279426 13 18272380763157032982
21302155 148 18334576841046472269
21401589 2 18260839189531774931
21424621 283 18263361555379376216
21585480 29 12253048376056623784
23559900 14 17986391096713145726
23569914 152 17412768120044272406
23569914 2 17199626906010668552
270888 7 18409449155103097301
2748736 6 18336255786617413973
2838139 119 18343015631866130954
312425 54 12035988193358421782
316301 35 8574417725647667742
3459 39 18335128821896097140
3472631 163 18270961229199783831
397830 11 10881679174398516510
437795 171 17756423764487527405
44249763 50 17416109814953697474
4487111 67 18266456508006973329
484985 159 9583528590542447611
5104073 3 17967247585439341979
5283173 99 18200035169939209720
54583773 228 18340197511652939333
57724786 102 18189896418205545259
59682541 52 16917073200917754142
6034566 193 18271252608587610497
6058803 2 18265592339581745219
6299153 45 18335412427720023122
636775 72 18049440650516315636
7288768 16 18040721359576490731
7808743 9 18411135857200268459
7970288 3 9222934972852405321
9849439 229 18336548210135252851
9981440 41 18334297591195689611

> <PUBCHEM_SHAPE_MULTIPOLES>
465.82
17.24
3.77
1.31
6.7
0.2
-0.01
-18.47
2.11
-3.15
-0.5
0.57
-0.15
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.583

> <PUBCHEM_SHAPE_VOLUME>
261

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15376
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
    0.2073   -1.7040   -1.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -2.2163    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -3.6888   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    1.8219    0.6622 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6380   -0.2184   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -0.6423    0.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6223    0.5429    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2696   -1.8513    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.7445    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2241   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.5610   -0.4339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5580   -1.0859    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.0784   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    2.1951   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.9365    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    2.9117    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    3.1934    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.3295   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    1.6874    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -2.2751    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -2.6254    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.2315   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.4968   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.5913   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.9360   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.1413    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    0.2743    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -2.6806   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.2129    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -1.0037   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -0.0393   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.2746    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -1.3605    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    1.3841   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    0.9286   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.4700   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    3.0782   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    2.6417    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    3.8382    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    3.7005    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    3.8676    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -2.0790   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -3.1731    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -2.5473    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.5783   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.2746   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339    3.5505    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    0.1731   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    2.5585   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.6955    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -3.3275    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -4.0757    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 45  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15376

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.6
14 0.27
15 -0.18
16 0.27
17 0.18
18 -0.15
2 -0.43
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
7 0.45
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
5 5 9 15 18 19 rings
6 18 19 22 23 24 25 rings
6 4 6 7 10 13 14 rings
6 4 7 9 15 16 17 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003C1000000001

> <PUBCHEM_MMFF94_ENERGY>
68.1279

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.267

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17845083150975481239
10863032 1 18113890533899342309
10930396 42 10589812476816938366
10967382 1 17982175818139492144
1100329 8 17976542710743066859
11578080 2 17314231046865665535
12035758 1 17836090348086365787
12035759 4 18270956834873558380
12156800 1 15078703850969469344
12553582 1 17544764425975387186
12592029 89 18260827141626295970
12788726 201 18197511808055237064
13140716 1 18343305846869784960
13583140 156 17315935264319393809
140371 6 17979060601166641807
14181834 199 17971469607274114566
14223421 5 18336272262470436571
14787075 74 18121222240299523870
14790565 3 18196670681491417241
15209289 33 18127420166139343001
16945 1 18267589004898270712
17349148 13 18052233125637883187
17980427 23 17767377129365648280
192875 21 17907557165352132533
19591789 44 18051414260263961947
20028762 73 17411350114759030143
20510252 161 18269844262176596488
20691752 17 17689418808645707363
20905425 154 18341337703643555134
21421861 104 18264503810010200467
22182313 1 18052519248207629657
22393880 68 18408603634850686916
2334 1 18270403905163539776
23419403 2 17113757053277004928
23558518 356 18268170711411866392
23559900 14 18198622130004517846
23566358 2 18340214002739083735
238 59 17981289543464500317
2748010 2 18270678782885854473
283562 15 18339932622409928545
3178227 256 17976552920545098043
3380486 145 17402346256766474368
3380486 77 15816153429285552915
3383291 50 18410863187925210786
394222 165 18040422296676541216
469060 322 17895771710862844233
59755656 215 18341347655046038974
7226269 152 18269264846120493728
81228 2 16895666065585689043

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
6.38
4.23
1.38
0.83
1.36
-0.06
-0.75
1.5
0.77
-1.49
-0.11
0.31
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.36

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15330
  -OEChem-09031415243D

 54 55  0     1  0  0  0  0  0999 V2000
   -0.0122    0.5720    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    2.7125    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -3.5667    1.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.0514   -0.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1106   -1.5214   -0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7508    0.6862   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.1252    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.4266   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -2.2199   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.3950   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    0.5346    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.6367   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.9280    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -3.8672    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -4.1010    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.7223   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.2537   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.8752   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    0.9773   -2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    2.3106    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.0965   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -0.9905   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    0.9854    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.1367   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    3.8093    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -1.7081    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.3136   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.7675   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.9694    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.6132    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -2.2749   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -1.7364   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2492   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.3638    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.5309   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -3.3017    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -4.9341    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -3.6834    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -3.6631    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -3.9127    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -5.1885    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.3884   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    2.1426    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.9666    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    1.1428   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    1.7990    3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    1.9736    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.3598   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.8608   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.6529    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -0.3441   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    4.1753    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    4.0547    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    4.3494    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 19  2  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15330

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
2
14
15
5
8
12
3
11
6
9
13
10
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 0.66
14 0.27
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
34 0.15
35 0.15
4 0.42
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
49 0.15
50 0.15
51 0.15
6 0.14
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 3 cation
1 9 hydrophobe
6 10 16 17 22 23 24 rings
6 8 11 12 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003BE200000001

> <PUBCHEM_MMFF94_ENERGY>
84.3011

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410852205492419799
10906281 52 17844821480319786080
11421498 54 18337962203400249545
11578080 2 17615144603182192737
12293681 160 18343310283697420104
12553582 1 17846493691613453317
12592029 89 17967818210899772958
12788726 201 17988376909534226216
13004483 165 16528611108370709827
13009979 54 17981879748784970563
13140716 1 17908676756242245643
13149001 5 18054512679514521348
133893 2 17681575653060711366
14020679 6 17838585080304789712
14028597 1 18342458093423693304
14787075 74 18272087265828700772
14844126 61 14963576771548314841
14943834 7 17837220272446356792
15420108 30 17190399503929827312
15775530 1 17549544462498388816
16945 1 18187362142518685316
19319366 153 18408318887309915031
19765921 60 18410020909475556141
19784866 9 18336260163383747727
20600515 1 18269540797516145048
20602899 9 18188226372022982486
20691752 17 18119786244091585405
21033650 10 18055388840301421876
21285901 2 16056054428309877261
21421861 104 18050856515794813075
21452121 99 17900818558922052074
23402539 116 17917992785052035604
23419403 2 17479757342812820843
23558518 356 17984167901744843180
266924 1 18125169238146035536
266924 78 17681864841445277189
3380486 77 18334297582827098988
394222 165 18336553694159662850
56638632 33 17899945306351246147
5845 1 16604076067536701590
59554788 281 18337684048701842044
7226269 152 18271805752819614208
81228 2 18058754458389559224

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
6.61
4.36
2.51
4.17
3.58
0.94
-1.57
-3.95
-1.46
5.02
-1.04
-0.8
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.405

> <PUBCHEM_SHAPE_VOLUME>
280.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15209
  -OEChem-09031415243D

 64 68  0     1  0  0  0  0  0999 V2000
    3.7973    2.5166    1.6635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    0.5421   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    2.3038    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.8775    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -0.6696    0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -2.5025   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    0.6662   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.6722    0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5410    0.5827    0.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    0.2594    1.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7725    0.0091    0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5600   -0.6429   -0.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991    1.5121    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    1.2286    1.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7935   -1.5323   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.8829   -0.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0761   -0.9293    0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6959    1.5523    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.4960    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    0.4534    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.3004    1.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9573   -0.9072    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    1.8658   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -1.7514   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.7347    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -0.9450   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.9576   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -2.1278   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    2.8105   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    1.8701   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.2407   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    1.0796   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.2732    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.0323   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    1.2499    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    2.5623    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.1151    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.0030   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.4723   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -2.3443   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    2.1018    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    2.2261    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.5004    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.6123    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.0282    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.8159    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -2.6432   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -2.1304   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -2.7996    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -1.6735    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.3804    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.4513    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.5921   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -1.5691   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    1.9434   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -2.9634   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -1.9297   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    2.4916   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    3.8375   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.8312   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.8756   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    1.4967   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    1.2259   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.7843   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15209

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
11 0.34
14 0.28
16 0.28
17 0.14
2 -0.56
20 -0.28
21 0.48
22 0.45
23 0.56
26 0.06
27 -0.14
28 0.34
3 -0.56
31 0.49
4 -0.68
5 -0.57
52 0.4
55 0.15
6 -0.68
64 0.4
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
3 23 29 30 hydrophobe
5 2 3 11 14 23 rings
5 8 9 11 13 14 rings
6 10 12 17 18 20 21 rings
6 17 20 24 26 27 31 rings
6 8 9 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00003B6900000001

> <PUBCHEM_MMFF94_ENERGY>
108.7309

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262240031121367218
10498660 4 18334579010279354348
10670039 82 18113341916547317292
11578080 2 18116723898213108549
11595378 159 16443344230575888221
12403259 415 18412263947503547785
12553582 1 17703791384136415504
12596602 18 15791737437565436977
12788726 201 17531245097520146305
13224815 77 18272366460240613154
13583140 156 18265035977563914499
13617811 41 17967811704293345183
13944108 23 16533970093754116381
14289901 80 17385725764043639578
14739800 52 17313381292673013500
14790565 3 17910390585960065545
15082195 135 18186793695038884485
15163728 17 17750518369085327253
17349148 13 17530683229729788679
17980427 23 16950291697776978783
1813 80 18187925153419033599
18186145 218 18273213088678917512
18608769 82 18266472085905480146
20645477 70 17774725359253967496
20775438 99 16770659032480287268
21033648 29 18409726279151570608
221357 26 17988932171084074856
22182313 1 18200864175372513232
22393880 68 18413386523268941174
22907989 373 18188226393181268623
23559900 14 18125433112458193242
23566358 2 17988073508522024920
238 59 17917138412855929996
350125 39 18412553098071768777
3633792 109 15358239555446093195
460360 51 18265325127805536258
46194498 28 18058454381972384076
469060 322 18041575710391853745
497634 4 17846511347981050435
5252454 2 18191027807149085905
59755656 215 18272375278130621399
633830 44 17775002366852949064
7237137 82 18410013239017367543
7808743 9 18041289863085636148
9709674 26 18129944597613279618

> <PUBCHEM_SHAPE_MULTIPOLES>
595.48
11.19
2.86
2
2.52
0.01
0.35
-1.08
5.2
-1.96
0.29
1.27
-0.65
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.385

> <PUBCHEM_SHAPE_VOLUME>
327

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
14987
  -OEChem-09031415243D

 37 40  0     1  0  0  0  0  0999 V2000
   -4.0767   -2.5572   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.8312   -0.0458 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8628    0.7756   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2597    0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6064   -0.2650    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    2.1034   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.3989   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1313    0.9437    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.4208   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.8849    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.0275   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.9906   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -0.3687    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -1.3708    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.1651    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.8667   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.2288    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.7040    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -2.6248    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779    1.3495    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    3.0955    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    2.2416   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.2378   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.4060    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.7890    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -2.0381   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -0.9517    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -1.6306    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    3.1629    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    3.5461    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.8919    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    2.8514   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.9858    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.8108   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -2.0201    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -3.6750    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -2.3264   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14987

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.03
12 -0.29
13 -0.15
14 0.28
15 0.27
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.81
26 0.15
3 0.03
32 0.15
33 0.15
34 0.27
35 0.15
36 0.15
37 0.4
4 0.41
5 -0.17
6 0.18
7 0.14
8 0.27
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 9 11 13 16 rings
6 10 11 13 17 18 19 rings
6 2 4 5 7 8 12 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003A8B00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4089

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412829062225877311
10967382 1 18265615570536329902
1100329 8 17977946782759521465
11578080 2 17703206482705696617
11806522 49 18337107968279243695
12251169 10 18195249901618787361
12553582 1 18270109262096635567
13140716 1 18266734676142553200
14178342 30 18266161843427205442
14223421 5 18410855438653331829
14576447 43 18126558166398643703
14787075 74 18045782548700330507
14790565 3 17832721436244393581
15196674 1 18410293605401976484
15442244 35 18194120716098652658
15536298 74 18342175527694093770
16945 1 18337115669366582424
17492 89 18410856525444503995
19591789 44 17472706200524525707
200 152 18341042008668450551
20510252 161 18271810163234283616
20559304 39 18410572898899239176
20645477 70 18409441497224264863
20905425 154 18342742909626529436
21267235 1 18338526239531996954
21421861 104 18260547775668522923
21501502 16 18337112259125574192
21634736 98 18410012117772810462
221490 88 18335990795978366994
23184049 29 18339644425666630351
2334 1 18409730634205859724
23388829 49 18409731789457279381
23402539 116 18340762757851634102
23463225 33 18337391530868445044
23558518 356 18334300825036316601
23559900 14 18340196389331046338
2748010 2 18337106761773124788
2871803 45 18409726304884178295
335352 9 17905608796261439756
34934 24 17829887642506932786
350125 39 18410858724445991472
352729 6 17974018541715575520
4409770 3 16744230849342065878
5104073 3 18411136913656436681
7097593 13 17975128743042782538
7364860 26 18340768148531455922
74978 22 18193837037693040269
7832392 63 18194965128191465912
90525 40 18131066000631347767
9709674 26 18408610253163759210

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
6.97
3.28
0.69
2.04
0.29
-0.01
-2.25
0.08
0.81
-0.16
0.1
0.02
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.724

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
14985
  -OEChem-09031415243D

 81 82  0     1  0  0  0  0  0999 V2000
    0.7439   -1.3977   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.4276   -1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.3982    0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6874   -2.5672    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9523    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.5615    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -2.6928   -0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0989   -2.7639    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.6226    1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -1.3155   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -3.7271    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.7796    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.1428   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -0.7238   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.2220   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.4603   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8732   -3.8345   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    2.5062    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -0.0589    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.0704   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    2.5701    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.7930   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    3.7209   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.7256   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    2.5588    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.5408    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -0.1114    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1538   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.6448   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    2.4710    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    3.7844    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -3.4779    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.7257    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.7160    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.0446    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -3.3490   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.6035   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -2.8536   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -2.0402    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -3.7475    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -2.5429    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.0968    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.3241   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.1488   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -4.5402    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -4.0136   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -3.6587   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.1245    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -0.2983    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.3333   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    1.2066   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    2.4037    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -3.6754   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -3.9064   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -4.7981   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    3.3902    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    1.6500    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.7245    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.4798    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    3.7245   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    4.6223   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    3.7871   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    3.4275    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.6725    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    1.6547    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -1.1416    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076    0.2617    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    0.4922    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.1985   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.3167   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.3435   -3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.6994   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.5140   -3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.4000   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    3.3469    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.4224    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.5776    3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    4.7036    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    3.7706   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    3.8311    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    2.1425   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 81  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 21  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14985

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
68
33
52
75
7
1
60
26
5
4
72
78
25
36
18
49
8
63
47
20
2
43
76
24
35
67
32
14
9
61
56
37
73
57
53
15
31
71
27
59
55
13
28
3
41
77
22
23
11
66
69
34
50
12
39
46
54
19
64
38
30
10
65
62
40
45
70
44
74
21
42
17
16
58
29
51
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
12 -0.14
14 0.08
19 -0.14
2 -0.53
20 -0.14
22 -0.14
24 0.08
27 0.14
28 0.14
29 0.14
3 0.28
81 0.45
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 23 hydrophobe
3 26 30 31 hydrophobe
6 1 3 5 9 12 14 rings
6 12 14 19 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00003A8900000006

> <PUBCHEM_MMFF94_ENERGY>
75.1299

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 17758674448447900813
10815517 723 17975687286866316242
12156800 1 18337654417311407328
12788726 201 18337678624047910191
131258 38 18120627216427356642
13617811 41 18187918475062387509
14931854 50 18340198610282962461
14932702 115 18272643511644135289
15297060 5 18129381505672795299
15420108 30 17327454727822297138
161222 10 17984728652285261813
17138139 8 18337954605233460812
17818456 19 18268421330874349266
19319366 153 18188211988510142747
20511986 3 18114455674249732893
20715895 44 17468186744490211621
20764821 26 18338234989605269065
21033650 10 18265639699863579286
21860390 5 17553195910712719282
24941158 1 15213842849100826553
3052486 1 18410847772369006144
3493558 16 18125157135203041458
4066623 53 18053087700240172981
463206 1 18337954476474652217
469060 322 17898886618998833489
5171179 24 17985822863859714769

> <PUBCHEM_SHAPE_MULTIPOLES>
626.23
10.47
5.41
2.44
2.17
0.27
-0.6
-2.3
-3.57
6.14
1.31
-2.05
-1.05
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1256.404

> <PUBCHEM_SHAPE_VOLUME>
371.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
14709
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
    5.8100    1.3488   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -0.5288    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    0.7434   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    0.3857   -0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5922   -0.8296    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9863   -0.6336   -0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6570    0.6595    0.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7491    0.2599    0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3864    1.7553    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.8337   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -1.7089   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -2.1344   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.1652    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.2590   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.4509   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -1.0255   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -2.2082   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.7584    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.5884    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -1.3696    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    1.0656    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -0.3662   -0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8701    0.2917   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    0.5698    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.3295   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -0.8949    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.5523   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    1.9859    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.5547   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    1.8410   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    2.7868   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -2.6229   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.9836    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.9819    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.2649   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    1.1606   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    2.2918   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -1.2122   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.3323   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -3.1909   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.7114    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280   -0.0339    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    1.7077    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.4083    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.0189    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.6418    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -2.3846    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -1.2872    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.3240    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.7872   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.5834   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873    1.0713    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5433   -0.3650    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7416    1.2275   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
5
6
2
7
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.14
13 -0.28
15 0.45
16 0.06
17 -0.29
2 -0.43
20 0.14
22 0.28
23 0.66
24 0.06
3 -0.57
40 0.15
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
5 6 7 11 15 16 rings
6 4 5 6 7 9 10 rings
6 4 5 8 12 13 17 rings
6 8 13 14 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000397500000001

> <PUBCHEM_MMFF94_ENERGY>
67.5164

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17274833471342952626
10411042 1 17905890271787757134
106641 1 12829498068592010437
10693767 8 17988078872915995478
10906281 52 18338816545340841147
11796584 16 14117514351138381285
12011746 2 18413114965772617830
12166972 35 18131634482255070784
12236239 1 17704072889235893229
12403259 415 18410847759278752013
12592029 89 18259981552654603355
12788726 201 18341611473602249433
12838862 33 18340190969683906708
12916748 109 14923941232433534718
13402501 40 18334857208069235901
13533116 47 17846218817742994326
13583140 156 17167869694157995249
14528608 73 18272929427569225191
15099037 51 18410011056841788383
15183329 4 18411417298355180813
15196674 1 18410578400752611678
17349148 13 17918279740005686104
200 152 17846500322467620675
20645477 70 18342461396591562918
21033648 29 18336261357310874784
21267235 1 18340215110824704486
21279426 13 18265050228507755773
21285901 2 18261392196282484660
21521239 73 18131340908782527959
21521721 280 18272092720985351427
21859007 373 17969477378036099356
221357 26 18343019965076948852
2215653 11 18342458140388790774
23402539 116 18412258471794545047
23559900 14 18271241737345045032
25147074 1 17773042955828560747
29717793 49 17632582630012348220
3004659 81 18260832566913736926
335352 9 18410858759064303502
34934 24 18338232773686882986
350125 39 18410577271197526185
3545911 37 18335140895275766079
4072396 5 18336251384581663650
4073 2 18040723609696287603
495365 180 17417521510685250498
5104073 3 18336265755251878339
59755656 215 18408886200601546871
59755656 520 16660360407355135115
633830 44 17459185338349157034
7495541 125 13470396803500167827

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
13.88
1.95
1.1
12.52
0.52
0.33
-2.61
-3.3
-1.2
-0.09
0.06
-0.27
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.074

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
14520
  -OEChem-09031415243D

 19 19  0     1  0  0  0  0  0999 V2000
   -2.9238    0.2149   -0.1326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.1148    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8776    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.2870   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.1686    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8656   -1.3844   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -1.4948   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.9154    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.1067    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.4999   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3851    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.2954   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.2703   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -2.1501   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.8562    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.9113   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.3803   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.0051   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    1.5673   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 0.06
16 0.37
2 -0.57
3 -0.57
4 -0.73
5 0.36
7 0.23
8 0.65
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000038B800000002

> <PUBCHEM_MMFF94_ENERGY>
10.6008

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130218363007493339
12897270 3 18341053003341428070
12932741 1 17346876758612565890
12932764 1 18335138704446819256
14325111 11 18409730625415471613
15310529 11 17385719197070253199
15775835 57 18186806854876603644
16945 1 18342454824837587723
20645464 45 17346583193229317514
20871998 184 18130511928412341343
21040471 1 18125723387495066008
23552423 10 18117840134069020813
2748010 2 18125991909209127557
369184 2 17240199924018895427
5084963 1 17968090872207920720
8030462 33 18259707800366440542

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.82
1.57
0.78
2.6
0.31
0.02
-0.17
-0.46
-0.94
0.08
0.33
-0.08
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.786

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
13738
  -OEChem-09031415243D

 37 38  0     0  0  0  0  0  0999 V2000
    0.0664   -1.6677    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.0738   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.4234    0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.7147    0.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.2139   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.0640    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.4417    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -0.1306   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.3816    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.7385    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.5477   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4444    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.0091    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.9254   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.3315   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.5022   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7547   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    0.8378   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.4338   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.2488   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.9607    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.7164    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    2.1842   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    1.5884    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    0.5850   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.0099   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.9478    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    1.8848   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    2.6698    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -2.2928   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.7042   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.7492   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -1.9772    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    2.0702   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -1.2156   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    2.7980   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813    1.1673   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13738

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
20
15
19
8
22
6
10
7
13
5
12
21
11
9
17
1
14
4
3
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.02
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.81
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.41
5 0.27
6 0.18
7 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
3 3 4 12 cation
5 1 3 4 9 12 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000035AA00000002

> <PUBCHEM_MMFF94_ENERGY>
28.339

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18339643309428892278
10498660 4 18261104124215213045
10670039 82 17386576743526473396
10912923 1 15213305265445625338
11287383 113 18202281428812553268
12236239 1 17022895779074194936
12390115 104 18266465313527992233
12596602 18 12324244944952238925
12670543 26 18270684168858843527
12916748 109 18261114088269879225
13288520 33 11023830595624891473
13533116 47 15698005107149640054
13631057 29 16081944783733668419
13668630 136 16487263157764289564
14341114 328 15357701872542485821
14528608 73 18333730212745123095
14573314 32 18413111640924592324
15183329 4 18059299764168318406
15348495 7 11097862899255409956
17844677 252 18130795537739975408
1813 80 13758072999989853370
18222031 100 13039190312197444426
193927 3 12535340242424342973
19784866 140 17489588922649184355
200 152 16200436849039178514
204376 136 15285361712790530643
20645477 56 18337953501500679888
20645477 70 17632587033039719902
22061861 79 17846783979250820894
221357 26 18131348592273499649
23366157 5 17388810877997927339
23402539 116 18336256924799071549
23557571 272 18266179607248378722
23559900 14 18343304769375610698
2767999 5 17603578638453023437
2916195 48 18337101367115242872
29717793 49 16988570065489913180
3004659 81 17203614753279841702
32948 21 18335426721080760542
3472631 163 17822297950391091964
34797466 226 18272652376308687149
351380 3 13758357773586083364
441001 317 18334572451911668713
474 4 16732708241933430163
49783359 22 10737289047901097537
4990 188 18343864402870675746
5104073 3 17895191048516867193
5281201 14 18201725046091331684
59682541 52 17703503281756278533
960060 61 16989126457133820296
9841814 1 13614230478498891826

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
14.44
1.71
1.16
3.61
0.17
-0.25
4.11
-4.62
0.74
-0.06
1.12
-0.31
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.816

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
13109
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6433   -0.7052   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -0.1240    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.3568   -0.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3715    0.9190    0.0245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.8519   -0.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3604    0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5818    0.0623    0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4872   -1.5446    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.0484   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.6738   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.4903   -0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7146    1.5361   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.1422   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -0.6718   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    2.0549   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.8352   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.6234    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -1.9423   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.0093    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   -1.5890    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.9552    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -0.2461    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.0680    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    1.0346    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    0.7192   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.1602    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -1.3780    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.5056    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    2.9792    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.2558   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.0299   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -2.4585    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.7489   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    1.6157   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    2.1655    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    3.0012   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.3303    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.1430   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.7934   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    2.0100   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    2.9770   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5487    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.5983   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -1.7162   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.6128   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.5379   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -1.5797    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -2.3628    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.7732   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.9155    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.1201    4.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 47  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13109

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
15 0.14
16 -0.28
19 -0.2
2 -0.57
20 0.06
21 -0.14
22 0.49
23 -0.18
47 0.4
50 0.15
51 0.18
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 23 hydrophobe
5 3 4 7 9 12 rings
6 11 16 17 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000333500000001

> <PUBCHEM_MMFF94_ENERGY>
73.6491

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412824681691323775
11578080 2 16915087663512566074
12236239 1 17168145607336355084
12403259 415 18131061624307664144
12553582 1 18334293163215489631
12633257 1 18336539499450907881
12788726 201 18334018272076159945
12839892 36 18262500529562317235
13134695 92 17059772188279407918
13140716 1 18263921223081023603
13224815 77 18260830401596027109
13533116 47 17346326951391277007
13583140 156 17241583139748364708
13675066 3 18060134328011911237
14022347 108 18187379721803964262
14081887 123 18341321215601781113
14178342 30 18192703441242051520
14252887 29 18202569457772220733
14790565 3 17398683783603697133
15196674 1 18336548304329192749
15536298 74 18343589529490723399
15788980 27 16008742520491617399
16945 1 18263079920571166196
17349148 13 17603301544511610291
1813 80 17530972397319877317
18681886 176 18269559502251608900
19141452 34 18202006555812876959
20261772 1 18411697712058205503
21033648 29 17774705490086507560
21069387 34 15719668754027543408
21267235 1 18335148578502818703
21421861 104 18041274379037717242
22122407 14 15626234532828256219
22182313 1 18270112396915879133
23366157 5 17606683797230418197
23503953 91 18343018921837473081
23557571 272 18341334409509134109
23559900 14 18269558247566945870
239999 70 18411144636340021534
25222932 49 17606688195013042547
2748010 2 18197773311111683388
3004659 81 18113900468143094541
312423 11 16298669378296429381
3286 77 17385714786059991764
350125 39 18408325510043951508
3680242 22 18259984838657804833
4340502 62 16271928246270970991
465052 167 17967816050183050770
495365 180 17203606004120430786
5104073 3 18268707221092569873
5374978 207 18260828215383878945
6823239 73 18341341002589869342
9709674 26 18410863182769835423

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.38
2.13
1.58
9.43
0.36
-0.71
-1.28
-3.04
0.1
0.62
-2.54
-0.43
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.555

> <PUBCHEM_SHAPE_VOLUME>
251.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
12555
  -OEChem-09031415243D

 46 48  0     0  0  0  0  0  0999 V2000
   -2.1715   -0.9826    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.5559    1.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -0.1628    1.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.4049   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -1.6934    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.0686   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.0690    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.2229    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -1.0855    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    0.1613   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    0.1245    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    1.2947    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.4101   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -3.2194   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -3.5530   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -3.9527   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    1.4586   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    2.5598   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.5487    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    1.0155   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.5424   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.0092   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    3.2726   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.8279    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.8998    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -0.4523    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.6592    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    0.0854   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.6973   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.0400    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.0739    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -2.1176    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -3.5400   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -4.1423   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -4.8460   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    2.3687   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    1.4363   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    0.6148   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    2.5127   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    3.4864   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.6808    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    2.7694    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    0.0432   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    4.5261   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.8005   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    4.0465   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12555

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
83
94
30
163
212
76
124
28
169
245
279
40
159
116
4
241
41
53
300
177
199
156
106
225
170
84
1
57
46
15
252
276
113
247
236
134
251
265
16
237
9
56
7
274
183
62
144
71
33
299
2
162
196
31
103
275
181
49
18
198
63
73
8
184
243
207
298
191
219
58
185
255
296
6
271
52
204
187
303
223
64
13
44
266
253
230
70
90
150
249
98
22
101
215
47
263
221
302
79
68
125
75
19
55
104
194
107
29
267
11
180
26
175
270
166
112
235
14
123
161
218
278
127
97
250
282
284
248
109
25
69
165
45
92
195
258
240
244
91
229
142
118
54
171
96
137
297
176
51
105
262
193
135
231
129
157
280
108
179
273
167
264
160
23
172
3
291
110
232
128
261
197
186
100
192
111
119
233
43
59
292
211
38
81
222
121
120
61
138
99
203
205
145
89
226
202
141
74
224
254
214
154
288
93
78
259
201
148
220
24
294
20
208
21
48
37
17
88
290
168
35
67
189
50
77
10
242
146
257
285
82
133
158
182
34
210
234
289
206
87
72
42
136
227
256
301
269
39
27
283
60
65
239
12
260
217
213
151
122
147
139
200
286
143
130
32
216
66
173
152
140
277
86
295
164
178
114
238
117
131
246
188
126
85
80
95
287
149
272
268
293
281
115
209
155
174
36
132
102
228
190
153

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.27
11 0.28
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.27
19 -0.15
2 0.31
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.71
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.15
8 0.4
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 cation
5 2 3 5 6 9 rings
6 12 19 20 21 22 23 rings
6 5 6 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000310B00000005

> <PUBCHEM_MMFF94_ENERGY>
53.9963

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18267320742068910860
10871710 139 17469890342539617445
11796584 16 12894807895250932333
12160290 23 17626660862249285466
12173636 292 17837773687814974014
12769317 202 18409729551694973984
12788726 201 17403731641655095490
12824470 246 11383019024026927928
13134695 92 18048878494213576207
13583140 156 17895189957600831891
13899415 180 17691672395103049535
14251764 38 18188202114158957973
14508225 48 17693389841056153926
14556957 393 17330596084046324326
15163728 17 18335435593982170829
15210252 30 17685788921161759404
15475509 35 10735583748553512469
15961568 22 17894633686342589765
16988056 13 18050277068677485261
17134986 127 18340210803415462458
17980427 26 17314208112336507858
20567600 299 18341321193995640769
21304303 282 17338675643172914674
21641784 216 17979062018875043935
21756936 100 17317048266977945216
21857420 4 17688020912660460540
21860390 5 18194954158776284181
22907989 373 17551796249363816926
23114952 82 18338797784960699913
23559900 14 18270675342991447787
238 59 18339068316044378845
26353 1 17337894632986905647
3057174 1 18201164337873592710
3060560 45 18341337755684127650
328310 1195 18261941947933351797
46194498 28 18337951169945335487
5281201 14 18267303132539407843
59444896 2 13389536502053740731
5969126 39 17477764581484371958
6287921 2 18338511937807678125
633830 44 17203055191728628145

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
9.19
5.17
1.55
11.41
2.12
-0.27
-9.54
-2.62
-4.68
-2.51
0.81
-0.29
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.561

> <PUBCHEM_SHAPE_VOLUME>
253.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
12492
  -OEChem-09031415243D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.7526    1.8644    1.1048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.9674   -0.4331 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.8912   -1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -0.1076   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.8142   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.1012   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    0.3015    0.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -1.9335    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.0860   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5235   -0.9192    1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2459    0.6864   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3400    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.1363    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.8631   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -2.1909    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.1505   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.3402   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.4305   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    1.5499    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.0299   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.0104    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.2505    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.7604    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.3372    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.1088   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.5840   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -1.8898    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -2.0235   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.4665    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.4804    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    2.2894   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.2209   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.6984   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -2.7820    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.9582    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.8249    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    0.8665    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.3859   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.1866    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    2.9670    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.7601    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -2.9244    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12492

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
7
13
33
18
3
30
4
6
1
10
21
8
2
11
19
15
12
23
17
5
14
22
16
28
20
34
29
26
27
25
32
24
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.27
16 0.54
17 0.09
18 -0.15
19 -0.15
2 1.45
20 -0.01
21 -0.15
22 0.18
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.42
42 0.42
5 -0.65
6 -0.55
7 -0.42
8 -0.98
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
6 17 18 19 20 21 22 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000030CC00000009

> <PUBCHEM_MMFF94_ENERGY>
24.5446

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341895199394841741
10366900 7 17458071452188670728
10912923 1 18408886230771747920
11045515 52 17894344488772250213
11315181 36 18334296487040232728
12107183 9 17616248083512140536
12236239 1 18411700976713398340
12403259 415 16558742417233736920
12596602 18 18343862217375946328
12616971 3 18187655690632932749
12670546 56 18410289212104373148
12788726 201 18272656723348269681
12839892 36 18059568057869805782
13167823 11 18408603651745868418
13533116 47 18334852797127435802
13583140 156 17967819366172154973
13631057 29 18116718606655644371
13760787 19 18412265004001932713
14251764 18 18342741811143523721
14341114 176 18337397015636543434
14341114 328 18411421674430847280
14849402 71 18337109086110931864
17349148 13 18410015454772138294
17834072 33 18335419071532866666
17844677 252 17561082522703320992
17857418 61 18335414664674966010
17980427 23 18412832382536687221
18222031 100 17703501194702722589
18927931 339 18202285818680768727
19050596 39 18410858732935647448
19377110 9 18411146839452535857
200 152 18261107482578470809
20511986 3 18336814330277059997
20645477 70 17313376808410151658
21033648 29 15194993908417844635
21054139 6 18334852861842257754
21065198 48 18337952294857482312
21709351 56 18259983751962649892
23402539 116 18341890796937046117
23557571 272 17203338796909091565
23559900 14 18113895013270923552
312423 11 18408895026875254588
3633792 109 18040703741778638063
4098825 35 17822280281164434359
474 4 17968101992659387868
5104073 3 18342459239890116488
573450 72 18342735195897011577
602551 16 17274814809351608950
67856867 119 18409448128548378508
7495541 125 17989201573240299080
8272917 22 18188497865653868170
9849439 229 17054165662193959793

> <PUBCHEM_SHAPE_MULTIPOLES>
425.92
13.57
2.12
1.28
2.05
0.11
0.19
1.7
-0.74
-0.82
-0.33
-0.09
0.08
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.795

> <PUBCHEM_SHAPE_VOLUME>
249.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
11683
  -OEChem-09031415243D

 60 63  0     1  0  0  0  0  0999 V2000
   -3.1584   -0.0658    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686    0.4667   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.3167    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -1.0196    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    0.5277   -0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8569   -0.7568   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6001   -0.5822   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2358    0.5489   -0.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0849    0.0029   -0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0744    1.6511    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.8465   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    1.8596   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.6838   -0.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1644   -1.4230   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.9824   -2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.8419   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.6748   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    1.7717    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    0.8650   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.8927   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.0812   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.8119    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.7506    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.2776   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.4511    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -3.2311   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.6022    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -0.6108    3.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.9891    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.3053   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    0.2389    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.4212    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    2.6029    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -2.8351   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.9024   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    2.2931   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    2.6059    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -1.4682   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1726   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.1754   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.2423   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.9147   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -2.7624   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.5912    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.7670    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    1.1236   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.3682   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    2.0678   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    2.4947    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    2.1752   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -1.6940    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    2.3379    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    2.9403   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    2.6187    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -3.4969    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -3.2189   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -4.0394   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.4122    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.2233    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.0408    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
13 0.14
16 -0.29
17 -0.14
19 0.45
2 -0.57
20 -0.14
22 0.06
23 -0.14
24 0.06
25 0.49
26 0.14
27 0.66
28 0.06
3 -0.57
4 -0.57
43 0.15
51 0.15
7 0.14
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 9 11 14 rings
6 13 17 18 22 23 25 rings
6 5 6 7 8 10 12 rings
6 7 8 13 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00002DA300000001

> <PUBCHEM_MMFF94_ENERGY>
92.6076

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335413600114063392
11370993 144 18337675187794076133
11552529 35 17488453260102804367
11578080 2 17244122849075107886
11595378 159 16845301488213459667
11796584 16 16588299471441929338
12107183 9 17625261905405913683
12403259 118 18259988171394475981
12403814 3 18113891672023686045
12422481 6 18339070511284213906
12553582 1 18342188781483498428
12596602 18 17489595575495724691
12633257 1 18342181119235208450
12788726 201 16773516568743322928
13140716 1 18055072326590638856
13224815 77 18335708251332740468
13583140 156 17676755522437558205
13631057 29 17630311159639429007
13675066 3 18261112962977787685
13944108 23 11593042104711554451
14251751 18 16370729257272829034
14341114 176 18341892970623176810
14341114 328 17774726458538728944
14739800 52 16415470541876717362
14790565 3 18196087979262943740
15081414 286 18130796650832603384
15163728 17 14116700660841329363
15188451 53 16733548337869227499
15196674 1 18342732975272241270
15788980 27 18260543450536130916
17349148 13 18186519934350736416
17980427 23 16558755641596868681
1813 80 17385730179138170908
20511986 3 17774139245850679340
20739085 24 18127155028938528005
21033648 29 18338527352455807013
21033650 10 14405192763293828323
21421861 104 18190448373585891282
21623969 137 18408608080215775602
21756936 100 16559037107650997259
21859007 373 17462832195349788661
22182313 1 18263073332550056180
23557571 272 17677040248879040676
23559900 14 17822864056518020366
26918003 58 17821725031085255584
2838139 119 15267058181804949872
3380486 145 18410292536556597757
341906 21 15123511359093235555
34934 24 18272358768049333054
3633792 109 17988071189556287549
392239 28 18202274840828775792
460360 51 18198639747517494625
465052 167 17821725040661432746
5081480 168 16771295521180430596
5104073 3 18338238146231885587
59755656 215 18341049632425331158
602551 16 16660651777435101786
7495541 125 16588311622273570484
7808743 9 15123513600912968867

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
12.47
2.41
1.8
3.43
0.78
-0.98
-1.33
-5.63
1.39
0.34
-2.14
0.09
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.847

> <PUBCHEM_SHAPE_VOLUME>
301.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
11289
  -OEChem-09031415243D

 48 50  0     0  0  0  0  0  0999 V2000
    0.8210   -3.0863    0.1910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3727   -0.4337    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    4.4658   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   -1.8532   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.3643    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.3820    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.9272   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.5272    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.6125   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.3269    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    1.4274   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.4542   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.5529    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.3442    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.6295   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.4715   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    2.7549    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.7219   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.5821    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.4166    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    3.2933   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.8029   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -1.6633    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -1.7737   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   -0.5088   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    5.0919    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -1.8176    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.2717    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.9178   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.4990   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.1405    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -0.3015    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    3.0438   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -0.5291   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    3.2173    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.7464   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -1.4970    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.8887   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -1.6347    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    0.3723   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.4440   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   -0.5123   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    5.3862    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    6.0114    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    4.4680    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -2.6780    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3253   -1.8914    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.8652    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11289

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.06
6 0.03
7 0.03
8 0.11
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 6 10 12 14 16 20 rings
6 7 11 13 15 17 21 rings
6 9 18 19 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002C1900000001

> <PUBCHEM_MMFF94_ENERGY>
119.389

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194404390742898566
102385 1 17977944588264224899
104564 63 18409727331386643103
10930396 42 18049693469227544112
11101153 10 18262528112776267532
11265709 11 18336265733956414969
11421498 54 18113609075860350043
11578080 2 17985001301425315622
11582403 64 14567562936809112509
11646440 116 18336835285586216307
12236239 1 17458338642151790038
12293681 4 18187655725683644715
12516196 113 18337106886005851691
12741549 16 17822284734707975261
12788726 201 18334849507161264786
13004483 165 18339642346902738349
13134695 92 18194398025289519173
13140716 1 18409729599256242417
13540713 4 17986678061237848478
13540713 5 17970057843451255090
13583140 156 14764630806826655042
13590594 115 18340206392906192089
13911987 19 18115321105854522942
14068700 675 18336261340621492700
14294032 229 18266469697777316273
14347332 77 18339357471114133302
14955137 171 18265619973173811739
15021287 119 18199187481330623607
15081414 286 18123180470857012265
15131766 46 15695725978585450344
15198563 99 18410294683508126453
15238133 3 18261120681815006823
15420108 30 17338986869277665752
15849732 13 17988364866604144991
16087824 20 18338798902496923725
16752209 62 18335125489275860002
17357779 13 18270102608785651039
17980427 23 14907909322752170283
1813 80 18341901843260791079
18365409 1 18266456504503031365
19301679 30 18337112271953318131
19427546 62 17546164104457335761
20600515 1 18198639906399577590
21033648 29 17704064123551099435
21041028 32 18337109068408082565
21236236 1 18410293575854189590
21285901 2 18059310806577151670
21304303 172 18412549808201114673
21424621 283 11098119055532182414
21641784 216 18187093840475645412
229495 10 14116972196767701516
23175994 123 18261109737879757215
23419403 2 17488721489284044009
23558518 356 18044658602871972970
23559900 14 15913045469132625522
23845131 108 17835236745313113081
266924 87 18338228259117501638
283562 15 18408039589559629762
3027735 51 18337106765767970594
345986 75 18041820879477437067
350125 39 18267305335747465042
3552219 110 17968674803214123436
469060 322 18261402126162431089
508180 173 18051094187207233165
513202 73 18267596722976061746
5171179 24 17987499567536972633
5969126 39 18413103970324082692
59755656 520 18122060893305332468
7226269 152 18334853918087337623
7495541 125 17605277479035368091
7808743 9 18265053527628740200
81228 2 18335422331043863720
9658208 31 17909844140790145284

> <PUBCHEM_SHAPE_MULTIPOLES>
539.91
11.73
4.73
1.39
11.81
8.11
-0.07
-8.13
0.48
-7.31
0.25
0
0.09
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.48

> <PUBCHEM_SHAPE_VOLUME>
300.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
11096
  -OEChem-09031415243D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.7840    0.2183    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.8181    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.2455    1.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6149   -0.2460   -1.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661    1.2563    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.2559   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.0195   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -0.4931    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.4937   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.2776    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.6977    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -0.6984   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.3573    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.7258    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    1.7251   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.3568   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    2.2049   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    3.0078   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.1145    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.5445    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.5452   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.1136   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -2.7247    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -2.6528    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -2.6531   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.45
11 0.27
2 -0.81
3 0.27
4 0.27
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 2 3 4 5 6 7 rings
6 2 3 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00002B5800000001

> <PUBCHEM_MMFF94_ENERGY>
15.5757

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17840005670522909544
12423570 1 11800931698337622548
12725867 57 18266730295086149909
13024252 1 14641959200806481526
137420 1 16896870692300660782
14817 1 12806491058089501961
15557651 10 17607807506228796221
16945 1 17257934793119071814
18185500 45 15765046711328677557
21922407 69 17910927426141824479
5084963 1 17697617832235890341
68250623 7 17978234850806514748

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
2.08
1.89
1.5
1.48
0.74
0
-0.61
0
-0.9
0
-0.18
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.802

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10831
  -OEChem-09031415243D

 56 58  0     1  0  0  0  0  0999 V2000
    0.1533    2.2585   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -0.3768   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.9807    1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7351    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.3368   -0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    2.1508   -0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.4923   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    1.0129   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.4039    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5628   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.9991    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    1.6106    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.7198   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.9262   -0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0443    0.6924    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.5107   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.5694    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    2.2393   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -3.8406   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.8233   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    2.7396    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -4.6122   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -4.3651    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    1.9101   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    2.8262    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    2.4114    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -5.9429   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -5.6959    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -6.4847    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    1.8761   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.1966   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    2.6115    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    3.3389   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    0.3710   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -0.3838   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    2.8267    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.1535    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    1.2258    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877    2.4998   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.6327   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.9437   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.7834    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3979    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.8718    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.7750   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.1635   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.4309   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    3.0789    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -4.2002   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.8180    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.5871   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    3.2163    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1525    2.4788    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -6.5573   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -6.1192    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -7.5207    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10831

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
307
190
200
113
205
317
206
310
233
129
270
215
238
287
107
178
202
219
194
225
157
275
123
240
256
269
292
198
179
32
255
204
56
273
227
245
168
131
220
332
103
327
115
265
333
294
45
50
261
148
154
326
150
19
100
12
303
263
41
199
228
323
322
293
57
159
280
284
311
135
324
232
244
213
295
97
235
257
306
66
250
319
140
239
301
166
283
155
309
34
43
313
78
192
16
300
53
83
246
288
120
42
183
96
224
297
304
110
55
211
171
86
149
315
61
174
22
336
133
264
84
73
185
203
268
195
290
229
249
127
28
247
272
125
337
30
291
217
282
7
62
3
305
118
252
137
335
209
165
108
289
95
187
122
279
242
197
214
98
267
147
222
37
146
91
193
8
9
20
302
77
271
93
262
36
153
210
260
124
143
145
162
182
49
266
11
321
254
68
299
226
201
298
285
181
82
128
80
241
15
172
236
334
170
156
278
189
25
258
119
340
21
51
221
218
196
10
114
237
191
112
58
248
64
60
308
296
33
243
177
223
23
180
39
102
230
134
281
101
70
46
160
126
158
314
328
121
188
79
54
251
151
184
312
6
69
47
152
31
65
94
234
136
13
81
176
286
161
89
29
18
208
338
167
142
87
276
132
92
186
329
277
212
169
117
138
144
17
99
75
85
24
163
339
318
116
207
88
71
274
90
325
175
164
4
141
231
104
316
105
67
63
35
106
27
216
259
38
331
52
26
59
330
109
14
139
48
111
253
173
72
2
40
130
5
320
44
76
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.43
13 0.27
14 0.28
15 0.28
16 0.78
17 0.78
18 0.12
19 0.12
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.57
45 0.37
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.55
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
6 18 20 21 24 25 26 rings
6 19 22 23 27 28 29 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00002A4F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.5171

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17905329885449750692
10319688 140 18050286969177774261
10815517 723 18124325062756997955
11135926 11 18337105654030895325
11445158 3 17753312189893603326
11488393 25 17829327982203132520
11524674 6 18334859411182094113
11719270 70 18263638485463614113
11991303 11 18260838132748020566
12293681 4 17980191208336289175
12977781 61 17916325960015908326
13692114 37 18340203085200871957
13968360 50 18263075531389097653
15629462 23 17982717864461185143
15775530 1 17838049669445033464
16993438 75 18128813234534579686
19319366 153 18270390582306512437
20028762 73 18197211439126903654
20505436 4 17917711246025563085
20587220 17 17696509229054569369
21344244 181 18269849639897293782
21365058 27 18411146809414424077
21796203 349 17189007539362539435
38695281 34 18409450258519211345
4461854 278 18265353840400362835
59025328 239 16835706359676425262
59755656 520 18410566289034846004
6669772 16 18340491050079123206
6691757 9 18342183271858226376
9658208 31 18341330080688904816

> <PUBCHEM_SHAPE_MULTIPOLES>
558.39
12.4
9.79
1.38
7.16
26.26
-0.06
-20.8
0.61
-9.04
-0.5
-0.1
0.35
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.976

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10770
  -OEChem-09031415243D

 42 43  0     1  0  0  0  0  0999 V2000
    1.4189   -1.5888   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.2952    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.2292    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.0774    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0125   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.5134    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    2.2030   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.6791    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.7716   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.8465   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.0399   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822   -2.6881   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -1.0244    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.0026    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    0.2275    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.6847   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.1872    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.6444   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.8956   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    0.3251    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    0.6107   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.4202   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -1.2463    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.0086   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    2.9358   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    2.7041    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.0897    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528    0.3457    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    2.6370    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802    1.4042   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.9576    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.1221   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.3607    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.8072    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -3.4901   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.9631   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -3.1130   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.3200    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.5186   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    1.3824    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    2.1985   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    2.6432   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10770

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
91
53
33
85
52
46
96
101
4
123
67
105
58
131
113
89
73
74
80
72
122
10
108
55
65
126
115
77
69
130
81
17
116
87
44
26
132
90
94
92
129
25
114
135
2
54
121
106
12
28
111
68
66
6
31
24
82
23
70
117
104
43
49
107
97
112
57
99
50
109
45
136
86
3
35
102
8
60
125
59
63
34
83
93
7
64
88
9
27
56
51
32
78
15
98
16
37
128
47
30
22
38
29
71
14
39
133
48
79
95
134
118
120
119
110
19
36
5
11
76
61
21
20
18
41
40
84
100
62
127
75
103
42
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.27
11 0.28
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.9
31 0.36
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 14 15 16 17 18 19 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002A1200000001

> <PUBCHEM_MMFF94_ENERGY>
34.0289

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18060138747369722345
10670039 82 18271540697360847484
11552529 35 16952820724802871818
12363563 72 11314310520726822791
12403259 118 18261105300919843769
12555020 224 10015580568007090161
12596602 18 16732703882726735217
12633257 1 15864354691907353284
12892183 10 17458626679558701091
12978246 48 18335706065269123157
13583140 156 17168688765985803911
14123255 52 18341330067349808990
14123256 34 8430315774687768737
1420 369 7853857186963167369
14251764 30 12318872817644770509
14251764 38 18049156662524515397
14341114 328 17821450183322191169
14576447 43 11383838181986425240
14774955 27 18410569561852257149
15183329 4 12175633845603929867
15188451 53 15141254277748011169
15342168 16 18341612586330626935
15342816 4 10375602516316762104
15961568 22 18261398832139247949
1601671 61 18412545413906252032
17834072 32 18341331179662280308
1798214 20 10807938158621307864
1798214 55 18343301465770488348
18222031 100 12757152385100960755
18785283 64 18267021657115161966
19784866 240 9151178666290026039
20369508 70 7925615697006624231
20403669 9 8286201660517098225
20645477 56 17987804153969657102
20715895 44 17756132398532942869
20832881 197 8718825388770732695
21452121 103 18409166571924668918
21503847 285 18114464474837721146
21756936 100 18116436036857268602
23403322 49 9511458927266680953
23559900 14 18050852113749363711
2838139 119 18341043094915588900
3057174 1 17632577115375152511
314173 85 12324236157121765383
3472631 163 18200594834069082996
351380 3 8935003672046961176
38570 142 17024617674988159844
465052 167 8214134179475030593
474144 1 17241631556862738557
4921388 177 15625932192794400013
5104073 3 18042413439541987065
7808743 9 18340204219114643968
7970288 3 8070034367240189288
960060 61 13326855543488299824

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
12.49
2.54
1.3
5.01
0.61
-0.03
-9.87
2.08
0.28
-1.02
-0.76
0.36
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.596

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10767
  -OEChem-09031415243D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.3831    0.0501   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.1762   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.5287    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.5751   -0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6634   -0.6168   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3607    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    1.5422   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.0757    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -2.1686    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -2.5419    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.9682   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.3006   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.8718    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.8706   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.2444    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.4980   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.9404    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.1634   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2206   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.1297    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    0.6734    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.5311   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.1283   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.7186   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.3780    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    2.8531    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.5608    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.5394   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -3.0325    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.5138    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -3.1912    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -3.1690   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -2.0701    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.7919    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.3181   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.6780    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.4190   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.4285    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10767

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
29
26
22
19
45
18
34
37
43
39
40
8
36
42
23
25
31
33
38
12
14
24
4
3
21
17
28
44
9
20
30
15
5
27
6
7
13
41
2
11
35
32
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.27
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
3 -0.81
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.28
5 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 8 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002A0F00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17986950937093465674
10618630 7 18337112392301462255
11132069 177 18408324358649252977
11471102 22 18060700628208544062
12346177 29 18336259068219815343
12363563 72 18187931754056358515
12382932 28 18343022151373298272
12500047 106 18116986694134416572
12633257 1 18266451019496471186
12932764 1 17749105544009444968
13140716 1 18341328899371886146
13214271 11 18202278087481276716
13296908 3 18343018878808646302
14178342 30 18411698759987878562
14289901 80 17631999936410680688
15885798 251 18264496255437136827
16945 1 18127134297300240877
18186145 218 18337951169681591092
19107657 162 18413668019815661182
19141452 34 18340488975842462391
200 152 17845638339916930885
20281475 54 18335706022766946630
20361792 2 17022907856226955604
20645477 70 17973997651005723583
20871999 31 18259705592605525270
21065199 12 18202562882483271810
21501502 16 18263373623351611868
221490 88 18343586210066721830
22721475 48 18264495146665544259
23419403 2 17980171383126056973
23559900 14 18340477963029097560
23598291 2 17822023016127288244
2748010 2 18342735204734827358
5104073 3 18271517625107121002
81228 2 18187931728497148731
8809292 202 18339364050597277166
9709674 26 18202003179351280374

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.73
2.53
1.09
4.62
0.66
0.19
2.5
-1.26
-2.75
-0.33
-0.3
-0.27
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.609

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10745
  -OEChem-09031415243D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.7085   -1.1426    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.9947   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.0682   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.5362    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.0316    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.1924    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.9742   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.1286   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.8947    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.2791    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -2.1135    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.6677   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4344   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.8337   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.4193    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    0.5140    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -1.5799    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.5987   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.4250   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.2726    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.1415   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    3.3183   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -2.7921    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.2142   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.7509   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -3.3129    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    1.4126    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.8186    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.3302   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -0.2438   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    3.4981   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    4.2071   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    3.1311   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    3.1986    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10745

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
89
181
154
132
26
141
99
41
113
21
147
74
62
159
50
65
155
60
116
209
191
219
63
28
160
40
24
58
211
108
146
227
190
75
222
188
199
208
39
25
96
200
31
215
177
6
142
192
206
164
66
111
133
81
176
35
112
127
92
29
138
80
225
110
195
86
67
102
84
173
69
210
163
165
82
72
53
203
229
216
118
184
44
234
47
179
143
68
126
120
109
34
104
197
91
223
70
100
174
64
4
117
207
85
77
153
106
27
123
59
180
139
201
185
150
220
170
175
37
230
79
16
202
71
97
42
161
136
46
115
107
149
83
158
140
54
20
129
224
131
156
78
2
122
30
128
114
18
8
228
231
217
152
167
87
105
193
11
76
22
52
57
134
51
145
48
93
38
9
186
73
151
5
135
17
55
178
125
45
194
15
187
10
33
3
56
168
119
23
169
182
204
61
7
162
171
218
43
233
148
12
166
172
90
14
144
183
103
19
196
221
130
226
212
101
13
205
189
49
198
213
95
32
94
88
124
98
121
157
214
36
232

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 0.09
11 -0.15
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 0.63
21 0.66
22 0.06
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.57
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 20 anion
6 7 8 11 13 15 17 rings
6 9 10 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000029F900000001

> <PUBCHEM_MMFF94_ENERGY>
77.2451

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201998841903660127
11578080 2 18124000564581329313
12236239 1 18411697660271067871
12507557 5 18408881832477180331
13009979 54 18200884967699596242
13134695 92 18040995120712432942
13224815 77 17846223305820009011
13583140 156 17968672514586956481
13965767 371 17262454906948703688
14787075 74 17330562453966657135
15375462 478 18060411391862043174
17349148 13 18202278078817521799
17492 89 18342178856067947543
17980427 23 18059849519950889184
18335252 114 17972018268615479021
18681886 176 18201714094072595398
192875 21 18410291397841553433
200 152 18411693292669077687
20715895 44 18125437506758161741
2255824 54 18334297617054501142
23402539 116 17916854743425465279
23419403 2 17910352248327191392
23557571 272 16845298198289615907
23559900 14 18340196479314713787
238 59 18115882952011177352
312423 11 18270132300037213675
4409770 3 17396409517026179972
474 4 18116713113191531812
67856867 119 18339915038660532244
6992083 37 18195534679372438762
7097593 13 18267305330845771339
7471813 234 18200295715044661806
7615 1 18413395323588306883
84936 182 18195247947493251964
9971528 1 18410006616378679094
9981440 41 17758675938015062448

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.1
3.02
1.35
3.24
1.91
-0.18
-2.56
0.53
-2.17
0.08
0.26
0.5
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.871

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10666
  -OEChem-09031415243D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.0674    1.2235    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -2.0158   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.2363   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -2.3442    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.8212    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.8337   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.4709    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    1.5469    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.8638    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.0053   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.4816   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.5033    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    2.3087    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    2.8956    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.5204   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.0715   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    0.3695    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    2.3061   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.7809   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.5916   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  3  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10666

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.3
11 0.28
12 0.49
13 0.15
14 0.15
2 -0.57
3 -0.47
4 -0.56
5 0.08
6 0.62
7 0.08
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000029AA00000001

> <PUBCHEM_MMFF94_ENERGY>
31.4444

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337677541103741366
12138202 97 18260824869598924791
12423570 1 11077475574248639129
12524768 44 18127136272937828158
13380535 21 18339377270211319078
13380535 76 18340198579664426270
161256 15 17980764057972854425
16945 1 18339927013224805208
193761 8 18411138077571454504
20588541 1 18340206280582901532
21040471 1 18338517430569702304
21501502 16 18265619955671792729
2334 1 18195808689886185232
23552423 10 18189618413577857160
23559900 14 18343308033967493796
2748010 2 18268989954742864140
5084963 1 17986119719251137258
528886 8 18411976923539711008
63268167 104 18197773293710657497

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
3.83
2.42
0.68
1.07
0.67
0.05
-0.15
0.58
-1.12
-0.01
-0.16
-0.13
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.304

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10621
  -OEChem-09031415243D

 77 81  0     1  0  0  0  0  0999 V2000
    3.4756    0.0511   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -1.9432    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -4.1175    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -2.8194   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.3495   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.6248   -2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.8741   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -2.9867    3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.7317    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -3.4208    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    1.7749   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.7043    2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    4.4151    2.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956   -0.7086   -2.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236   -1.1964    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.2695   -0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0268   -1.5315   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4834   -0.4727   -2.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1894    0.9377   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1581   -2.1987    2.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3505   -2.8244    1.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0738   -2.1683    1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3561   -3.5520    1.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7511    1.0581   -1.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1489   -2.2438    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -4.1148    0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2793   -5.5538   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    2.6478    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.0785   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.3737    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5198    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.6681    0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1487    3.2646    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    3.0370    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    3.8347    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.6298    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    1.0311   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.1998    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.2758   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.3866   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    0.6892   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -0.1420   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -0.4075   -4.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3657   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -1.5352   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.6387   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.2150   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -1.1809    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -2.9849    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4457    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -4.2227    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.9562   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1320    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -3.2765    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -3.5159   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -5.6312   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -6.2125    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -5.9343   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -2.8315   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -0.4657   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    1.6394   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -2.9346    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.8565    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.8408   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.4130   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    3.9598    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    0.9939    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.9427    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    3.7335    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.0139    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    1.9298   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    4.7960    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    0.9262   -3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -1.2511    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.6597   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.7787   -4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -0.9415   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 22  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 35  1  0  0  0  0
 12 72  1  0  0  0  0
 13 36  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 74  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 70  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10621

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
277
121
225
143
205
174
76
141
310
130
196
117
108
155
210
297
222
61
188
319
315
208
18
274
197
44
257
298
183
312
35
41
215
323
58
51
262
209
303
1
301
325
128
68
320
284
299
203
66
90
177
329
231
214
175
317
240
99
94
247
280
296
179
167
62
311
271
273
161
202
154
324
229
107
224
103
260
204
264
156
145
110
237
321
232
199
314
118
180
218
67
97
45
223
102
191
255
112
95
241
57
305
253
322
250
116
168
198
83
242
23
72
328
287
220
300
70
73
137
290
178
125
318
195
129
278
10
152
270
227
252
233
279
219
187
138
254
256
115
151
56
245
316
158
149
162
283
81
281
221
105
60
201
212
181
309
39
169
234
59
131
291
93
249
78
120
192
261
139
82
236
272
166
165
92
96
148
326
217
306
86
74
4
244
294
164
295
87
119
190
171
134
258
263
182
235
55
142
200
157
114
216
228
127
144
71
84
101
113
146
122
248
80
226
259
308
288
193
163
43
194
238
211
25
38
292
124
268
159
33
29
176
207
251
13
111
172
53
327
330
170
65
2
275
89
246
46
293
304
265
285
313
52
104
135
20
269
160
28
150
189
266
15
91
40
109
206
185
173
7
230
136
243
133
54
6
14
184
77
123
302
69
8
100
186
63
126
276
42
47
85
37
19
106
98
79
22
239
75
34
64
267
32
31
16
48
286
289
153
282
30
17
11
147
26
132
9
213
50
5
21
27
88
49
140
307
36
12
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.36
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 0.08
31 -0.15
32 0.42
33 0.09
34 0.06
35 0.08
36 0.42
37 -0.14
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.36
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
73 0.15
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 30 32 33 34 36 rings
6 28 29 30 31 33 35 rings
6 3 20 21 22 23 26 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_CONFORMER_ID>
0000297D00000003

> <PUBCHEM_MMFF94_ENERGY>
143.3033

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18337380552732031701
10622 236 18122905331146447926
10771551 21 18334857160840361326
10985338 1 16256934326710818853
11170278 133 18042103432986980135
11285246 1 18411419526879049437
11513181 2 17910970040929246246
12124843 1 18408323254827029886
12156800 1 16048105233996799667
12355185 1 18343016718181718455
14040221 126 16833710720650810055
14931854 50 18334579010189443726
15001296 14 17913462874591809463
15274700 21 17750243659542301875
15351339 4 18336543815861450442
16067689 391 18054533326040207078
17138139 8 18340484470115547516
20764821 26 18336552723565600242
20775438 99 17913465098773302391
21133410 62 17968107369942085937
21344244 181 18267861873467389071
238918 7 17333077032801155112
3298306 158 18042105687860153441
3383291 50 18412267250665993378
3534868 343 17834370351994501463
437795 51 18260834808971003091
4403749 210 17118021367471496904
44344687 77 18341895242982779271
44802255 64 16661226813911907270
45266715 3 18125979793275593429
50080093 196 17543077775175672690
50150288 127 17770240266192588569
508706 21 17753334458676534426
66674814 147 18261402096519841372
6669772 16 18124010572186925281
86090 222 18189606310750433585

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
12.97
7.04
3.29
3.61
1.97
-0.51
1.96
-17.16
-1.81
6.01
1.81
0.23
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1720.27

> <PUBCHEM_SHAPE_VOLUME>
432.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10607
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
   -1.0630    3.9737    0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.9453    2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    2.9789   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -2.6359   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -1.6656    0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -2.0603    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.8384   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.1981    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.4168    0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2502    2.2964   -0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3115    0.8357   -1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0357    2.0739    1.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6461    0.2163   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.8313    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7864    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    3.0769   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.0300   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.9528   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.1830    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.5147   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.9622    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.0318   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.6489    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.3983    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -0.7810   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -1.4645    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.7270   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.3533    3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    0.1550   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -3.5669    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.7716    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.8752   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.8287   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    2.8800    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    3.9819    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    4.5912    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -1.4029   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.6062    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    1.1261    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.4799   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.6176    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -3.6868   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -2.6952   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.4634    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -2.0140    4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.0688    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955   -0.0265   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.1543   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.0932   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -4.0149    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -4.1088    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.6512   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10607

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.06
11 0.29
12 0.42
13 -0.14
14 0.28
15 -0.14
16 0.66
17 -0.14
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 0.56
28 0.28
29 0.28
3 -0.57
30 0.28
37 0.15
38 0.15
39 0.4
4 -0.36
40 0.15
41 0.15
5 -0.36
6 -0.36
7 -0.36
8 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 9 10 14 16 rings
5 4 5 20 21 27 rings
6 13 15 18 19 20 21 rings
6 17 22 23 24 25 26 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000296F00000001

> <PUBCHEM_MMFF94_ENERGY>
123.1023

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.235

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18262793111240487484
11582403 64 16173889295506051269
11640471 11 16698649954620073077
12156800 1 17767092355801450513
12160290 23 17835553451489457892
12293681 25 18266716117388400885
12363563 72 18410582790082802326
12788726 201 18190456065138893707
13134695 92 18271801384415985325
13140716 1 18342183236638598892
13544653 18 18342458132152427062
13911987 19 17468511508336654884
14022347 108 17894901941035325293
14251740 79 18116994368992905276
14844126 61 17983281643817911102
14856354 85 15871632543781923000
14866123 147 18051413963842607883
15484559 13 11471412449156990531
15927050 60 17333936352651482855
16752209 62 17749940055986207445
17357779 13 18411694374794692340
17980427 23 14045740439542816939
19315092 285 16987134223389308767
20600515 1 17386834170612274964
23419403 2 16772078407497164312
23559900 14 18259978305812009460
25019877 29 15967035549038093815
3027735 51 18120941607168408931
3380486 145 18269270325796707966
3383291 50 17260474669254174582
35225 105 17691161173703469450
463206 1 18188214306996761418
484985 159 17768267716905659482
5252454 2 9655283831541233926
5309563 4 18413109484946715270
57527295 17 18048002261019115631
59755656 520 17690001137433981820
70251023 43 18271800190378166470
7288768 16 15260545958927621576
81228 2 18335423409107542060
9981440 41 17268332935372310126

> <PUBCHEM_SHAPE_MULTIPOLES>
570.43
8.66
4.43
2.09
1.29
2.87
1.51
-9.31
-1.98
-0.32
0.58
-1.19
-0.35
2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.789

> <PUBCHEM_SHAPE_VOLUME>
305.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10428
  -OEChem-09031415243D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4864   -0.9229    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.1980   -1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    1.1114   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.2322   -0.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9349   -1.1878    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.0710    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.7712   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    0.8418    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.4275    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.8313    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.1792    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.3040    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.0139   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -2.7243    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -1.9767   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.8975    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.8520    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.2540    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -0.3595   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
19 0.4
2 -0.68
3 -0.57
4 0.28
6 0.06
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
6 1 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000028BC00000002

> <PUBCHEM_MMFF94_ENERGY>
18.6947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 14274557656461795088
16945 1 18124320406521305651
18185500 45 18057029212469435499
21040471 1 18411703213795150344
23235685 24 18410292518896803848
241688 4 17042610816870906930
24536 1 18411407415039178026
29004967 10 18119816806893915875
5084963 1 17968368060896862874

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.67
1.58
0.85
0.08
0.54
0.23
-1.03
-0.16
0.31
-0.14
-0.34
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.215

> <PUBCHEM_SHAPE_VOLUME>
98.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10302
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
    2.5470    1.4604    0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -1.1832   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.0203    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.9910    0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9626    0.4006    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9360   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.8310   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -1.0440   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    2.0104   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    1.1946    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.4576   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.6688    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.6560   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    2.1995   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -1.7971    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.5204    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -2.4651   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -2.4883    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.5951   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -1.7365   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    0.4316    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    2.4268   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    2.8515   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.5730   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    2.2297    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -2.4952   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    2.8937   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.5238   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.7762   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.0724    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.1600    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -2.6479    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.28
15 0.28
2 -0.36
21 0.36
25 0.15
26 0.15
3 -0.9
4 0.41
5 -0.14
6 -0.14
7 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000283E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.7514

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411134736224418477
10967382 1 18268710700158406203
11206711 2 18199465656959554437
12251169 10 18411980226306388066
12932764 1 18334586715149600085
13140716 1 18341613685320021857
13380535 21 18269285701605456808
13380535 76 18266740362621289026
14325111 11 18412827992784269313
14576447 43 17626932429232245119
15219456 202 18410008823379848501
15375462 6 18335422421322702957
15442244 35 18338796715334456202
15536298 74 18272653472005090034
15775835 57 18270973447896658393
16945 1 18126573322899848279
17844478 74 18261685843496925649
18186145 218 18342464707372836556
200 152 17774705495045807439
20511035 2 18201145612079522790
20645477 70 18411979169992554567
20711985 365 18411696560990977023
21501502 16 18341613741291798255
21501925 9 18341320146044238906
21524375 3 18124599940610992692
2255824 54 18261115184072309850
2334 1 18341612663112530200
23366157 5 18114181960774161478
23463225 33 18412262830927848362
23532345 88 18334574650876720100
23552423 10 18408885156898126370
23559900 14 18129098910601384230
2748010 2 18342458148894335589
3071541 158 18336830762916782764
5104073 3 18413111675796170683
5255222 1 18128530655698382873
57096353 35 18198903810743877351
57177213 63 18191028009086168164
58051976 378 18268710678689293012
7364860 26 18343585170462849656
74978 22 18336823100267741662
8809292 202 18408891728430503363

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.86
2.4
0.8
0.45
0.43
0
-0.11
0.03
0.83
-0.32
0.04
0.07
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.032

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10237
  -OEChem-09031415243D

 44 49  0     1  0  0  0  0  0999 V2000
    0.3395    1.2896    0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    2.4536   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    0.8616    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.8564   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.2210   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.0446    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.2598   -0.5011 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4885   -0.8022   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4096   -0.1567    0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.4115   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -2.9616    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.3442    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.7704    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.4236    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.7709    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.8993   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.8366   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.9662    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.8629    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    1.2361   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.6324    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.3290    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    0.7863    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.4028    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -1.6233    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    2.2090   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.2131   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.3819   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.3972    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -2.6121    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -4.0327    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -3.1015    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -3.4027   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.6314   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -2.3886   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -2.6939   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -3.9106   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -1.6740    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.5760    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -2.5489    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    2.4016   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    2.9046    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    1.6175    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.4449   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10237

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.14
11 0.27
12 -0.14
13 0.14
14 -0.14
15 0.09
16 -0.15
17 0.27
18 -0.15
19 0.63
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.08
24 0.08
25 -0.15
26 0.56
27 0.56
3 -0.36
34 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.36
6 -0.57
7 -0.81
8 0.41
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
5 1 9 14 15 19 rings
5 2 3 20 22 26 rings
5 4 5 23 24 27 rings
6 10 12 16 18 20 22 rings
6 14 15 21 23 24 25 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000027FD00000001

> <PUBCHEM_MMFF94_ENERGY>
80.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760371389689147931
10906281 52 18200047144028728969
11014199 57 17616534394654323814
11135926 11 18335125498356418158
11578080 2 17272556481271659960
12107183 9 18117548531718137090
12236239 1 18186521008044970824
12403259 415 18060132180628386651
12788726 201 17845938416302458016
13402501 40 18410012100730013333
13785724 45 17689713061161777946
13944108 23 17763176943598879653
14341114 176 18334863792481031697
14790565 3 18337956671002577360
15099037 51 18413670214221949174
15196674 1 18409729560258450410
15238133 3 18261399953299135662
15927050 60 18408603651731155258
1601671 61 18410572868824171960
16087824 20 18266179439603216449
17349148 13 12103848985793751882
1813 80 16370727023889835110
18608769 82 18336550525254897379
20775438 99 16405015513525676551
21033648 144 18335971047924442789
21033648 29 17988911310433206656
21133410 127 17753599450234584405
21133410 171 17115729869623513506
21236236 1 18412262874368430551
21279426 13 18339365149855879558
21421861 104 17750219336835997730
23227448 37 18410855511694643582
23558518 356 17899694849506604882
23559900 14 18343015631898208648
293599 30 18410575076162886624
3004659 81 18261394400223276922
3298306 158 18343306937596208438
335352 9 18410855447886780014
34934 24 18410007750249856970
350125 39 18410576232068297499
3545911 37 18410013238521800393
3680242 22 18188766146449134034
4073 2 17895481422876915338
4214541 1 18409167735718199553
4340502 62 16805608036187585234
474 4 18270398274914679659
5104073 3 18261385685301773250
5265222 85 18267879461437250046
6138700 20 18197218044881810246
6287921 2 17682120216032707940
6328613 192 18409172134034294652
70251023 43 17553187114425291502

> <PUBCHEM_SHAPE_MULTIPOLES>
515.45
12.34
3.23
0.86
2.68
0.67
0.22
-6.91
-0.01
-1.49
0.3
-0.19
0.45
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1182.192

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10235
  -OEChem-09031415243D

 28 30  0     1  0  0  0  0  0999 V2000
   -2.2854   -2.0866    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.5140   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1880    1.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.1482   -0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718    1.2110   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    0.1294   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.5789   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -0.9239    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.4165    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.8347   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.7857   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.9190    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.4393    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.1659    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -1.9468   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1496   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -0.0173   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.4187   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.0917   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -2.3174    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.8354    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.7405    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    1.7789    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    2.1913    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.3488    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    2.8387   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.2409    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1100    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10235

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.03
11 -0.15
12 0.62
13 -0.15
14 -0.14
2 -0.47
25 0.36
26 0.15
27 0.15
28 0.15
3 -0.9
5 0.14
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 3 donor
6 2 10 11 12 13 14 rings
6 2 4 5 6 7 10 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000027FB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6782

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.993

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18040990760861639618
12251169 10 18409157797137529056
12326174 3 15357699716827508644
12382932 28 18340483460528986953
12423570 1 8276538113139728996
12524768 44 18411425016047272117
12696612 119 18410289237594511160
13538477 17 18040723566872760015
15775835 57 18410018727537386544
15852999 172 18120342437997834621
16945 1 18338520720577818213
17804303 29 18267584611431530994
17990270 104 18410016562878975126
20361792 2 16298657292363901402
20511035 2 18343300331904351838
20588541 1 18053386500540293198
20653091 64 17822292426619822702
21501502 16 18411700997465444453
232386 152 18334295323367937022
2334 1 18266745855805254935
23388829 49 17765985486989556743
23419403 2 17329090087764386493
23552423 10 18042979837736890069
23559900 14 18054799386721858766
2748010 2 18340211889857494231
5084963 1 18270972236615537205
5337951 7 17916311545414688772
53812653 166 18125721179982213153
7364860 26 18412269466868929900

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
4.11
1.97
1.05
1.33
0.23
0.03
0.16
0.7
0.55
0.02
-0.79
-0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.542

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10219
  -OEChem-09031415243D

 75 79  0     1  0  0  0  0  0999 V2000
    3.8868   -3.4617    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -2.8525   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.9109   -2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -1.7050   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    2.4946   -0.3848 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6933    0.5049    2.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.9220    0.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3600    3.2534   -0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4263    1.2481    0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792    0.8238    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    3.5868    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.4640   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.8831   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    4.4180    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    0.1392    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.1986    0.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0012    1.8533   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    0.4447   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.2856    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    5.6877   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.1843    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.5773    3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -0.5715   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.7316    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.6758    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.1874    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.8829   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -0.3754   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148   -1.1921    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.8466   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -1.2483   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -3.8226    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844   -3.5488   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -2.1237   -3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188   -0.7382   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0965    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.1311   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.4539    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.0747    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    0.5529   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    4.4820   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    3.8101    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.2943   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    2.2447    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.8587   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    2.9697    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    4.1999   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    4.5895    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.6375    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.9267   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0795   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.3677    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    6.1242   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    5.5182   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    6.4426   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.4517    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.3753    4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.5239    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.3332   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.1932    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.5728    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.0877   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.5137    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -4.8676    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -3.7233    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -3.2020    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -4.2905   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -4.0679   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.8557   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9669   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251   -2.0223   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.3087   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0482   -1.2555   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.0068   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -0.2472    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 28  2  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 0.27
13 0.27
15 -0.14
16 0.41
17 0.14
18 -0.14
19 -0.14
2 -0.36
21 -0.15
22 0.27
23 -0.15
24 -0.14
25 0.14
26 0.08
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 0.28
33 0.28
34 0.28
35 0.28
4 -0.36
5 -0.81
52 0.36
56 0.15
59 0.15
6 -0.9
62 0.15
63 0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
6 15 18 21 23 26 27 rings
6 19 24 28 29 30 31 rings
6 5 7 8 9 10 11 rings
6 5 9 13 15 17 18 rings
6 6 16 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000027EB00000001

> <PUBCHEM_MMFF94_ENERGY>
131.4143

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.045

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14979688679912662675
10622 236 18271803497486809147
11135609 149 18266715000802853453
11135926 11 18119548749912599956
117089 54 18056211167968032166
11991303 11 17755585936468367389
12107183 9 18197794219356080177
12166972 35 18059291071655749361
12342043 65 17388845229430424721
12633046 712 17898315985270207369
13533116 47 18271246113679147976
1361 2 18338794644864781370
13690498 29 18193576471276516540
13911987 19 17899719017968815412
14340393 91 18337106757489174605
15183329 4 18260829311075254313
15320294 125 17203611514990435239
15361156 5 18119551872226879500
15721738 15 17604419700466455154
16628084 112 17753893809958863329
18393751 57 10735875063046947281
19301676 85 17256528517695139791
19304144 158 16374687649736805228
19315092 285 17917990594550065160
20775438 99 18052515944992735102
20775530 9 18265623095888829768
208703 8 18341895143639778430
21033650 10 15719396113724895521
21133410 171 17611702844335694722
21458453 9 12607114197043556525
21703447 108 18410285909665276944
23559900 14 17387129982685931821
23569914 152 17612559286816202455
24771750 20 17176325123217716109
25269216 80 14707792700370054979
314194 84 18340491161410746584
34797466 226 16950564445158669109
3729539 64 18260263045370599043
3882209 13 17318704904283257962
397830 11 11671775022861429453
4015057 19 18262801890659348097
44880168 125 17624708855785243298
46194498 28 17097222850673913133
504843 32 17040917040958324644
513202 73 18269282274274373884
5309563 4 18409736119095400706
59025328 239 18270948137570389981
613672 6 18333728044171826032
6201460 15 17630308964447353135
70251023 43 18410854339606298312

> <PUBCHEM_SHAPE_MULTIPOLES>
686.84
17.93
5.54
2.22
12.49
5.72
-0.19
-19
7.48
-8.09
0.83
3.61
-2.06
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1465.176

> <PUBCHEM_SHAPE_VOLUME>
381.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10154
  -OEChem-09031415243D

 45 48  0     1  0  0  0  0  0999 V2000
    0.5478    2.8277    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    4.0147    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    0.4095    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.2252   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.3180   -0.2740 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5911   -1.6726    0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6540   -0.1422    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.1469   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    0.5138    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -1.7314    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    0.6051    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.2720    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.4578   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.1064    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.0086    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    1.9109    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -3.7681   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    2.6537    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.1544   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.4954    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.2092    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.5310   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    3.2016   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573    1.0942   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.9343    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.9414   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -3.2276   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -1.8120    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.2642    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    0.1824    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.2207   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    2.4124    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -4.0258    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -4.2659   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -4.2061   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -3.1891   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.5005    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    4.2803    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    2.3227   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    3.7198   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    3.8842   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -1.6563    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.9211   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.4091   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.5029    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.27
12 0.14
13 -0.14
15 0.08
16 -0.15
17 0.27
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.08
23 0.28
24 0.28
3 -0.36
32 0.15
36 0.15
37 0.15
38 0.45
4 -0.53
42 0.45
5 -0.81
6 0.41
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
6 13 14 19 20 21 22 rings
6 5 6 7 9 10 12 rings
6 6 7 8 11 13 14 rings
6 7 9 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
104

> <PUBCHEM_CONFORMER_ID>
000027AA00000001

> <PUBCHEM_MMFF94_ENERGY>
95.306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124854808719278562
10411042 1 18123187076332259471
10498660 4 18410013217516215588
10616163 171 18412546530834813822
10670039 82 18335995237797354532
10906281 52 18342188743519629189
10967382 1 17762900265925577907
1100329 8 18337392772467467123
11578080 2 17314203675139503388
12035759 4 18119553130335909996
12173636 292 18194680358996120421
12403259 226 18343013359438060978
12553582 1 18338811120765822615
12633257 1 17981888532282682720
12788726 201 18334289877096029882
13140716 1 18196374934242767337
138480 1 15745006669040779809
14081887 123 18341599421881363944
14223421 5 18341610387070091714
14787075 74 18042404819104896882
14790565 3 17328591029892848217
15042514 8 18265333893675544698
15196674 1 18412262796473209946
15927050 60 16683450447431828884
16087824 20 18411417303256731741
16945 1 18410864260969877469
17357779 13 18339905070468778093
17492 89 18409166572041428306
1813 80 17676490561636494214
19591789 44 18051133592646189923
20028762 73 16038318626790470638
20510252 161 18271242708028512697
20642791 178 18117848917245752549
20905425 154 18052831526430844045
21267235 1 18410864277812610770
2334 1 17907299102389799781
23402539 116 18269545062307484407
23557571 272 18271815605437297822
23558518 356 18261962847085640032
23559900 14 17983010043092339566
238 59 16097670676958945517
2748010 2 18050859814519665197
335352 9 17979355261623951030
34934 24 18410005542246614395
350125 39 18412826855361740882
5104073 3 18341329990241137906
81228 2 18335430019198795651
9709674 26 18199468753631254166
9925002 15 17339263937591505558

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
7.85
4.39
0.76
5.81
1.67
-0.09
-2.83
0.86
-2.34
-0.7
0.18
0.15
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.165

> <PUBCHEM_SHAPE_VOLUME>
250.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10143
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
    0.9248    2.4011   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    3.8097   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.1699    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -0.3750    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.4058   -0.1971 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6002   -1.8631    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5167   -0.3385    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -2.4976   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.4338    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -1.6734    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.2890    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.2273    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.9132   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.5438    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.6924   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.8268   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -3.8361    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    2.4523   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.0413    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -2.7263   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.8605    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.2002   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.6679   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    4.5679    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1913   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -2.0833    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -2.3361   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -3.5788   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -1.7086    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.1262    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.3330    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -0.1957   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    2.4230   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -4.0567    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -4.4362   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -4.1921   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.7757   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.8427   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    1.2781    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.7551   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    3.0505   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    3.4281   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    4.3901    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    5.6284    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    4.3158    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.0295   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -0.5680   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    0.5618    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10143

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.27
12 0.14
13 -0.14
15 0.08
16 -0.15
17 0.27
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
3 -0.53
33 0.15
37 0.15
38 0.15
39 0.45
4 -0.36
5 -0.81
6 0.41
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 13 14 19 20 21 22 rings
6 5 6 7 9 10 12 rings
6 6 7 8 11 13 14 rings
6 7 9 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000279F00000001

> <PUBCHEM_MMFF94_ENERGY>
116.9741

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17040656989098333364
10319926 262 18124290759280551322
10411042 1 18194681690225498407
10616163 171 18411138013537536518
10670039 82 18335434443922335892
10906281 52 18340498768288152565
10967382 1 17978228592939132535
1100329 8 18337112375490617955
11578080 2 17168963695263356268
12035759 4 18118428304255125068
12173636 292 18050846620010996973
12293681 4 18187090597580632186
12403260 363 17906718216262995519
12553582 1 18410292561925760399
12633257 1 17545315277216549216
12788726 201 18334009471560985626
13140716 1 18339082704247955097
133893 2 16517124836775821908
138480 1 15600891476638204193
14081887 123 18340756062145332306
14178342 30 18265040359015807298
14223421 5 18341047419847299290
14363568 33 17760385673921082168
14787075 74 18041563666940026330
14790565 3 17544482311070187597
14955137 171 18194131938684933323
15042514 8 18410011026803683491
16087824 20 18410855426987209597
16945 1 18411698746918334095
17357779 13 18338498786311622303
18336668 15 18041839648563505276
19591789 44 18122629628262910884
20510252 161 18198621030123631721
20642791 178 18116725194818432549
20905425 154 18341615863027066534
21267235 1 18338242659968810642
21796203 349 17758153588165665147
2334 1 18122347049590355407
23557571 272 18342465803117147870
23558518 356 18118694222554126170
23559900 14 18339633550767485777
238 59 16242059669025763660
23845131 108 17328878595581448305
2748010 2 17977111154328599927
283562 15 18196363724636899257
3091708 16 9206180635989606345
335352 9 18410009975143240719
3380486 145 18410304622679159739
34934 24 18408598141625022755
350125 39 18339365265629819392
5104073 3 18268144262939909570
7364860 26 18050004699157418617
81228 2 18189059711267866673
9709674 26 18198340646116548070

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
7.19
5.03
0.88
5.69
2.94
-0.15
-3.21
0.86
-3.61
-0.02
0.25
0.49
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.577

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10140
  -OEChem-09031415243D

 76 79  0     1  0  0  0  0  0999 V2000
   -0.5355    1.7195    0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.5866   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    2.9778   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.3980   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.0986   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -0.1153   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    1.1096    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.7199    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9627   -0.9560   -0.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4527   -1.2596   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0534    0.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6461   -0.2984    0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2350   -0.5335    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7899    0.5038    1.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3106    0.3462    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.5904   -0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1119   -1.9881   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.5852   -1.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3349   -1.6361   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.7386   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    0.9201    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -1.9351    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.5694    1.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5189    0.6680   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -1.4974    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    2.1495    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    1.8188   -0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7615   -0.3721    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    0.5070    2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.9895   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.1883   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    1.2693   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -0.0317   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -0.0306   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.1541    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.8198   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.4283   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.6322    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3959    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    1.2991    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883   -0.9239   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -3.0093   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9337   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -2.5252   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -1.2746   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -2.5335   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -2.6814   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.8317   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.1898    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    0.6323    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.7196    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.2161    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.8286    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.5458    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    1.0321   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    0.4267   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -1.2870    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -2.4199    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -1.7121    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    2.5598    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    2.9474    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    1.5532   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.4476    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.1649   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.5127    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.2612   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.7070    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    1.4608    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    0.1682    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    3.6849   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.8137    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.1006   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.9731    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.6866    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    1.9551   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.9320   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 63  1  0  0  0  0
  2 18  1  0  0  0  0
  2 66  1  0  0  0  0
  3 27  1  0  0  0  0
  3 70  1  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  5 76  1  0  0  0  0
  6 33  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 73  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10140

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
11
7
2
4
13
15
17
5
14
12
10
8
6
16
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 0.28
18 0.28
2 -0.68
27 0.28
3 -0.68
30 0.06
31 0.57
32 0.36
33 0.66
4 -0.57
5 -0.65
6 -0.57
63 0.4
66 0.4
7 -0.73
70 0.4
73 0.37
76 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 5 6 33 anion
5 8 9 13 17 19 rings
6 10 11 12 16 18 20 rings
6 12 16 21 24 26 27 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000279C00000003

> <PUBCHEM_MMFF94_ENERGY>
112.8595

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13623524653934070308
10577160 183 18059570248814744838
10670039 82 17989487407429609969
10674148 151 14620799293346877411
11135926 11 17632303354069754471
11273773 118 18412830183549717795
12236239 1 18412263952304702970
13690498 29 17487888124464580631
13782708 43 12823297888147548796
13914758 101 18411699885897031422
14251752 14 18131913763062038210
14251764 18 11097857393803382642
14294032 229 18200316490271705440
14849402 71 12324539653187646158
14856354 85 18335419127652875887
15183329 4 17847062186290331114
15728490 51 9295285046047685116
1577012 14 18186514398148299056
17349148 13 9367059021677200027
17780758 139 10665223744686679231
18603816 31 12535339152130515261
19958102 18 16988572285977391252
20567600 247 12967131601051658572
21267235 1 17203045309352082431
21756936 100 18261109707535353075
21792961 116 18060419127589085071
22122407 14 17749681769506889956
22393880 68 17346024667255734615
23559900 14 16415191325688450138
23569914 152 15263141489222012653
23576562 1 18199455739653597949
2838139 119 18260268589835683356
392239 28 15502374539068135189
4058900 60 18410858724567785139
4093350 32 17531242817388592730
4098825 35 18335979788335552262
4173938 77 18042973253669083532
437815 12 15195570112925022136
5104073 3 13696411228242367121
59755656 520 18040436629019954962
6086070 43 17489294304697949802
6201320 215 18189323586287263012
6608658 132 18272091552528296753
9953998 17 12035724293630563927

> <PUBCHEM_SHAPE_MULTIPOLES>
638.93
21.44
2.15
1.99
45.85
0.15
0.09
7.41
-8.59
-2.65
-0.63
-1.79
0.14
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.965

> <PUBCHEM_SHAPE_VOLUME>
357.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
10133
  -OEChem-09031415243D

 68 71  0     1  0  0  0  0  0999 V2000
   -2.2896    2.2896    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.9070    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -1.2919   -0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    0.7449   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.0201    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0947   -0.1011   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2183    0.9436   -0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8961   -0.4362   -0.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2643   -0.5935   -1.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    0.3140    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2036    0.6035   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4464   -1.4389    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.6244   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    2.1264   -0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9434    2.2901    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.8516    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    1.9716   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.9254   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.1180   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.3590    0.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7745    0.5021    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.6179   -2.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -1.9962    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.8348    1.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7126    0.1934    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.8802    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.4801    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.2459   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.9000    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.0044   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.4416    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.1069    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    0.5656   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.4951    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -2.3056   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -1.8001   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.5434   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    3.0551   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    3.0980    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.6641   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    2.1695   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.3264    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    2.1311   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.7641   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -2.7907   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -2.0452   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.2107   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.7920   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.9633   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.1330   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.6457    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    1.3119    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.6484   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.2584   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -1.5049   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -2.9430    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -2.0096    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619   -0.9186    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.2717    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.0605    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.7008    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -2.1739    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -2.3012   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -2.3956    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8293    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.0361    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -1.5476    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -1.1487   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 61  1  0  0  0  0
  2 24  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10133

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.28
2 -0.68
24 0.28
27 0.06
28 0.66
3 -0.65
4 -0.57
61 0.4
65 0.4
68 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 5 6 10 15 16 rings
6 5 6 7 8 12 13 rings
6 7 8 9 11 14 17 rings
6 9 11 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000279500000001

> <PUBCHEM_MMFF94_ENERGY>
98.3711

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.077

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16825575996399212613
11089746 13 11095882653218022170
11135609 12 18113905944363332721
12166972 35 17676492774114792876
12236239 1 17748825198893703508
12422481 6 17917714608119298557
12596602 18 17458340827941685736
12633257 1 17489305330380158329
12788726 201 18057880247892638216
13009979 54 18041002847016188125
13140716 1 18196369445095455147
13224815 77 18336262440175454533
13583140 156 18336815425662356797
13782708 43 16733255781987481274
13914758 101 13398638221106775274
14341114 176 18341891917976569768
14787075 74 18186517701025726176
14856354 85 18336831982450540439
14955137 171 18131071554298621256
15183329 4 18411412909019904334
15537594 2 18343297059424511446
15685185 35 17244723492047349196
16110190 28 18271806873199299985
17349148 13 17749107794324115408
17844677 252 17418086625249616992
1813 80 17386005014728457414
18608769 82 18334580182610487946
18927931 339 18409443696257686631
21033648 29 16773213142600101938
21150785 3 15502378945862797010
21267235 1 18410856576830240751
21859007 373 13181923366664697712
22182313 1 18059299746930421109
23081809 10 14908170985123800248
23402539 116 18200861946289631308
23522609 53 18194710204692854544
23559900 14 18129082559138727104
23569914 152 11968107609434555034
23569943 247 17773877494003226286
2838139 119 12247682656075574267
3004659 81 18335698301133426498
335352 9 18411129230730414845
34797466 226 18341904017574448724
350125 39 18409730677045074744
392239 28 18410016572075799035
4015057 19 13695881332409705102
5104073 3 18268419153905685826
59755656 215 18272647914096090622
999808 66 18260836998449795650

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
15.16
2.23
1.55
19.34
0.58
-0.21
-4.97
2.83
-1.4
0.16
-1.46
-0.27
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.271

> <PUBCHEM_SHAPE_VOLUME>
310.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9903
  -OEChem-09031415243D

 67 70  0     1  0  0  0  0  0999 V2000
   -5.8540    1.1280   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    1.1496    0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.9134    0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    0.0021    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0192   -1.0319   -0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3002   -1.1136    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9886    0.2895    0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3784    0.2822    1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1972   -0.2172   -0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3421    1.3842    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.8477    0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240    1.4161    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -2.2892   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.1998   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -1.7549   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.2177    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.6398    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -0.2769    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.3982   -0.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7917   -0.5142   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.0394    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    1.9543   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    0.8410   -1.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6174    0.0528   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    1.9111   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    0.6921   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.1960    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.7177   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.3919    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.5032   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.1901   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.6583   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.1806    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.9428    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3651    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    2.3949    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -2.9543   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -2.8610    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -3.1852   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.0560   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.2057   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -2.0304   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.9641   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.5633    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    2.4675    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    1.6211    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.5114    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.3284    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.2228    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.0228    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -0.5312   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -1.2916   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.8747    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -0.0568    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.8702    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    2.8998   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    2.1167   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    0.8053   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -1.0336   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.3858   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    2.3732   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    2.1458    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    2.4281   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286    0.4068   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836    0.4036   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.7834   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    0.8360    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 64  1  0  0  0  0
  2 27  1  0  0  0  0
  2 67  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9903

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
23 0.28
26 0.06
27 0.66
3 -0.57
64 0.4
67 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
3 2 3 27 anion
5 4 5 9 13 15 rings
6 4 5 6 7 10 12 rings
6 6 7 8 11 14 16 rings
6 8 11 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000026AF00000001

> <PUBCHEM_MMFF94_ENERGY>
89.7969

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703788098333531331
10498660 4 18411141337878984493
10554248 39 18334575729362035070
10675989 125 17257093662714829393
10763959 59 17894912966564865796
11089746 13 18333728031049585796
11315181 36 18272937154204795928
12236239 1 17967252018488636218
12422481 6 17675926512598850076
12788726 201 17058662755266908889
13224815 77 17917996062106514851
13583140 156 17530972401414358321
13631057 29 17917426583961533687
13782708 43 13614530623656039228
13914758 101 17603860079481140372
14856354 85 14923952257731011563
15142383 8 17530958073962647420
15183329 4 18335425664550421868
15461852 350 17346595309722326500
15788980 27 17676211294378474882
17093844 174 18040995176304408104
18608769 82 18411705426669035707
18769570 83 17167860846599257661
19489759 90 17603868927145496577
200 152 17346598565397070635
20511986 3 18335127696778299826
21033648 29 16733835151959570997
21150785 3 16200426983720761372
21279426 13 18341342106576195910
21709351 56 18336551606874259116
21859007 373 18261093176665725492
22393880 68 18339918311858226063
23198884 109 16588024645354108641
23402539 116 18260269667966919910
23559900 14 18201152247382340185
23569914 152 16550322099089869020
2838139 119 17894908529589134597
32027 91 17982748384815593774
34934 24 18410016498591862595
4015057 19 17274820310946064137
4169191 19 18200317757608804136
5104073 3 18269008521612471307
59755656 215 18341337695844976646
59755656 520 16515404092635889851
6086070 43 18262503888195061292
7226269 152 18334579040212146256
9981440 41 18336275590833299459
999808 66 10375870809437792573

> <PUBCHEM_SHAPE_MULTIPOLES>
538.04
15.33
2.12
1.56
17.77
0.54
-0.2
-4.84
2.66
-1.23
0.16
-1.48
-0.27
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.266

> <PUBCHEM_SHAPE_VOLUME>
303.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9878
  -OEChem-09031415243D

 56 59  0     1  0  0  0  0  0999 V2000
    0.8876    0.4320    1.2836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    0.0954    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.9839   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -0.0474   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.7061    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.1712   -0.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3352   -0.9691    0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0341   -0.8991   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7255    0.4552   -0.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5493   -0.2447    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6288    1.5007    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    1.6765   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1874   -2.2241    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.5555   -0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6034   -1.7825    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.1000   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -2.0274   -0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6280    0.1714   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.6994   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189    0.4302    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.6237   -2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.8337   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -3.2975   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -0.6256    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.8974    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.7194    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    0.6644    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.8859    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.9635   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    1.5634    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    2.3398   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.5614    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.0526    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.5656   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -2.1268   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -2.2658    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -3.0270   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.1603    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -2.0491   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0468   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -0.6462   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    1.1040   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.6100   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.4364   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.1144   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.7790   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.3595    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.1687   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -3.4013    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -4.1883   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -3.2994   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.5058    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    2.8473    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    1.5150    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    2.3827    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    2.2344    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 47  1  0  0  0  0
  3 12  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.34
12 0.28
14 0.28
17 0.14
19 -0.28
2 -0.68
20 0.45
22 -0.29
24 -0.14
25 -0.14
26 0.06
27 0.54
3 -0.68
4 -0.57
46 0.15
47 0.4
48 0.4
5 -0.57
52 0.15
53 0.15
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 6 7 10 13 15 rings
6 14 19 22 24 25 27 rings
6 6 7 8 9 11 12 rings
6 8 9 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000269600000001

> <PUBCHEM_MMFF94_ENERGY>
98.5701

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411991273320878415
10906281 52 18042139763972638516
11132069 177 18335424586012528799
11370993 70 18413389847368140427
11578080 2 18198615536702860608
11796584 16 15285357314522603496
11961588 58 13542452194646978472
12107183 9 17624989226933688627
12236239 1 17560797715190424431
12403814 3 17748825246064478061
12422481 6 18335130965179411794
12596602 18 17418372502161370507
12633257 1 17458062711318222338
12670546 56 17846223215456981889
12788726 201 16845017805634102185
12916754 54 10809347741434575375
13140716 1 18264766747949999112
13224815 77 18410579512785086094
13533116 47 18270684160316563415
13583140 156 17703506700877150587
13675066 3 18113905969937970499
13782708 43 16009328590618120889
14178342 30 18338239391630268331
14223421 5 18338232670386017974
14341114 328 17703504463288905456
14739800 52 17203036414094589562
14790565 3 18048889790420851884
15196674 1 18410858793139139867
15375358 24 18410577301193322795
15788980 27 17095238150797487873
15840311 113 18056491548044157697
16945 1 18411991255771549476
17349148 13 18114180873683277028
17980427 23 17969218013919605196
1813 80 17095247999030780726
19141452 34 18335420192609125119
19784866 9 18343018908831258610
20511986 3 18059278895265040619
20715895 44 18262511482219571117
20775438 99 10883689145398527705
21033648 29 17749388105886850909
21421861 104 18041835104683583906
21452121 103 18412543176365109562
21756936 100 17699278078601082184
21859007 373 17533202077973126853
22149856 69 18268172949722740283
22182313 1 18042115462467332268
23402539 116 18187918525472313970
23557571 272 17676764279870977228
23559900 14 18412269419756009022
296302 2 16917069974985902980
335352 9 18338520741926229846
34797466 226 15625944299901258841
34934 24 18343017800555784983
350125 39 18338521842149753998
3633792 109 18340759335654411509
392239 28 17988082326015985832
4340502 62 18202566202202906003
474 4 18272369819242778608
5104073 3 18338807727973833115
59755656 215 18411704253768248678
633830 44 18059859527725862220
7064713 232 18340766035180803592
7495541 125 13623538973434435725
9709674 26 18411141298860652351

> <PUBCHEM_SHAPE_MULTIPOLES>
524.9
10.34
2.56
1.39
3.13
1.35
-0.31
-2.1
3.47
-1.36
-0.11
-0.18
-0.45
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.052

> <PUBCHEM_SHAPE_VOLUME>
287.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9782
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
    1.4455    0.1156    1.3147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.0989    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.1711   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    1.6051   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.6715    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.0751    1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.2978   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8677   -0.9558    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5079   -0.8884   -0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2948    0.3483   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0409   -0.1252    0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8103   -2.1012   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.5042    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -1.6648    0.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4562    1.6595   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7615    0.4278   -0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2868   -2.1956   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.5449   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.1331   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9294   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.7111    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -2.1380   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.7153   -2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.5529    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -1.0842    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    0.3904    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    1.4052    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.0712    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.0439    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.7869   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.2279   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -3.0546    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    1.3955    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    2.4244    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -2.1676    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.4228    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -3.0349   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -2.4163    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.1010   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.5850   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.3629   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -2.0866   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -3.0641   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.5465   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -3.1796   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -2.1252    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    0.1127   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    1.7658   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    0.4968   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.0559    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.5644   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.9390   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -2.0620    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    1.0454    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -0.6347    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.2557    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    0.0414   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 50  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9782

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.34
11 0.34
15 0.28
16 0.28
19 0.14
2 -0.68
20 -0.28
21 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
3 -0.68
4 -0.57
5 -0.68
50 0.4
51 0.15
52 0.4
53 0.15
56 0.15
57 0.4
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 7 8 11 12 14 rings
6 16 20 24 25 27 28 rings
6 7 8 9 10 13 15 rings
6 9 10 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000263600000001

> <PUBCHEM_MMFF94_ENERGY>
103.351

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335140916260122528
10863032 1 18272660038667441223
10906281 52 18262534679121307942
11132069 177 18410298007901859926
12035758 1 18261684701162329641
12236239 1 18040152945902013305
12403814 3 17894630370437413237
12422481 6 18337383860299525506
12553582 1 18265071247803382556
12596602 18 17203608190010845211
12616971 3 17749112222562030791
12633257 1 17822013141839322594
13140716 1 18267585886762504920
13224815 77 18272654562489167382
13533116 47 17845941714531340055
13583140 156 16988558039412867651
13675066 3 18259708903898703136
13782708 43 15719685350319031569
14790565 3 17760093213199743948
15142383 8 17095516266903993157
15163728 17 14691470329885554099
15196674 1 18341333370005898022
15238133 3 16878230753448392069
15375358 24 18411982446661743343
15788980 27 17748824128882526220
1601671 61 18412266151022100620
16945 1 18271537407336011108
17349148 13 18260548948289195270
17980427 23 18263921197859969900
1813 80 17385730187865216460
19141452 34 18410293631493722087
20511986 3 18201424870853264515
20715895 44 18191863436065512149
21033648 29 18261679156333449213
21267235 1 18338248067342874038
21421861 104 18114736019950673658
21859007 373 17823967940675685869
22149856 69 18199493033846055683
22182313 1 18189613839253032292
23402539 116 18334849533036452678
23557571 272 17822008662220237660
23559900 14 18059593394546172548
296302 2 15985105223680670582
3004659 81 18114191830218715468
335352 9 18411704261656531022
34797466 226 15841837771638415753
34934 24 18344144795621252847
350125 39 18270682103454444595
3545911 37 18341899571238830998
3633792 109 18128815253691330537
3680242 22 18335423400633431554
392239 28 17988926712381128378
4340502 62 18059856160149339090
5104073 3 18337112374915534195
59755656 215 18341056212188796902

> <PUBCHEM_SHAPE_MULTIPOLES>
539.61
12.04
2.18
1.37
2.28
0.69
-0.21
-1.26
4.15
0.22
-0.42
-0.54
-0.32
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.797

> <PUBCHEM_SHAPE_VOLUME>
294.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9651
  -OEChem-09031415243D

 42 45  0     1  0  0  0  0  0999 V2000
   -1.6725    0.0324    0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -1.9103   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.8183    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.2391   -0.1336 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678   -1.1090    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8400   -1.1236    1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4182    0.3718   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.6815    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -2.4007    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.8334   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.9391    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.5775    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    1.1578   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.7293   -0.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7203    0.5769   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -2.5335   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.2862    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    2.5331   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    3.0899   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.4715    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.8610   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.0039    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -2.7462    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -1.2097    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.2881    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -3.2361    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -1.7588   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -2.1497    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.1063   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -3.7701   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.0035   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.3933   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.9892   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    3.1897   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    4.1572   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.7407    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.3917    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.1363    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.1943   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.8498   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    3.4751   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    3.3108    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.29
11 0.08
12 0.27
13 -0.14
14 0.42
15 0.41
16 -0.29
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.27
21 0.28
27 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.81
5 0.28
6 0.28
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 1 5 6 7 11 rings
6 5 6 9 10 14 16 rings
6 7 11 13 17 18 19 rings
7 4 5 7 8 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000025B300000001

> <PUBCHEM_MMFF94_ENERGY>
72.2539

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.079

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18338807804839774846
10871710 139 18191323756455780332
10967382 1 17903081031787568224
11578080 2 17559667528721767305
116883 192 18340771541101952423
12011746 2 17757842121785701702
12035758 1 17621047460621736746
12553582 1 18120953942598923370
12788726 201 18336265759752521336
13004483 165 18268124600600752658
13140716 1 18122074349105483761
13965767 371 17841472285684675026
14790565 3 16965793983011765937
16752209 62 18411146852479914302
16945 1 18262817253356361066
17492 54 18262228903256761757
19591789 44 17833552297255380183
20511035 2 18045799891994289842
21041028 32 18192152818002862667
21197605 99 18265920024653893297
21524375 3 17905327329927365610
22112679 90 17984436396834571514
22182313 1 18051719666850998523
2334 1 17762071229678807241
23388829 49 18194680591119221104
23419403 2 17541612474273621180
23557571 272 18343863329687943114
23559900 14 18269284474468592036
238 59 17036388706307640484
2748010 2 17904509331888853265
3060560 45 17689717458964545903
34934 24 18335984246110516480
352729 6 18194975036459426281
6338986 31 18196369445079422926
6438718 38 18131354107243012295
81228 2 18408882949374386530
84936 31 16261204395605740606

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.69
4.19
1.17
2.1
1.74
-0.03
-0.01
0.24
-3.39
-0.49
0.04
-0.46
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.375

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9642
  -OEChem-09031415243D

 67 71  0     1  0  0  0  0  0999 V2000
    1.9057   -0.1729   -1.1881 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    2.4646    0.7845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    1.0053   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    3.1669   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -2.3686    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    0.8420    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -1.3806    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.9682   -2.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -3.5391   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.0726    0.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0696    1.1466    0.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4702    0.7025    0.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2670    0.8603    0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8813   -0.5715    0.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0509    2.2774    0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5409    2.4136    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -1.1548   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -1.6803    0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3557   -1.0345    0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4834    1.8407    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.3195    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    1.4092    1.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5690    0.2371    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.3777   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.1797    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.5480    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -2.1847   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -1.1653    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.4796   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.9047   -2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    0.1921   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -2.1750   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.9841   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -2.6209   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -2.7044   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.3349   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.4671    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.5256    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    2.4376    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    3.3211    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -0.9056   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.9772    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.4182   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    2.6962    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.2157   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    0.4917    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -1.1829    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -0.5861    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.2101    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -2.5597    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.6005    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.9028    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -3.1005   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -3.2314    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432   -1.8803    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -1.3003   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.8499   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    2.1496   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    3.5145   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.8528   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    2.3101   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    3.9543   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.0679   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -3.0379   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5416   -2.5496    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -3.6972   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134   -1.9581   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 54  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 32  2  0  0  0  0
 27 53  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 34 35  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9642

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
6
5
2
4
10
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
13 0.34
14 0.34
15 0.28
18 0.28
19 0.28
2 -0.34
22 0.48
23 0.45
24 0.56
25 -0.28
27 -0.29
28 0.34
3 -0.56
31 -0.14
32 -0.14
33 0.54
34 0.66
35 0.06
4 -0.56
5 -0.68
53 0.15
54 0.4
6 -0.57
63 0.15
64 0.15
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 24 29 30 hydrophobe
5 10 11 13 15 16 rings
5 3 4 13 15 24 rings
6 10 11 12 14 17 18 rings
6 12 14 19 20 22 25 rings
6 19 25 27 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000025AA00000001

> <PUBCHEM_MMFF94_ENERGY>
116.0077

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040721385050473210
11315621 246 18412268341360976735
11477941 20 17894921719269969324
11497681 19 18058448875186169703
11578080 2 17535195444850630341
12403259 415 18334861576183195272
12422481 6 15698008422389554629
12633046 712 17775562040200049841
12788726 201 18260261962722478939
131258 38 16123279939606010535
13224815 77 18339640036521550224
13690498 29 18409452462112072439
13782708 43 18410296900090876666
14347332 77 18410571756106129306
14787075 74 18337107968284401890
14955137 171 17203331112985577201
15082195 135 17675922084287023164
15361156 5 18262818314392904041
17349148 13 17313108539951207562
17492 89 18342736274145312570
17980427 23 16298966259299764919
18608769 82 18342737459745638226
21033648 29 18260829268141847088
21641784 216 17822005415435607989
22122407 14 13334740123933100911
221357 26 18341896303064299730
22182313 1 18199446874803838120
22393880 68 18335699391179166438
23559900 14 18272086046754100200
350125 39 18336557014185388921
46194498 28 18272938254280776830
469060 322 18113334237019262317
497634 4 18130515166965083193
6086070 43 18114736037367613692
7237137 82 18334016055872314143

> <PUBCHEM_SHAPE_MULTIPOLES>
664.65
13.63
3.71
1.83
0.4
0.08
0.38
-9.3
5.52
4.54
1.07
-0.58
0.56
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1453.157

> <PUBCHEM_SHAPE_VOLUME>
362.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9458
  -OEChem-09031415243D

 24 24  0     0  0  0  0  0  0999 V2000
    4.0532   -0.6663    0.3404 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    0.7763   -1.2153 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.3172    0.8744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.1202   -0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -2.5770    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -1.1448   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.6794    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -0.1809   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.2475   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -1.0798   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6969   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -1.5083    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.9576    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.2994   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.5699   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.8083    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    2.7393   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7319   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -2.2075    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -3.0004    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    3.4695   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    3.2739    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    2.1669   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.9015    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
4
9
3
2
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 1.16
15 0.63
16 0.66
17 0.06
18 0.15
19 0.15
2 -0.34
20 0.15
24 0.5
3 -0.34
4 -0.23
5 -0.65
6 -0.57
7 -0.57
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 15 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000024F200000001

> <PUBCHEM_MMFF94_ENERGY>
42.603

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342451556515369952
108231 29 17902795502551933203
12491281 212 18336270059014752034
12532896 13 18265900151201748103
13140716 1 18264201409831640418
13380535 21 18339371746936104582
13380535 76 18268424638082971951
13764800 53 18272935998768935553
14614273 12 18260536801905560703
14897335 6 18267298738212935597
15775835 57 18265616485290796773
16752209 62 18411971477368341751
16945 1 18337955717535311174
1741750 31 18271525278026808649
18186145 218 18060425698841289288
20510252 161 18341331214090246448
20525323 117 18411133641002379407
20671657 1 18052258388672577882
21029758 11 18050278469311531615
21296965 67 18123752216971826071
21501502 16 18337104562507594262
21524375 3 18125718989680819469
22802520 49 17703243805981683764
2334 1 18409448068249732518
23402539 116 18270105945970348734
23419403 2 15958874471150966734
23558518 356 18260834846966286808
23559900 14 18339353176014396764
2748010 2 18338804416047651630
3312278 4 18189051048514502879
353137 74 18334284384139059503
5104073 3 18336255783308403906
6049 1 17846227691155834356
68521 5 18339081596547319255
7364860 26 17910109114618464790
81228 2 18337401525320633355
84936 182 17694773026457140377

> <PUBCHEM_SHAPE_MULTIPOLES>
304.55
5.91
2.69
0.92
3.72
0.25
-0.07
-2.23
0.09
-2.76
-0.4
-0.09
-0.2
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.169

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9429
  -OEChem-09031415243D

 60 63  0     0  0  0  0  0  0999 V2000
   -0.3508   -2.7550   -1.5997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    1.5414   -0.1597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    2.7573    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    1.6354   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.3298   -0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    1.7991   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.4342    0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    0.8187    1.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.8873   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    2.5188    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    1.5947   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.6111   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    2.2420    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.9247    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.8384    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    1.5326    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.4943   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -1.5252    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -1.5146   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.6476   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.4342    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.3674   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -1.5575    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.5741   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.6360   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -3.7308   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -2.6388    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -3.7253    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -0.4990    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.8996    2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -0.0388   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.6378   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.3759   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    2.8101    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.7214   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    2.4269   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -0.2448   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    0.3291   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    3.1664    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    1.4904    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    2.1270   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.8739    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.1451    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.8184    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    1.2462   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    0.7330    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    2.4349    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.2183    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -0.7839    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.3557   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -0.7146   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -4.5931   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -2.6330    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -4.5682    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183   -0.6570    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -0.5278   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -1.3103    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    1.9208    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.2167    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804    0.6319    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9429

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
20
47
2
46
56
38
49
18
37
25
11
39
9
36
32
55
7
21
14
23
42
12
30
54
45
31
52
1
5
28
27
41
22
29
10
34
17
6
50
33
13
43
3
8
16
15
53
26
51
35
48
40
24
19
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.2
10 0.27
11 0.27
12 0.27
13 0.27
15 0.37
16 0.27
17 0.1
18 0.1
19 0.1
2 1.45
20 0.1
21 -0.15
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.36
3 -0.65
30 0.36
4 -0.65
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.81
7 -0.57
8 -0.85
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 cation
6 1 7 17 18 19 20 rings
6 17 19 21 22 24 25 rings
6 18 20 23 26 27 28 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000024D500000004

> <PUBCHEM_MMFF94_ENERGY>
80.7156

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17459207320302995676
10674148 151 18412826915934472528
11578080 2 16880513352256213867
11621639 179 12678087518541534011
12035759 4 18271810086188187310
12422481 6 17897700138362333856
12644460 14 18337398149529313739
12788726 201 17561086847777787633
13782708 43 12469173780739899112
140371 6 17333367896671729153
14400156 188 17325764177314700771
14790565 3 18413665816349530874
14955137 171 18122909720186909754
15183329 4 18131349717539009628
15297060 5 18201712986313944594
15664445 248 17983864380612027006
17913733 40 18336560381576724211
1813 80 17975406919532147410
20511986 3 18059561517135494508
21033650 10 15554450674409660963
22393880 68 18201144563717158220
25147074 1 18201425987898397735
3411729 13 18333735684512281124
38570 142 18272101499418637938
38695281 34 18411417315218642998
437795 51 18187663374566925714
5104073 3 18189063006310000177
5283173 99 18057882635931494284
5385378 56 18409455751898492632
7226269 152 18059859510403827984
79837 15 18117278275106351906

> <PUBCHEM_SHAPE_MULTIPOLES>
593.42
13.78
4.02
1.74
0.93
3.05
0.32
-11.48
1.92
-3.59
0.34
1.18
0.49
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.18

> <PUBCHEM_SHAPE_VOLUME>
341.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9415
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    0.6192   -0.8741    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.8645    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.5996    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.4319    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -2.3190   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    1.3913   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.2735    0.0816 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6856    0.2149   -0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7308   -0.9790   -0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5914   -2.1696   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.5828    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.4660   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.7410    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.7641    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.4219    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5930   -1.3408    0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3912    1.1050    0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0672    2.2780   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5807   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -0.8866   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.4564   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.7229    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    2.0375   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.4662   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.0636   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.4953   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -3.0223   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.5000    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.2019    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    1.2047    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.3251    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.6359    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -0.8744    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.3373   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    2.1958   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.9458   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.3568   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.7413   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.2778    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -3.3326    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -2.6387    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    1.8895    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    3.0888   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    1.8961   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.2684    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    2.3867    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
10
11
7
1
9
4
13
14
3
2
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.27
12 -0.28
13 0.41
14 -0.29
15 0.28
16 0.06
17 0.34
18 0.42
19 0.66
2 -0.43
21 0.66
3 -0.68
32 0.15
4 -0.68
45 0.4
46 0.4
5 -0.57
6 -0.57
7 -0.81
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
5 7 8 12 13 14 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000024C700000006

> <PUBCHEM_MMFF94_ENERGY>
64.4693

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129658750207082176
10616163 171 18264495168340801844
10759866 29 18041008328063746910
10863032 1 18201153269816385405
10967382 1 18410857685158708494
1100329 8 15960050269813507570
11132069 177 18337392638901422717
11370993 70 18342732983962785857
11640471 11 15913318079364577492
11680986 33 18411704266246799542
12011746 2 18411703162397993876
12077114 3 18410571799166162794
12382932 28 18413108368349715424
12422481 6 18194150515388874691
12553582 1 18335711575748710548
12596599 1 17774448165752820663
12633257 1 18333725810772858248
12788726 201 12974421328800172503
13140716 1 18267024951116967097
13224815 77 18272367594180557286
14223421 5 18409734005760624314
15196674 1 18411135810103113204
16945 1 18265060304437702285
17349148 13 18337658823710228559
17492 89 18343580733272075295
18219364 16 18192438476203795169
18981168 100 17916847123784061322
20691752 17 17894910698557706633
20905425 154 18051147065800277159
22721475 48 18409453617268201844
23184049 59 18413395344920978347
2334 1 18411423894770722492
23419403 2 16548572157730622549
23559900 14 18337112251036793262
238 59 17469854728987596733
2748010 2 18339084791433230036
4340502 62 18340491041869437905
7097593 13 18114170913860366002
8809292 202 18263648368425526566
9709674 26 18412263951866969758

> <PUBCHEM_SHAPE_MULTIPOLES>
433.13
6.87
2.94
1.3
1.65
0.39
0.01
-0.22
-1.55
-0.43
-0.05
-0.39
0.05
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.615

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9363
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.8804    1.1534   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.0482   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.9461    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.3048    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -0.4547   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.0514    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    0.5062   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6182   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    0.5887    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.4353    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.2759   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.6189    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.1694   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.7254    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    0.8315    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.2486   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3356   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4659    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.5137    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.1262    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.5002    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.6010    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.4726    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -3.0217    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -2.4105    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.9723    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.0508   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3204    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.5095    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.6926    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.8326   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.0210    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.8419   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9363

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
24
14
22
27
11
9
25
23
7
8
28
26
2
17
15
19
3
4
20
13
12
10
18
16
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.66
5 0.3
6 0.3
7 0.54
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000249300000001

> <PUBCHEM_MMFF94_ENERGY>
49.7007

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18131071575535703864
12186901 62 16733265634600123535
12202030 40 18335425694156373610
12500047 106 18337954605323254963
12507560 14 18059857207942362143
12507560 18 18270126703868615043
13538477 17 15864073216867053491
13544592 145 18335706009523556431
13581323 91 17095510816543151409
14115302 16 18187661201091395238
15219456 202 18411692167028722676
15375358 24 18339356465352716768
16752209 62 16878205516621221021
16945 1 18336839700353348428
18186145 218 18408317766380953301
19049666 15 18337946796951397912
20201158 50 18411699928139946146
20279233 1 18409450327360059378
20645476 183 15357987780162868643
20645477 70 18060138717225869182
20832881 197 18268153050347765227
21501502 16 17972881646402571205
23048698 100 16630531747334814040
23402539 116 18115289177272755485
23526113 38 18123722340873568125
23559900 14 18334299768991345958
3286 77 18343301470550707071
568465 68 18056762267762642296
598444 67 18261395503402131127
69090 78 18342171220032163871
77492 1 16200147724794344013
8809292 202 18408328778260628618
9709674 26 18339081613363581211

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.85
2.08
1.17
2.54
1.01
-0.1
0.72
0.42
-0.99
0.49
0.17
-0.1
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.61

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9270
  -OEChem-09031415243D

 60 63  0     1  0  0  0  0  0999 V2000
    4.8319   -0.7521   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233    0.3541    0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.1116    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056   -1.6195    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2577   -0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6807    0.9288    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2496    1.0972   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5527   -0.2046   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8375   -0.0911    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6510   -1.5478   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    2.0912    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -1.4663   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0923   -0.5849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0553    1.4446    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    2.3055    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.1445   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    1.1890   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    2.4553   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.3532   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -1.1235   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.5833    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.2159    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.0099    0.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1248   -0.5644   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.9841    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.3163   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -0.6624    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1022   -0.4400   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.7410    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.2658   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.3112    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -1.7407    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.4149   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    2.8466    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    2.5905   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.5063   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.3680   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.0241   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.7547   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.8201    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    3.2250    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.1968    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -1.0219   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.0863   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.7367   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.7050   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.3023    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.6633    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.1850   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731   -0.9003   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -2.0615   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    2.1564    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.3106    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -1.3397    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -0.9489   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -2.3855   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1565   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -0.4262   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226    0.4992   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8272   -1.2576   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9270

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.14
17 -0.28
18 0.14
2 -0.43
21 -0.2
22 -0.29
23 0.42
24 0.66
25 -0.18
26 0.06
27 0.66
28 0.06
3 -0.57
4 -0.57
52 0.15
54 0.18
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
5 5 6 9 11 14 rings
6 13 17 19 20 22 23 rings
6 5 6 7 8 10 12 rings
6 7 8 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000243600000001

> <PUBCHEM_MMFF94_ENERGY>
76.8087

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342167896001666888
106641 1 18342733044762007352
11646440 116 17704355472034676473
11719270 70 18413103953519201415
11796584 16 15068626006741439081
11963148 33 18408317800551989451
12166972 35 18410578391967914008
12236239 1 17822294540055066228
12403259 415 17703216344150911736
12516196 113 17775566451421333513
12788726 201 18261955145935426905
12838862 33 18340187645141596053
13140716 1 18268707384274855162
13533116 47 17458336408014221571
13685833 64 18411421717206407521
13862211 1 18413390960613645285
14117953 113 18343019982842030415
14251764 18 18202286922139268737
14341114 176 18343585140292765396
14849402 71 16845002533031539368
15183329 4 18333448734386185169
16087824 20 18338517414725177061
17349148 13 18187081741283596864
17492 89 18118960291652483978
1813 80 17822016402067764413
18681886 176 18410856560463008192
20028762 73 18272651259559603511
21033648 29 17274523336075862888
21150785 3 15502376733406156246
21267235 1 18412269427834071797
21781051 124 18263102035353050631
21792934 111 18343295977509633857
22122407 14 14045464492062967835
22224240 67 17275381018989912079
22956985 138 17903354814921963662
23522609 53 17972068922452861684
23557571 272 18131356267232065540
23559900 14 18343016714150774080
23569917 315 18130794486170048607
2838139 119 10879986935534593203
3004659 81 18260267455911316173
3009799 131 11963394045977759926
335352 9 18412828009763568494
3383291 50 18411704326994397563
3411729 13 18126559257273169560
350125 39 18413109463614056468
3545911 37 18060701671516520375
4073 2 17677617634317439147
4325135 7 18202845452871847711
4340502 62 15052017870375998317
465052 167 18335421270424370418
5104073 3 18129380388960004427
59755656 215 18409452453279752470

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
18.43
1.98
1.31
17.07
0.93
-0.47
-7.57
-0.63
0.24
0
-1.76
-0.45
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.256

> <PUBCHEM_SHAPE_VOLUME>
303.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9064
  -OEChem-09031415243D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4056    0.6852   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.8272    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.9411    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.7719   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.9790    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    0.7778   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.6546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381   -0.5205   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5584   -1.9631    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.7033    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5287   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1719   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -0.7555    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.6960   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2482    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.2741   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4089    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.6348   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5681    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0457   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4668   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.3767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.8269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -2.5410   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5978    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    2.6508   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.3400    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5253    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.6009   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3689    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.0374   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.7810    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.5263   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9880    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.6492   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
11
10
12
5
9
4
8
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_CONFORMER_ID>
0000236800000001

> <PUBCHEM_MMFF94_ENERGY>
60.472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760925148175146330
11045977 3 17894639140497199451
11089746 13 17846497084711639328
11471102 20 18408036299936141998
12107183 9 17623295966083963299
12236239 1 18060133220242528463
12390115 104 17975988875491294188
12403259 415 17822284656876369781
12616971 3 18271517628895653087
12633257 1 18335126614694116842
12644460 14 18187359922669283906
12916748 109 16702583826951283939
13140716 1 18334010631766930354
13583140 156 15864890149653696452
13675066 3 17530684320514000500
14386348 63 17240486871142656811
14739800 52 17345454038233215472
14848178 96 18197773521724232752
15196674 1 18336825380948376758
15342168 16 18335424611819405693
15475509 35 16153975851889955040
15475509 8 17842301198063280502
16988056 13 14604802159119131113
1813 80 17697325018815323630
18186145 218 18410856560019688958
200 152 18342167861325183167
204376 136 18335702771070774943
20612939 158 18411417302391581564
20645477 70 18261947471150524398
20739085 24 18189350004034553708
21033648 144 18337942498037262388
21033648 29 17604134978494052485
21033650 10 16558211353043739736
21065201 7 15574711348555429243
22854114 59 18259704497409937461
23184049 59 18333452036450930396
23366157 5 17272027367366476415
23402539 116 16845278433140367605
23559900 14 18341889715228071818
25147074 1 18266442373833286166
335352 9 18409165524691029942
34797466 226 14979671147571512329
4340502 62 18335432249120531955
474 4 18413671309475597867
5104073 3 18189325939711992312
5283173 99 11959467651638292403
602551 16 15575007190213582808
6034566 193 17608946613640460156
633830 44 18272942595696290423
77492 1 17988917839105392167
8272917 22 18340768143693436406
90127 26 17895189974300457725
9971528 1 18130784513371075934
9981440 41 17123640911054376280
9999458 23 18040997319841508190

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
0.14
-4.68
0.8
-2.76
0.16
1.66
-0.16
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.144

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9051
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
   -5.5103   -0.1339    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.3409   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.1907    0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2843    0.9325   -0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685    1.0921    0.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242   -0.2481    0.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3441   -0.0264   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4664   -1.5089    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    2.1260   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -1.4884    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.4415   -0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5002    1.5001   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    0.0005    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.2322    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.8422   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.5872    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.7019   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7998   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.1094   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -1.7157   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.8545   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -0.3973   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -2.1089   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.6892   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.3800    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.1457    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4198   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.7176   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -2.3465    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.8727   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    2.6283    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.5375    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -2.4225    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.9147   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    1.7557   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.0833    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.8986    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.8546    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    3.2299    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.5569    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.4136    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.0351   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.8933   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.7560   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    3.0124   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -2.0986   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -2.4236    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.7797   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.1399   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.7820   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -2.4414   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.14
14 -0.29
15 -0.14
17 0.45
19 -0.15
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.06
39 0.15
45 0.15
48 0.15
5 0.14
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 4 7 9 12 rings
6 11 15 16 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 11 14 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000235B00000001

> <PUBCHEM_MMFF94_ENERGY>
74.7121

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821445767974459192
10498660 4 17240748550515205493
11089746 13 12107788531545353734
12011746 2 18260546727442956836
12166972 35 17968099733084253012
12236239 1 17704357683816200376
12403259 226 18411129251604136909
12403259 415 18113890568264849253
12403260 363 18335417972000380192
12596599 1 17988379112851877223
12670546 177 18411979178455654751
13224815 77 17846501400646823662
13288520 33 18272653437001871037
13583140 156 15357705205553262888
13862211 1 18410292485286125738
13944108 23 16170286835926589517
14115302 16 17822581593650975542
14576447 43 18411695491765887278
14790565 3 17474952021839369081
15196674 1 18409165476533935148
15788980 27 18408042896789565764
16945 1 18336267954507495096
17349148 13 17989489619195134338
17492 89 18268427923849699518
18681886 176 18413103975325723632
19784866 170 10159701308583765064
19784866 240 17988931075714446517
19862831 5 18261391113713270592
200 152 18202845443896907992
20645477 70 18342177778262407252
20871999 31 18336542733498140397
21033648 29 17894618275625358957
21267235 1 18411707573545781726
21637258 2 16988552563862198663
221357 26 18408879633860347261
221490 88 18337112392090147483
22393880 68 18261381218124497005
23402539 116 18341330007310047996
23522609 53 18196121960458945521
23557571 272 18130510747021813585
23559900 14 18264203776300688904
2748010 2 17615413992062592105
2871803 45 18261666052023991869
3004659 81 18187364312305136596
335352 9 18411697682642255349
350125 39 18336265648569174745
351380 180 18408321098769127406
463206 1 18270677700538258879
465052 167 18130510832989939663
5104073 3 18411697655975848129
7495541 125 17988638648581810658
9709674 26 18335701701708054451

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.64
2.2
1.11
1.65
0.45
0.13
-3.4
-2.54
-0.25
-0.13
-0.56
-0.17
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.612

> <PUBCHEM_SHAPE_VOLUME>
252.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8969
  -OEChem-09031415243D

 52 56  0     1  0  0  0  0  0999 V2000
    4.9055    0.1092   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -2.5941    0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -2.3042   -0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    2.0708    0.0548 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1965   -1.1128   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.3638   -0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1486    1.8176    0.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -0.2079    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.6976   -0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2059   -0.4749    0.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0287    2.6646   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.4405    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    0.1446    0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6387    1.5981    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.1836   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    2.9416   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.9705   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.4454    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.8840   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.1156    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.1853   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    0.3157    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -2.2955   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -0.7867    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -2.0713    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -3.9624    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.3740   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    1.8036    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.3037    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -1.2109   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.7390   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.5286    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6746    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.7597   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    3.4525    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    2.5401   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.4240    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    2.0481    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.6286    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    2.9833   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9672   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    2.9606   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    2.6935    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.9048   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    0.4937   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.3114    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.2963   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -0.6373    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -2.9132    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -4.4145    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -4.0240   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -4.5038    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.27
13 0.28
15 -0.33
16 0.27
17 -0.18
18 0.18
19 0.66
2 -0.43
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.57
4 -0.81
44 0.27
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
5 5 15 17 20 21 rings
6 20 21 22 23 24 25 rings
6 4 6 7 8 9 11 rings
6 4 9 15 16 17 18 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000230900000001

> <PUBCHEM_MMFF94_ENERGY>
54.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337953364452629448
10616163 171 18413107260221493556
10906281 52 18116165543410905064
11578080 2 17459453469115901924
11963148 33 18263637519259964266
12107183 9 18053672369516435569
12236239 1 17916872434300707769
12293681 25 17968396614029631066
12553582 1 18340475759504776238
12596602 18 17274266170192041363
12623949 98 18272099274625910630
13140716 1 17908416210214101808
13150687 139 17825972557418132772
13402501 40 18337390542762301019
13533116 47 18409449180688473291
13544653 18 18333736827332388401
13551218 46 18411419505978920547
13911852 28 18411132511795408095
14341114 176 18341618130922545617
14617045 38 18410863186974832942
14790565 3 17761215818228327956
14840074 17 17988922327272266751
14863182 85 18263364853576863884
14866123 147 18051413964333212017
15042514 8 18265896844119459305
15196674 1 18338233769570714961
15250474 111 18128524041502189975
15320467 1 17833831955657448211
15352361 1 18409729560590642795
15475509 84 17917433060123506649
15927050 60 17260188221111367820
16992610 120 17976263758295423700
16992752 21 17907021682681154550
17492 89 18338513041297963026
17844677 252 18412269402259427385
17857418 61 18411697716659101919
17909252 39 18342181021152853754
1813 80 17603587434815116829
1979834 28 17846779577036670358
21033650 10 16154548649581075253
21197605 99 18122909994991217171
21267235 1 18411426132538536252
21279426 13 18262510391508575829
21421861 104 18335129891416573474
21792934 111 18339632348909931073
221490 88 18338796702818773922
22950370 63 18409452474986138603
23522609 53 18121251794086370028
23559900 14 18339351959969115264
239999 70 18130515214515698180
3004659 81 18186518842891181045
314194 84 18340484594774983627
335352 9 18266176124605265517
3421961 26 18411697677730187250
345986 75 17917993841070327376
350125 39 18412546513370406824
4073 2 18189339133472191379
46194498 28 17385724746004736493
463206 1 18194681703363218199
5104073 3 18271803463105998528
59755656 215 18409168848156920822
6823239 73 17916319259698231502
9709674 26 18335141990001965842

> <PUBCHEM_SHAPE_MULTIPOLES>
507.5
13.26
3.8
0.76
8.06
1.49
-0.03
7.46
1.63
-3.19
0.02
-0.31
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.419

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8955
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.5161    1.0975    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    0.2684    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.2529    0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4603   -0.9720   -0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0227   -0.9589    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3347   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822    0.4182    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6099    1.5013   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -0.1122   -0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1470    1.6141   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -2.1520   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6319   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.1985   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.9412    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.3937    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.4951   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -2.0853   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.8310    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.9766    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    1.0078   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.6555   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.2359   -0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1762    1.9225   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.9562   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -0.9812    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    0.2497   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.4690   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.4090   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.0501   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.8545    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    2.4747   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -3.0407   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -2.4268    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.9009    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.1113   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -3.0750    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.3946   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.3120    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.4468    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.4421    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    1.8884   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    2.3656   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -3.0161   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.8479    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.8209    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.1561    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -1.8728   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -1.0848    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.8815   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    0.3776   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333   -0.0887   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.7092   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    2.6656   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    2.3275   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255    0.5973    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8955

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
13 0.14
14 -0.28
17 -0.29
19 0.14
2 -0.57
21 0.45
22 0.28
23 0.06
43 0.15
55 0.4
7 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 9 11 12 rings
6 3 4 5 6 8 10 rings
6 5 6 7 13 14 17 rings
6 7 14 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000022FB00000001

> <PUBCHEM_MMFF94_ENERGY>
77.1789

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346880061089170714
10498660 4 18409168809671124204
10906281 52 18338816574988965260
11089746 13 17489580186754061656
11112241 14 16628250363929060136
11132069 177 18408886235240703966
11578080 2 17129569404763267403
11595378 159 17023452080102101140
12011746 2 18272371970841896412
12236239 1 17749104513322496672
12403259 415 18189617151147603453
12403814 3 17749103404814843821
12592029 89 18187364277750538243
12788726 201 17417258632326244249
13140716 1 18265894846600788848
13224815 77 18411699872263225114
13533116 47 17846216601123222679
14790565 3 18120661485670736740
15081414 286 18412272713690028452
15196674 1 18410576179959231095
15238133 3 15719392776587606628
15375358 24 18187365419815965698
15536298 74 18342178838919051118
15788980 27 17022620871060339932
1601671 61 18409728482580381300
16945 1 18266450087087985255
17349148 13 18131348592494473903
1813 80 16950287295060914894
18186145 218 18342172229248946303
200 152 17846494833884479743
20645477 56 18334009506173943997
20645477 70 18342177709358665158
21033648 29 18270666611180640121
21267235 1 18338244777814793134
21421861 104 17968646117665656242
23227448 37 18336265759546884199
23402539 116 17775563143853325909
23402655 69 18273214196522146878
23557571 272 17845937462777669191
23559900 14 18341894061555679406
296302 2 18261110772739723423
3004659 81 18334014956951750646
335352 9 18410575076817131750
34797466 226 17345766316441182492
34934 24 18410290328595449102
350125 39 18338803437269510723
3545911 37 18412265042772780230
3680242 22 18334010562915169274
474 4 17241616190107465004
5104073 3 18409168796464664419
5283173 99 18042396941744908437
542803 24 17917994966610370341
59755656 215 18411421670980379542
9709674 26 18409172138076073855

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
11.21
2.15
1.08
0.76
0.67
-0.31
-3.32
0.33
0.42
0.35
-0.13
-0.31
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.102

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8646
  -OEChem-09031415243D

 15 16  0     0  0  0  0  0  0999 V2000
    0.1224    2.5828   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.5444   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.5113    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.7108   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.4075   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.8242    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.0126    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.9898   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.4474    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    1.3875   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.4873    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -2.5250   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.5716   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.4115    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.0148    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8646

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.78
11 0.71
12 0.4
13 0.36
14 0.4
15 0.4
2 -0.46
3 -0.3
4 -0.5
5 -0.66
6 -0.66
7 -0.85
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 4 acceptor
1 6 donor
1 7 donor
3 2 5 8 cation
5 2 3 4 8 9 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
23

> <PUBCHEM_CONFORMER_ID>
000021C600000001

> <PUBCHEM_MMFF94_ENERGY>
38.2349

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.769

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266740173421045414
18185500 45 18410856563934808851
193761 8 17762338415367882726
21040471 1 17257934226162588549
23552423 10 18048316935828980599
241688 4 18410572868533944008
2748010 2 18411415141748666500
29004967 10 18409731785040804434
5084963 1 18201158861805815147

> <PUBCHEM_SHAPE_MULTIPOLES>
190.62
3.17
1.99
0.56
0.45
0.97
0
-1.21
0.03
0.06
-0.01
0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.592

> <PUBCHEM_SHAPE_VOLUME>
100.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8569
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.4307    0.9777   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -2.8071    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.3600    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.2717   -2.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -0.5958    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.2474    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.1367    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.4541    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.7788    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.4594    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -0.9227    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.1559   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.3101    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.2005    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.0074   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    1.0517    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.4550    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.3991   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.4809    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -1.5787    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.3920   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.1072    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.3297   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    1.4003    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    2.1178    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -3.2303    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.1120   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138    2.6357   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    2.8110   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.8638    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
30
11
27
13
32
12
14
20
9
23
31
10
17
18
6
7
29
28
26
8
25
5
19
21
4
3
22
16
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.57
4 -0.53
5 0.09
6 0.09
7 0.4
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 5 8 9 10 11 13 rings
6 6 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
0000217900000001

> <PUBCHEM_MMFF94_ENERGY>
68.5613

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18187925041185699986
10498660 4 18413389826093997777
10646746 165 18411698820302218712
11132069 177 18334856138427187009
11471102 22 14707473837707884098
11543360 7 16271915022298781229
11640471 11 17459762599550262524
11725454 13 17201606009649031866
12173636 292 18410570657147980541
12236239 1 17603579785821006616
12403814 3 17385715911858310341
12500047 106 18413387656924100870
12788726 201 17390244945823598403
13140716 1 17831021595725921187
13764800 53 18409455812033290179
13965767 371 17895464839438635284
14123255 52 18409729543305466925
14739800 52 17832133193803689888
15375358 24 18130785676473841305
15775835 57 18113899390116865600
16945 1 18337392750697426243
1741750 31 18411419501367344827
1798214 55 18410293588380655153
18186145 218 18059867146517478833
18222031 100 8285902580944207953
200 152 15123516903932671184
20510252 161 18269280217138149939
20645477 56 18341056293370870265
20645477 70 16702034071052909614
20715895 44 17461982290468791157
23402539 116 18271237318187538252
23557571 272 18200321051019726518
23559900 14 18343308063605048876
238 59 16630246930768098148
2748010 2 18337119956050184791
2838139 119 17981606289119937780
3060560 45 16343698838015369476
3472631 163 18336265733798764013
350125 39 18120093875134109680
4028521 119 18202846547846116289
474 4 17603872203762548673
495365 180 17560510720943452382
5104073 3 18263366893939284369
5939293 188 18340200912117238680
7364860 26 18197777704805802130
77492 1 17459180949404231490
7808743 9 18336267954608072452
8988823 20 14057300730704090069

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.07
2.23
1.17
2.55
0.74
-0.27
-5.72
0.09
1.79
0.15
-1.49
-0.12
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.966

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8424
  -OEChem-09031415243D

 25 26  0     1  0  0  0  0  0999 V2000
    2.9976    0.0063   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.0059   -0.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -1.1518   -0.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5832    1.1527   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9705   -0.7717    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.7590    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -1.2735   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.2681   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.0065    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.0113   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -2.0885   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.0953   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.1854    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.1352    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    1.1252    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.1612    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.1319    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.4898   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.4949   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    2.1188    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.0079    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.8633   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.8938   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.0082   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.8139   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.27
2 -0.81
25 0.4
3 0.27
4 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 cation
8 2 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000020E800000001

> <PUBCHEM_MMFF94_ENERGY>
20.1761

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17240196647017221647
12423570 1 11177152080185180979
13024252 1 15068626014972287080
137420 1 11436096530381456761
14128692 85 17630869689791265007
15557651 10 16226586538361608077
16945 1 18338780278378498477
20653091 64 15551326042403903751
21040471 1 16298650725242867717
21922407 69 17060622178922802490
241688 4 17907008483090047514
29004967 10 18409448098240325771
369184 2 16660365896016980832
5084963 1 17917710197441008556
528886 8 18339062831545007277
68250623 7 17910116811299637559

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
2.74
1.34
1.22
1.19
0
-0.31
-0.01
0.82
0.06
-0.06
-0.72
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.467

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8378
  -OEChem-09031415243D

 88 91  0     1  0  0  0  0  0999 V2000
    0.6873   -1.6258   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.2523   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -1.6365   -2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.4652   -1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -4.4369    0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.5281    0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.6107    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -3.0607   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    3.5089   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    4.2029   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329   -1.3596    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.2805   -4.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796    2.2473    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7104    1.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -4.9543    2.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.9688   -2.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    1.0334   -1.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    4.0299    2.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.3555    2.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.2525   -0.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9937   -1.1711    0.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3782   -1.7641    0.6209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9186   -3.3850    0.9930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3128   -3.9582    1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2970   -2.8585    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -2.2571   -1.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8846   -0.7087   -1.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0499   -0.6965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1281   -0.8314   -2.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6899    1.0603   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7984    2.0021   -1.5801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4208    3.4350   -1.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9780   -0.4126   -0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1240    3.8868    0.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1272    2.8187    1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4706   -0.1762   -0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2554   -0.0568    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6920    0.5063   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.8999    1.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0780    0.6107    1.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8228    2.7518    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    1.6462    2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -2.6464   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.6688    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -2.1829   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -3.0302    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -4.4678    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.2934    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.4200    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -3.3183   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.0965   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -2.0623    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.3701   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.9977   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.6406   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    4.1297   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -1.3805    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.0019    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.0983    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    4.8192    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    3.0661    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -5.7093    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -5.3760    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.0246   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833    0.2638    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -4.8120   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.0220   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.1452   -3.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403    0.7980    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.3813    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -3.9095   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    2.4701    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    1.9701    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    1.0172   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    2.5411   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    2.6452    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    1.6735    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.9307   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    1.1424   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.2730   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    4.5680    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558   -1.2844    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.1501   -4.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.4042    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    3.9416    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    4.2801    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.0311    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    0.4407    3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 33  1  0  0  0  0
  5 23  1  0  0  0  0
  5 66  1  0  0  0  0
  6 30  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
  8 28  1  0  0  0  0
  8 71  1  0  0  0  0
  9 32  1  0  0  0  0
  9 80  1  0  0  0  0
 10 34  1  0  0  0  0
 10 81  1  0  0  0  0
 11 37  1  0  0  0  0
 11 82  1  0  0  0  0
 12 38  1  0  0  0  0
 12 83  1  0  0  0  0
 13 39  1  0  0  0  0
 13 84  1  0  0  0  0
 14 22  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 24  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 31  1  0  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 17 36  1  0  0  0  0
 17 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 41  1  0  0  0  0
 18 85  1  0  0  0  0
 18 86  1  0  0  0  0
 19 42  1  0  0  0  0
 19 87  1  0  0  0  0
 19 88  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 38  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 36  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 41  1  0  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 37 65  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
 40 42  1  0  0  0  0
 40 70  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8378

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
21
12
16
6
18
29
14
22
24
7
13
11
25
19
15
20
28
5
10
30
9
23
2
3
4
27
8
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.99
15 -0.99
16 -0.99
17 -0.99
18 -0.99
19 -0.99
2 -0.56
20 0.28
21 0.28
22 0.27
23 0.28
24 0.27
26 0.56
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.27
32 0.28
33 0.56
34 0.28
35 0.28
36 0.27
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.28
41 0.27
42 0.27
5 -0.68
58 0.36
59 0.36
6 -0.56
62 0.36
63 0.36
66 0.4
7 -0.56
71 0.4
74 0.36
75 0.36
78 0.36
79 0.36
8 -0.68
80 0.4
81 0.4
82 0.4
83 0.4
84 0.4
85 0.36
86 0.36
87 0.36
88 0.36
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
36
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 cation
1 14 donor
1 15 cation
1 15 donor
1 16 cation
1 16 donor
1 17 cation
1 17 donor
1 18 cation
1 18 donor
1 19 cation
1 19 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 3 26 27 28 29 rings
6 20 21 22 23 24 25 rings
6 6 30 31 32 34 35 rings
6 7 33 36 37 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000020BA00000001

> <PUBCHEM_MMFF94_ENERGY>
101.3376

> <PUBCHEM_FEATURE_SELFOVERLAP>
182.894

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17969232286264488174
10439779 11 17910962331384081985
12156800 1 15958716085520399736
12422481 6 17700125491883751723
131258 38 18411980282320596670
13636023 51 17095535006315810626
14950920 106 18408604743385233387
15001296 14 17774438421131857281
150020 26 18188193317627787564
15264996 154 18270415896649290823
16112460 7 18341330085157887176
19319366 153 18268713977203181368
21133410 90 17343186703196506617
21591340 35 18269269235291843880
22122407 14 18342456994408236041
23559900 14 16081659876819962423
474144 1 18272938193518453049
508180 173 17129882749025334248
5895379 119 17203334420453260128
6823239 73 15502672476359195719
86090 222 16878516626487893603

> <PUBCHEM_SHAPE_MULTIPOLES>
758.15
12.42
5.91
3.21
17.14
0.4
-1.66
-1.59
5.66
-9.99
2.85
0.98
-0.85
-3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1571.309

> <PUBCHEM_SHAPE_VOLUME>
424.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8362
  -OEChem-09031415243D

 41 42  0     1  0  0  0  0  0999 V2000
    0.0956    0.7757   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.9338   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -2.0754   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.8557    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.4422    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.5361    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1859    1.3388   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.2550   -0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3051   -0.9992    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.6274   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    1.9445    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.7524    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.0615   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.2201   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.7995   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5139    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5144    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920    1.7988    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.7846    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.8353    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.2030    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.8686   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.6998    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.2103   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.0114   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.7734    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.7929   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.5504   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.1363   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.3063   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    2.8837    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    1.6372    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.1532    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -3.5469    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -2.4943    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -3.1573    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    2.3263   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -1.2946    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.8109    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.0069    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.6371   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
90
161
196
119
99
141
13
238
158
91
81
144
40
59
19
120
115
84
218
77
118
109
48
105
229
46
174
27
64
56
73
76
111
178
225
117
222
167
153
83
87
203
195
23
210
133
100
18
131
151
207
138
25
45
47
8
7
53
157
155
121
181
52
193
51
57
173
78
50
44
54
171
180
11
228
26
224
143
94
199
31
125
147
20
69
10
154
215
16
134
140
37
9
160
88
80
200
232
136
22
148
63
227
223
55
234
163
188
102
86
217
126
237
166
68
230
41
36
214
61
191
98
75
70
208
164
190
112
184
142
21
89
14
209
67
29
235
172
127
168
92
176
169
137
95
212
4
202
38
114
150
96
17
162
197
79
130
219
116
132
34
33
179
233
82
72
110
32
165
226
30
71
5
170
146
145
49
231
2
183
211
65
74
159
175
129
42
220
182
58
185
156
15
194
93
139
28
198
3
66
39
113
186
106
187
6
206
213
103
12
60
123
97
62
205
192
122
35
201
24
128
177
124
189
85
216
107
236
204
43
221
152
104
101
135
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
13 0.63
14 0.09
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.53
37 0.15
38 0.15
39 0.15
40 0.15
41 0.45
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
3 4 10 11 hydrophobe
6 14 15 16 17 18 19 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000020AA00000001

> <PUBCHEM_MMFF94_ENERGY>
55.4281

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272365390894320832
11045977 3 18410290315879014498
11089746 13 17346307207584846936
11132069 177 18040996237155873429
11370993 144 18339927017340171081
11370993 70 18409726266034690122
11405975 8 18408322185627916704
11552529 35 18267302208515206675
11615757 297 16271926042694090017
12251169 10 18411417315229114556
12346177 29 17894907464574154175
12403259 118 18270951470818303248
12500047 106 18259981561413173487
12507560 40 18341897419797767334
12553582 1 15357694197699444666
12633257 1 18261382330858520096
12670546 177 8502652610313813904
128620 24 13470684854135144653
12892183 10 18265050413249358522
12916754 54 10881404231444368701
13083527 12 17832990825256226447
13224815 77 16988850487740726168
13533116 47 18339642222670543991
13583140 156 18271239529557430594
13675066 3 17821453451976880673
14004511 7 18186805755681356841
14178342 30 18186808010312697883
14289901 80 18200871884923218242
14341114 176 18409171004599989472
14866123 147 16828412736466796810
15375358 24 18342457032292580871
1813 80 16153428333437600846
200 152 17561073709883902021
20279233 1 18410294717940931095
20361792 2 15357694219021489070
204376 136 17203327835962343078
20600515 1 18335149673846684317
20645477 56 18334016073390026889
20645477 70 17917709063685823998
20681677 76 18269832176127803105
21065198 57 18410293618571715136
21065199 12 18410857698048826898
21864079 5 15697733583110877714
22094290 60 10375872982875541873
22854114 59 17989204841346401020
23402539 116 18340477894668343157
23503953 91 18113903770693539101
23557571 272 18268167477111211775
23559900 14 18335712611315558726
26918003 58 18409441488591761912
296302 2 17704354355496114165
351380 180 18271801302790370741
3545911 37 18410857663625947096
4214541 1 18335138708699614657
49207404 50 18341896346145646706
5104073 3 18335977653694641304
58807428 26 18041566832515345339
5924683 9 18339640165587093579
602551 16 17822291323003327042
69090 78 18411695470185471495
7615 1 17314523714785625159
90127 26 17917719002150618444
9709674 26 18411985753829220631

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
10.31
2.21
1.22
2.63
0.86
0.22
-2.27
-2.7
-1.22
-0.69
-0.27
0.16
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.913

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8249
  -OEChem-09031415243D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.9028   -1.0354   -0.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.0283   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.8493    0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.2338   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.5019    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.9938   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.6896   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.0941    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.3902   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.5938    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.5957   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.6118    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.7066    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.9908   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.1784    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -2.1147   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.8295   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -3.0780   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.0164    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.3151   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.4402    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    2.4481   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.6983    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.6453    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -2.6229    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -1.7272    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    3.1303    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1441   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.8326    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    2.4279    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
36
7
33
5
4
49
31
41
20
37
8
34
51
47
38
6
3
12
43
19
56
46
39
22
35
2
10
15
25
29
32
30
26
44
45
54
27
28
58
57
18
48
21
42
55
40
50
17
16
11
23
9
24
14
13
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.7
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.71
15 0.55
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.85
30 0.4
4 -0.85
5 -0.85
6 0.14
7 -0.14
8 0.25
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 donor
1 5 donor
4 1 2 3 14 cation
4 2 4 5 15 cation
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000203900000001

> <PUBCHEM_MMFF94_ENERGY>
44.4816

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.547

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17531519885369862076
11127187 94 9943543906959098843
11615756 256 18341060656767661545
11615756 56 17987793145762697480
11715629 250 18201725092987682590
12162725 195 18408317813077129718
12382932 28 18408602560892831484
13618510 140 18412266142263348052
13693222 7 18341626883838918051
13764800 53 18340498832385711875
15775835 57 18334014999268459740
1798214 55 18342459222742031361
18186145 218 17632028527981895214
18522851 12 9583246101072480542
18981168 100 18198366020566671667
192875 21 18263906878027496101
20233049 118 18201150044749646776
20304884 271 18411141299097678263
20510252 161 18268154338642989411
20539926 19 18409736191983400076
20767249 462 18410851049223317564
20871999 31 10303819795363341979
21524375 3 18341610451373684638
21713013 43 11384117457259437737
22749437 52 18411978023019943489
230 275 18272092712247911806
23419403 2 16473699337358584130
23557571 272 17560516313001570863
305870 269 18409726249155462098
6049 1 18198087848509878751
8050 44 18341330015863059301
81228 2 17051891215007029462
94968 8 9583220769408330428

> <PUBCHEM_SHAPE_MULTIPOLES>
283.79
6.76
2.5
1.08
1.87
0.03
0.08
-3.58
1.01
0.98
-0.05
-0.42
-0.14
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.449

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
8226
  -OEChem-09031415243D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.4860    0.4702   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -0.2907    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -2.4600   -0.0025 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6035    0.1905    0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.2779    0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5309   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0214   -0.0448    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -2.0468    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.6147    0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0672   -1.9016   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -1.0220    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.9249   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3365    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.3415    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.0868    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -3.7830   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.0946   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.0917    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    2.3160   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    2.4740   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    3.0711   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    0.9553    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4960    0.2479   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    1.0274    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    0.9716   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.5466   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.9637   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -2.2785    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.8666    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.6158   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -1.7344   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.3667    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -4.4317   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.2954   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -3.7270   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -1.9259    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    2.8331   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    0.4368    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    3.0665   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.0111    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    4.1503   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    1.9722   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    0.1868   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -0.7892   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    1.5142    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    1.5901    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    2.0293   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.8974   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1188    0.5205   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.7657    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 50  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8226

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
19
24
7
30
9
25
8
18
15
32
13
14
3
20
17
1
27
11
10
28
6
22
23
21
12
26
29
16
2
4
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.27
11 -0.18
12 0.03
14 -0.29
15 -0.15
16 0.27
17 0.57
18 -0.3
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.3
24 0.28
3 -0.81
32 0.15
36 0.15
37 0.15
38 0.27
39 0.15
4 0.03
40 0.37
41 0.15
5 -0.73
50 0.4
6 0.41
7 -0.17
8 0.18
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 cation
1 4 cation
1 4 donor
1 5 donor
5 4 11 13 15 18 rings
6 12 13 15 19 20 21 rings
6 3 6 7 9 10 14 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000202200000005

> <PUBCHEM_MMFF94_ENERGY>
56.4471

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.143

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18341894061207337931
10411042 1 17834109745947604334
10693767 8 17916023461016801126
10763959 59 17967809444713851485
1100329 8 18411415142376647962
11045977 3 17894917321502850427
11796584 16 13110960912025440869
12236239 1 17632293454132804305
12730499 353 18333736814152191555
12788726 201 17632031796278448096
12838862 33 18339062862216855456
13140716 1 18265046007092856866
13402501 40 18114455678513039109
13540713 5 18119513587352580938
13583140 156 17241025657156585163
13631057 29 17987507273710504543
13785724 45 17836089966088386378
13878862 14 18262496170175981596
14251764 75 18194130843658826236
14464042 87 17917998247791649672
14790565 3 18341333374548460311
15081414 286 18269278976098147534
15183329 4 18343301465812998349
15196674 1 18338515352222229862
15475509 35 16588298346498173490
15475509 8 17986131642618304532
16728300 4 17245518120799408546
20028762 73 18202278070264530230
20157964 124 18410289195056113133
20612939 158 18411978057511375397
21033648 144 18261945349325696437
21033648 29 17313370232672862045
21033650 10 16414384236977762872
21054139 6 18130493211356497695
21197605 99 18264782128292060539
21236236 1 18340205314769622079
21267235 1 18337115558425413578
21307412 95 17844274911835680894
21623969 137 18336838537023886059
21792961 116 17896315823580302710
23558518 356 17828763177415014266
23559900 14 18201719583615520202
23569917 315 18272652350444958263
23845131 108 18187361056203942939
3178227 256 18335146362727079322
335352 9 18411135836579844590
34797466 226 14692277491557995867
350125 39 18267585891231766259
38695281 34 18343298141788022727
474 4 18413387626980772507
5104073 3 18263638627645376426
59755656 215 18188207606872983903
7832392 63 18267017435810344190
8272917 22 18342743974863061614
9999458 23 18186801383679040710

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
14.46
3.05
1.05
19.13
1.19
0.1
-6.94
1.06
-3.47
-0.5
2.07
-0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.818

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7741
  -OEChem-09031415243D

 17 17  0     0  0  0  0  0  0999 V2000
    0.9785    1.0204   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    0.0561    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.7724    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.0463   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.1046   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.0236    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.1602   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.5613    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.8219   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -0.9352   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.9169    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.8421    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.2110   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.9848   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.0412    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.7697   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    0.8554   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7741

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
4
12
3
5
8
6
9
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.3
13 0.15
14 0.27
15 0.15
16 0.36
17 0.36
2 -0.99
3 -0.71
4 0.18
5 -0.33
6 0.27
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
5 1 3 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001E3D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14634870859700304431
14325111 11 18413108377034329103
14390081 3 13902190361651651819
20871998 22 17912086040931241990
21040471 1 18267864067868317718
29004967 10 18187364307313863088
5460574 1 9079115557498278775

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
4.21
0.98
0.72
3.08
0.03
-0.03
-0.09
0.69
-0.54
0
0.13
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.056

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7638
  -OEChem-09031415243D

 27 28  0     0  0  0  0  0  0999 V2000
    0.0283   -0.4458   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.2353    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    0.3639   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.7332   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.2768   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.1018   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.2800    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    1.0052   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.3886    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -0.2439   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.0658    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -0.3277    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.1777   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -1.2159    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.0674    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    1.4013    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.2723   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.1611   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    0.4790    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.9130   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -2.3894    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.4485   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -0.1319    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.1821   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.0848    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.5972    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1860   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7638

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
9
7
11
5
14
6
2
4
10
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.14
4 0.42
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001DD600000001

> <PUBCHEM_MMFF94_ENERGY>
46.3268

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703789223435601546
11287383 113 17312826004376180532
11401426 45 12829207784468453582
11471102 20 18408603665226628844
11615757 297 18272369776008268897
12107183 9 17053603811456071339
12236239 1 17775286062227199809
13167823 11 17775284954210222103
13675066 3 12751231519364613671
14123238 8 18201720656470854546
14251718 22 15864076489647976588
14252887 29 18341899550328470950
14386348 63 17676490544662327099
15375358 24 17603304851599459475
17834072 33 17846495967165164556
19050596 39 17846780706585987171
19489759 90 15647049369803762853
1986462 14 16225766307319766687
200 152 18412539908084855689
20279233 1 17530687597568876715
20645477 56 15864343615756149773
20645477 70 18189046521539949058
21065201 7 16081082667121028313
22485316 2 18186801370519832219
22646028 1 18060134332180174071
22854114 59 18334859419776718592
23402539 116 17346596365593366165
23402655 69 18340482283570843220
23536379 177 16056604244706051950
23557571 272 16805316669827410277
23559900 14 16660919994016567858
26918003 58 18259988180031584457
300161 21 17847055563007564601
474 4 17914321627211730200
5104073 3 18263358101635171424
542803 24 17203611492766569960
573450 72 17132112412281611291
602551 16 15410600527963651878
69090 78 18261111893689634923

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
11.36
1.09
1.01
0.97
0.1
-0.01
0.64
-0.16
1.04
0
-1.42
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.216

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7534
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
   -0.2883    1.3818    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    2.6509   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    2.1556   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.8165   -0.0539 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3466   -0.2875   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.1519   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.1149    1.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0291    1.1350    0.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8756    0.5356    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.8885   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.4062   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.4874    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -1.2937   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    1.9171    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    1.4959    0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7886    0.0064    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.5243   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.8051    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -1.9011   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.1819    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -2.7300    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.7326   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.5661   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    1.0190    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    2.0879    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.2673    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -0.3246    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    1.7251   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    0.5793   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.2781   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -1.6752   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.3133   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.0875   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.1714    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.4612    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.6122    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.4704   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.9667   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -1.8982    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.8363    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    3.1090   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.0969   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.3885    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -2.3285   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -2.8273    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -3.8021   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7534

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
332
219
204
314
285
364
58
193
5
278
287
342
274
40
269
205
336
293
181
248
259
169
235
67
70
144
294
292
372
103
69
157
125
166
244
62
15
250
115
208
2
92
352
349
264
39
213
354
118
48
275
155
277
176
252
255
51
33
56
19
298
123
137
6
46
78
28
171
190
49
141
197
145
133
86
304
135
281
232
302
226
347
25
284
242
128
146
246
337
239
96
191
214
101
131
17
130
182
371
41
262
290
200
289
265
362
353
124
346
26
142
295
318
160
161
35
319
210
143
71
172
310
360
251
110
154
257
81
184
291
365
222
113
331
30
150
38
12
280
209
311
55
23
10
165
355
163
283
350
129
11
240
158
227
368
218
77
164
4
215
199
256
357
231
270
89
306
307
36
152
108
9
344
87
97
90
63
153
203
189
61
358
104
351
335
266
106
276
221
188
297
179
348
32
3
74
254
27
320
303
122
8
192
211
47
126
260
309
296
167
234
312
45
324
225
50
34
100
183
185
147
313
80
273
59
237
18
236
328
323
82
334
139
24
339
148
44
60
238
369
279
345
66
258
356
322
14
224
321
114
243
367
21
73
76
363
316
64
156
178
99
343
170
263
22
112
333
325
317
216
168
138
229
271
127
105
230
180
136
175
98
53
305
233
366
177
326
288
65
83
361
140
31
16
261
117
187
107
245
241
134
75
72
54
174
194
91
202
151
373
84
42
201
85
300
1
341
52
173
37
162
195
206
88
95
299
315
370
132
93
196
68
121
282
268
119
308
111
267
120
20
340
159
186
223
220
272
102
217
29
43
13
116
198
338
228
149
301
247
329
249
212
109
327
359
253
286
330
207
79
57
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
13 0.27
14 0.66
15 0.48
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.68
4 -0.81
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
3 5 10 11 hydrophobe
6 16 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001D6E00000007

> <PUBCHEM_MMFF94_ENERGY>
47.3732

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17631730448582490348
11582403 64 16111964572812064345
12156800 1 12186604488789324487
12202030 40 18060423512228143001
12346177 29 18410566267496205361
12363563 72 18337668745301142139
12553582 1 18266191697766179851
12633257 1 17203343194676092787
12670545 47 17775287131737548612
12714826 92 18270137763309272409
13083527 12 17982993841942514041
13224815 77 17917717919639271596
14787075 74 14185313707992218233
15375358 24 17917417679855843441
15635459 17 17774727476076836527
15664445 248 15725028079403838735
16752209 62 18260257526421532297
17349148 13 15936410074459305376
17357779 13 18200583808929855663
18186145 218 15430045369837088232
19862831 5 17385720330999758491
20600515 1 18263625342821704953
20603629 256 16128379259575955302
20645476 183 17531535257042120177
21452121 199 18193274324189913905
21639500 275 15430331243029173596
21731516 1 18264219178253346299
232386 152 18259980465975025689
23557571 272 18271807899691014056
23559900 14 18341894027179655434
23598288 3 17096933464700077161
49207404 50 17631999927968406928
5262128 65 18118688948835465937
5281201 14 12829495809534184378
568465 68 17418373588640240864
7615 1 17676207974390126948
81228 2 18341058419522489977
9709674 26 18272642459287177441

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
8.14
2.56
1.96
2.08
0.18
0.08
-3.65
0.58
-2.72
-0.37
1.86
-0.42
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.591

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7314
  -OEChem-09031415243D

 46 46  0     1  0  0  0  0  0999 V2000
    1.3505    0.7244    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.1519   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.9272   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.6076   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.5335   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.2647   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.7364    1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.9909    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4434    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9835    0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    1.0881   -1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.8861   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6042   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5191   -1.1827   -0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.9118   -0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3606   -0.6994    0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479    1.2578    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9893   -0.7402    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8649    0.1694   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507    2.7620    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.9686    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1128    0.7506    0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8791   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.6979   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.0774    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.9190   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.2931    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.1392    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    0.8145    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.1665    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.3616   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.6418    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    3.2441    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    3.2396    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.0511    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.5418   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.8945   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.4773   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2942   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3425   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    0.8927   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -3.0601    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.6003    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.6823    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -3.6264    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    1.7099   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  1  0  0  0  0
 11 46  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7314

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
32
43
30
9
39
36
3
44
18
21
29
7
24
38
33
23
31
8
11
25
42
13
35
28
27
20
16
19
5
37
26
45
40
2
46
6
41
17
22
14
4
34
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 -0.68
11 -0.65
12 -0.57
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.34
23 0.28
24 0.66
3 -0.68
36 0.4
37 0.4
38 0.4
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
46 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 24 anion
6 1 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001C9200000001

> <PUBCHEM_MMFF94_ENERGY>
60.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18042411226916514941
10366900 7 17976548526587812554
10608611 8 18340203106538603952
11578080 2 16556757914831531499
12293681 4 18271812259415226608
12403259 226 18197783412901604762
12500047 106 18335421248743890135
12633257 1 18187914054928161330
12769317 202 17903905674536522813
12788726 201 17970903599399288011
12969540 114 17896584125549088149
13140716 1 18413385441454199506
13294875 104 18118099425502718410
14223421 5 18195807594410678738
14957384 54 16878211009257145628
18186145 218 18339922598124837033
18219364 16 18336839606075116905
20681677 76 18270960275221386058
21033648 29 18262510408298736677
21524375 3 18336539409488748527
221357 26 18199741445526691973
22182313 1 18057040431367436448
23557571 272 17972590262952256307
23558518 356 18188485903616353235
23559900 14 18341324595445656696
238 59 17845360219125211268
25 1 18338796684979521783
2748010 2 18125998506268604736
350125 39 18124603230376229600
495365 180 17916850392349190336
6049 1 18199191874184673536
621550 34 17623003908102184704
633830 44 18194396702460775693
6913067 236 17552901236995962314
7399639 24 17767115776221009808
81228 2 17970067953492922691
84936 182 18049147883542420129
9709674 26 18270110335442320445
9981440 41 17268028730832843664

> <PUBCHEM_SHAPE_MULTIPOLES>
423.48
8.3
3.94
1.34
0.84
1.41
-0.15
-2.3
2.85
-2.73
-1.04
-0.19
-0.41
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.86

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7172
  -OEChem-09031415243D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.5330    2.3573   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -0.8716   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.1713    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.0957    0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4828    0.1224   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.5759    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.4080    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.2569   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.0786    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.2299   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3975   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -2.0672   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    1.2886    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.0022   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.5785   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.6515    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.3911   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.0382    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.2047    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.4742   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    2.6791   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.6664    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -3.0303    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -2.2577   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.9237    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
10
9
8
1
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
12 0.27
16 0.15
17 0.15
18 0.36
19 0.15
2 -0.53
20 0.15
21 0.4
25 0.45
3 -0.9
4 0.42
5 0.27
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001C0400000002

> <PUBCHEM_MMFF94_ENERGY>
24.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131346423187868697
11471102 22 16630529531052736842
11543360 7 18336564745875348510
11769659 78 18334853879649124234
12138202 97 18194675965191790069
12500047 106 18121492462546249940
12716758 59 18124596379560663513
12932764 1 17749388118281557516
14128692 85 17895194445408528085
16945 1 18264200327188521808
17844478 74 17704071798024147232
18534176 82 18199463273057695061
20201158 50 17703508800820830439
20281407 28 18272657860997728711
20361792 2 18264489658261706047
20711985 344 18337101290180104889
20715346 28 17774424028279437608
20871998 22 18268146651052072891
21061003 4 16917072148328980224
23402539 116 16805604716731876150
23402655 69 15068605081708251871
2748010 2 15480716200311029012
29004967 10 16917068811255520064
568465 68 17060341833359246034
81228 2 18411982430162785057

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.2
1.65
1.15
0.41
0.23
-0.05
-3.24
0.05
1.76
0.12
-0.57
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.085

> <PUBCHEM_SHAPE_VOLUME>
135.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6890
  -OEChem-09031415243D

 27 28  0     0  0  0  0  0  0999 V2000
    2.6605   -0.5619    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    2.0253   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.4403   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.1836   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.2377   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    0.8329    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.7982   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -1.5198   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.5790    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.6562    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -1.2859    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7888    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.7541    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.1573   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.3943   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    2.6261   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.9362    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -2.3389   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    1.3839    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.4297    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.0726    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.4261    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.6897   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -2.2131   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.5788    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.8175    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -0.9857    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.81
10 0.27
11 0.27
12 -0.15
13 -0.15
16 0.15
17 0.27
18 0.15
19 0.15
2 0.03
26 0.15
27 0.15
3 -0.18
5 0.45
6 -0.15
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 3 4 6 7 rings
6 4 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001AEA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3775

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334019427590433219
10857977 72 18413386553096393801
11132069 177 18411412912692320930
11769659 78 18335420218146898303
12251169 10 18201433714132664552
12382932 28 18341894116619763738
13024252 1 15140970504325492893
13296908 3 18408601478671641198
15375462 189 18040718069219740914
16945 1 18411147913405407997
17804303 29 18270405984138421854
18175812 5 18060418014880779844
19049666 15 17699856116146184798
20361792 2 17095519600004252134
20528008 55 18201430385174339881
20645464 45 17846218830147640479
20653085 51 9583244984497053998
20871998 184 18343582910735266774
20871998 22 18337956795566541810
21501502 16 18195533812126694005
21501925 9 18267862963966835515
22445834 79 18115021884056691986
232386 152 18335709376704050766
23388829 49 17553183811578765524
23402539 116 18201430347347991429
23463225 33 18408609166473288070
23552423 10 17830183750495360197
23559900 14 18339640049843970510
2748010 2 17833566600008244061
369184 2 18131063831456338053
43471831 8 18116995489974861314
53812654 25 18271527610415382207
6338986 31 17768796908162803663
7364860 26 18195815295545996948
75552 356 18411419496713603243
81228 2 18337682897039125121

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.6
1.89
0.83
2.67
0.21
0.04
-2.26
1.25
-0.4
-0.07
0.37
0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.043

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6883
  -OEChem-09031415243D

 24 25  0     1  0  0  0  0  0999 V2000
    0.5145    0.0895   -1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.9992    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.4805    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.7120   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.4233    1.2065 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.2918    0.6015 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0491    1.2459   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    1.9178    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.8450    0.1809 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.8011    0.3030 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4452    0.1404    0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7935   -0.6336    0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5532   -0.6603    0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6853   -0.5274   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6899   -0.5047   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -2.0775    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    1.1935    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -0.2685    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -0.4463    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.3677   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.5177   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.0777   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.5137   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.7421    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   5  -1   6  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6883

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
17
21
16
6
20
4
7
19
2
13
11
5
14
8
15
22
10
18
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 1.03
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.56
3 -0.27
4 -0.27
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 11 12 14 15 rings
5 2 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001AE300000001

> <PUBCHEM_MMFF94_ENERGY>
57.6272

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 11169915012978176511
10857977 72 16153991236067240847
10922049 32 18201727266241147295
10980938 120 18335976484993855696
11031198 65 18342739619971873702
11132069 177 17240484714842402791
12346645 44 18408039619465878883
12423570 1 14472126796217823231
12491281 212 18272364295534962630
13380535 21 18260266373790788210
13549 16 15913334584818452812
13705890 14 9871452227891657761
14943859 89 18060135457371980338
15309172 13 17894905252344093862
15775835 57 18343864390181063233
16945 1 18048300172498122023
17844478 74 16878219758099836694
18186145 218 18409443661750138222
18380122 1 17095515137306670599
19873495 37 18201718478706411255
201361 129 18340486647326129267
20645476 183 17203320139555158630
20645477 56 16844718875915607120
20653085 51 17632012073729802760
22854114 59 18040997336783584673
232386 152 13695884613938779241
23419403 2 17481198574776570574
23493267 7 17489592255427904231
23559900 14 14563362914281768290
25 1 18413106156583670986
2748010 2 17024853867154146167
276578 36 18335143063864972514
458136 41 18187652366665777946
81228 2 17463399865625138010
9882013 296 17167861984543875409

> <PUBCHEM_SHAPE_MULTIPOLES>
272.36
6.01
1.71
1.26
0.15
0.29
-0.52
-3.87
1.19
-0.24
0.53
0.13
-0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.995

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6869
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0256   -1.2930   -1.1701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    1.9566    1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -0.6601    1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    1.3847    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.3613   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -0.0589   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.7985    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.5800   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.5307   -1.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7193   -1.4719   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2761    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0592    1.3167   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0645    1.5037    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -1.4497   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -2.8048    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    0.2645    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.6699   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.1875   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.2097   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.0432    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4744   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1954    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503    0.3220    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.5129    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.9756   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.5196    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.2727   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -2.2434   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628   -1.6153   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.4942   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -3.6533   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -2.8667    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -2.9451    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -0.0335    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -0.3245    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.1528    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.2322   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.6127    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    1.1255   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -1.8503    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.8532   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -0.6326    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
73
86
79
52
84
91
70
12
92
71
10
82
20
34
67
3
64
66
28
31
53
89
85
43
50
37
19
39
65
68
56
48
26
88
69
59
30
1
45
13
80
74
72
90
94
16
35
47
21
18
58
42
63
40
7
8
32
29
77
46
87
17
22
11
62
6
76
27
93
54
78
95
44
25
57
38
60
61
83
49
14
55
36
75
33
9
41
81
4
2
51
23
15
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.34
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.37
35 0.5
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.36
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
4 7 9 12 13 rings
6 19 20 21 22 23 24 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001AD500000005

> <PUBCHEM_MMFF94_ENERGY>
71.7929

> <PUBCHEM_FEATURE_SELFOVERLAP>
59.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17346593085050436808
10591671 39 8286195054910066585
106641 1 15769773581205746487
11089746 13 10952050052937406134
11315181 36 18201151139575780477
12166972 35 17749112205883828564
12236239 1 18187368718240228616
12596602 18 18412822500127512688
12616971 3 17967821556426030852
13668630 136 16370727019869154754
13685833 64 17022906748484050072
13782708 43 14996293538637827512
14341114 176 17704077266029211340
14844126 61 18200875184060040319
14848160 23 16081087070111210048
14849402 71 18199743821440360832
15183329 4 17894905244192366506
15348495 7 17417804093541990402
15716309 27 18260266335409888802
17093844 174 17989483030905017939
17780758 139 18413387648582047187
17857418 61 18259701207797376046
19377110 9 18411702071966858896
19958102 18 12612749129252554880
200 152 17675926494960180556
20281389 69 11167941351400271982
21033648 29 15338822150519971234
21623969 137 17385445401991349610
21756936 100 10519988187962507925
220451 1 18186805777383007862
22061861 79 15430034349357299026
22224240 67 16486971791124526501
23198884 109 9367343738752981696
23522609 53 17897757359953818764
23559900 14 18264480861578190993
2838139 119 10087644805784483222
314194 84 17749391473215102408
3383291 50 18200597012071819439
351380 3 17749389265090306970
4015057 19 16588314929256587612
5104073 3 18200601431059442889
5364581 5 17630875187460531400
559249 180 18334011697060919543
67856867 119 18338239387641639700
7226269 152 18059860532880058721
7495541 125 18412258467958708408
9953998 17 18273207608685672314
999808 66 16733278914791925579

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
18.8
1.87
1.47
25.7
0.55
-0.03
4.65
-5.54
-2.5
-0.23
-0.29
-0.06
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.79

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6843
  -OEChem-09031415243D

 47 47  0     0  0  0  0  0  0999 V2000
   -0.8826    0.3288   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -1.1989   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -1.1217   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.4111    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    3.0825    0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.2828    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036   -0.1093    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -0.0384   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.3866   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    1.3727    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -0.7964   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.6824   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.1236   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -0.1478   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.9904    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.0381   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -3.4202    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.9206   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    2.2762    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.8350    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -4.3219    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.2510    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    1.3468    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -0.7087    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504   -0.4035    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    1.0390   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.3341   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.4242    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.3827   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    2.0159    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    1.7143    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    1.5603    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -1.8693   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845   -0.4192   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.6817   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.9606    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -1.5975    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.5054   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -3.8114   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -3.4314    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.4900   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.8909    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -4.3533    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -3.9708    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -5.3429    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.6777    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    4.0650    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6843

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
49
33
14
68
12
34
9
18
50
35
2
59
60
25
63
54
37
27
6
72
32
24
10
55
67
5
20
3
53
57
71
58
7
46
16
38
42
13
47
69
26
28
4
62
39
45
11
8
40
36
29
56
61
64
19
30
44
23
21
17
31
70
15
41
51
66
65
43
22
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
12 0.09
13 0.08
14 0.63
15 0.28
16 -0.15
18 -0.15
19 0.1
2 -0.36
20 -0.15
3 -0.57
38 0.15
4 -0.81
41 0.15
42 0.15
46 0.4
47 0.4
5 -0.9
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 12 13 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001ABB00000001

> <PUBCHEM_MMFF94_ENERGY>
60.679

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122340178081278758
10595046 47 18201156646320004637
10912923 1 17989208153409543547
11370993 144 18334020463147231889
114674 6 18113620049844845002
12107183 9 18053389790891391793
12236239 1 17561370607930144341
12553582 1 18196361538551702670
12616971 3 18202008686232388259
12644460 14 18411702097298773696
13073987 5 18411707599774333409
13140716 1 18266169708034550442
13167823 11 18201720674078297319
13533116 47 18334863783943831867
13583140 156 18337111293190696255
13785724 45 17839474288437345342
13911852 28 18048310050833712730
13955234 65 18409448090051428682
15142526 21 17982726678034555168
15250474 111 18201429307797640071
15475509 84 18056482751049185720
17868525 174 18267584606894295745
18681886 176 16845578651249064180
19377110 9 17846506967531412867
20157964 124 18410568526865222749
20369508 70 18336827498599498830
20511986 3 17846490461402576889
20645477 70 18334285457559136807
20832881 197 18043533798250226299
21033648 29 17603579730186989701
21344244 78 18200574918220907330
21421861 104 18408880712071043240
22224240 67 18269546303901406976
23558518 356 17405979043622554196
23559900 14 17895205406138973230
23845131 108 18120084241971052786
25147074 1 17916286389717572246
268830 7 18343024368019625609
33824 294 18410012169549489388
3421961 26 18335701594555723626
345986 75 18130224826854107688
4073 2 18264213676622046251
474 4 18267584800099128493
5104073 3 18341062848023669155
58807428 26 18196072547561039352
59755656 215 18334574659556436092
8272917 22 18412270549163349412
9841814 1 18339932497998431622
9999458 23 18337958986759700516

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
13.76
3.91
1.19
23.6
2.82
0.1
0.41
2.19
-9.52
1.53
1.51
0.35
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.714

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6839
  -OEChem-09031415243D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.9293    2.0207    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.6522   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.3933   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.3115    1.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0165   -1.5318    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    0.8628    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.1577    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.9700   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    1.2701   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.7056    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.5343   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5614    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.6784   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.1306   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.3659    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -2.1559    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -2.1509   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.9852   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    1.8287    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.7019   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.2486    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9571   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -0.9887    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.2127   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.2416   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.42
4 0.2
5 0.06
6 0.57
7 -0.14
8 0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 8 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00001AB700000002

> <PUBCHEM_MMFF94_ENERGY>
29.1002

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15864075351608464618
11127187 94 18131071545555251143
11206711 2 18338507638455633247
12202030 40 16844750667416532518
12251169 10 8286190639614880394
12491281 212 17458067062077732772
12932764 1 18411143558086945896
13024252 1 17967824863804036611
13296908 3 17632292414735063354
14115302 16 18410851036544072541
14144814 61 17821449062609942410
15775835 57 17894918403486494772
16945 1 18131071485188390489
17844478 74 15985110716738081376
18175812 5 16988555823077679176
19868273 293 18409728426545164469
20201158 50 16415479333194230006
20279233 1 16988840566598374654
20645476 183 18259703385003332431
20653085 51 17313107444818995013
20871999 31 18343016731383040295
21061003 4 15410898470003327986
23402539 116 18271799095039829404
23402655 69 17894908499260235924
23557571 272 17988357173747407992
23559900 14 18201993301638487162
25 1 16298103155672828546
2748010 2 16537634327768718129
528886 8 17385720287849632080
57812782 119 17346595249339478766
63268167 104 17530970189532470216
74978 22 17604158107330511434
77492 1 18187080637635316018
8030462 33 18261681449550332850
81228 2 17273991150414299665

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.67
1.55
1.19
1.42
0.02
-0.01
0.23
-1.59
-0.93
0.01
0.05
0.14
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.111

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6834
  -OEChem-09031415243D

 38 39  0     1  0  0  0  0  0999 V2000
    5.8689    0.2531   -0.1535 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.9884   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -1.6816    1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.4469   -0.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8617    1.3788    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.4751    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.3976   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.9546   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.1724   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.5810    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.3529   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    3.3373   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.9887   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.1284   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.5369    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.6373   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.3105   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.9243    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -3.4445    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.9203   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9712    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.3661    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    2.1231    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.4873    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.0292   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.7390    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.7170   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    3.3410   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    4.0185    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.7639   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    0.9741   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    2.3254   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    2.6366    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -0.0488   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.6766    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -3.0087   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -3.5133    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -4.4488    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
53
18
40
51
49
54
26
50
41
38
19
42
27
43
48
17
52
34
36
47
28
25
32
45
37
31
11
14
13
29
33
46
39
20
1
44
9
30
4
8
21
10
16
23
22
24
6
5
7
12
2
15
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 0.16
19 -0.15
2 -0.81
25 0.15
26 0.15
27 0.15
3 -0.62
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.29
6 0.27
7 -0.14
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 cation
1 3 acceptor
6 3 8 11 16 18 19 rings
6 7 9 10 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001AB200000003

> <PUBCHEM_MMFF94_ENERGY>
52.9052

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16270219691222053027
11582403 64 16118731006050087656
12138202 97 18272935994479255756
121448 382 18271241625860517845
12346177 29 18341614832503635366
12363563 72 17980481483727680846
12500047 106 18411418380586628160
12532896 13 18339643339203447687
12714826 92 18058188274219703758
12730499 353 17979362954623236057
12788726 201 18117574026580325231
13052359 8 18408885144371901171
13149001 5 18130215043014247681
13681431 1 17403455668435934499
13899415 180 17695605730526873951
14178000 22 18336824174030911620
15885798 251 18051419757901599099
15906896 17 18187656816188378947
16752209 62 18336537309144557731
16945 1 18337952393457308399
17357779 13 17844232141880777439
17539 30 18269829973099717935
20197701 30 18264487274201240677
20361792 2 17838907279644617222
20567600 347 18265337192832374385
20645476 183 18334016060014462705
20681677 76 17774151435690896552
20711985 344 18337386161990663011
21033648 29 18339913802096028304
21524375 3 18266743480667332105
22224240 67 18270694082477170369
23402539 116 18342168964652107317
23419403 2 13899616529268912791
23557571 272 18272091651544100356
23558518 356 18043536225254791016
23559900 14 18130795508777276934
23598288 3 17897187877169542315
298252 57 18188776037157520697
3759504 43 18261678090690741553
53917941 68 18335969917978551100
559249 180 18338232666402605234
5845 1 12194942562193095563
58779409 54 18271803557468573918
59755656 520 18337947887793905357
633830 44 17628927728813415345
7364860 26 17547286701565359241
7615 1 17968951927879385188
81228 2 18268996556207500443
81539 233 18045217138115660117

> <PUBCHEM_SHAPE_MULTIPOLES>
386.99
8.07
3.57
1.29
11.3
1.46
0
-3.19
1.11
-6.26
0.01
0.17
0.18
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.637

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6760
  -OEChem-09031415243D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.8575   -2.0947   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.4067    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.0342   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.0248   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.5161   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    0.8436    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.4935   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    1.1342    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.0794    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.7533   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -1.1871   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.8606    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.2590   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    1.5682    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.0736    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4113   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    3.2061   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.8354    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    1.0663   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    2.8929    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.4064    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.6936    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -2.0045   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    2.7898   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.2834   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    4.2096   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.8239    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -2.9533    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3969    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    1.5150    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    1.8050   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.6595   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 0.08
11 0.4
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.01
17 0.28
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.36
4 -0.36
5 -0.57
7 0.31
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 9 11 15 16 rings
6 5 6 7 8 9 11 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001A6800000003

> <PUBCHEM_MMFF94_ENERGY>
77.8355

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340204098707977060
10616163 171 18412266142163121207
10967382 1 18267867357576006475
11132069 177 18272367632703400824
11578080 2 17387117677372131286
12553582 1 18339353175613652083
13140716 1 18123471849679589488
13221675 6 18342177795046689398
14178342 30 18338222774818544960
14223421 5 18411981338570723942
14790565 3 18267033940510625216
15196674 1 18412827984289104790
15442244 35 18194119616555668706
15536298 74 18057888137393957096
16945 1 18411693313774200641
17492 89 18337108951996358723
193761 8 18267021661150782673
19591789 44 18051131689838703054
200 152 17988640843742576527
20510252 161 18272092664723716433
20905425 154 18341897355241434774
21267235 1 18268721669663558023
21421861 104 18187926123264400962
21501502 16 18338798888318830656
23184049 29 18339078177247176651
2334 1 17691687105112232976
23366157 5 18041848286180898618
23402539 116 18342170128450808583
23463225 33 18339926016855345223
23558518 356 18189061910491549665
23559900 14 17911517598173500470
23566358 2 18341333275569079620
2748010 2 18197219148281599765
2871803 45 18411135861526676366
3312278 4 18410857698043740307
335352 9 18412829088048422357
34934 24 18412821408741946263
350125 39 18338240336396141600
43471831 8 18408318891715431354
5104073 3 18413109437770043298
7364860 26 18342459206005390782
74978 22 18121497947214030198
81228 2 18333455331060637817
8809292 202 18190182467179904123
9709674 26 18411426098189620254

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
7.07
3.07
0.68
2.57
0.47
0.01
-0.6
-0.17
-0.65
-0.01
0
0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.617

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6741
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
    3.1525    0.1126    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.8609   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    0.4341   -0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.8372    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -0.9921    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.0136   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0057    1.0881    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3642    0.9536   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714   -0.4447   -0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2606    0.4863    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4427   -1.3606    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.6066   -0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7821    2.3938    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.6224   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2244    2.0272    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    2.0967    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    1.9469   -0.5541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495    0.0638   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.5821   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.1055    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -0.6814   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.9404   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    3.1678   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    0.4385    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -1.3932    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -2.0739    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.8862    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.9708    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    1.0391   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.4484    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.4509    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -2.1552   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -2.5318    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.1873    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    2.7558   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    2.4273   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    2.5074    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    3.0536   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.1413    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    1.9797   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -0.8316   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.1496   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.9255   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.6455   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.5544   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.0994   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.8558   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.6116    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.0379   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    4.0891   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    3.1127   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    3.2615    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    1.2838    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.1726    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.2537    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -3.0489    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954   -1.1783    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 12  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6741

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.34
12 0.28
14 0.28
17 0.14
19 -0.28
2 -0.68
20 0.45
22 -0.29
24 -0.14
25 0.34
26 -0.14
27 0.54
3 -0.57
4 -0.68
47 0.15
48 0.4
49 0.4
5 -0.57
53 0.15
56 0.15
57 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 13 15 rings
6 14 19 22 24 26 27 rings
6 6 7 8 9 11 12 rings
6 8 9 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00001A5500000001

> <PUBCHEM_MMFF94_ENERGY>
92.8122

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339067208227517184
12035758 1 17917423212570084954
12107183 9 17683795515291713000
12236239 1 17748830704767619916
12403259 226 18339916125298301425
12403259 415 18131627898539502856
12403814 3 18272649086991193453
12422481 6 18273221884761539411
12553582 1 18337944688180503833
12596602 18 17603308167340670056
12633257 1 17346600823906439705
13009979 54 18041287590589488068
13073987 5 18334010588901341480
13140716 1 18196938983855366345
13224815 77 18340762736561589141
13583140 156 17678432312129933781
13675066 3 18130782382407784344
13726171 33 18196681599135123524
14178342 30 18337115544981615237
14223421 5 18411143502737674085
14341114 176 18333453165869067218
14420673 8 18265895744555266098
14955137 171 18343590641818817640
15196674 1 18410289212125459176
15209289 33 18259983790290262307
15685185 35 16957059407085916236
15788980 27 18408036303919879366
16945 1 18410283739967592871
17349148 13 17917428752539650934
17492 89 18336541728607811498
17844677 252 18407764733338421200
1813 80 17385725859007751805
18927931 339 18411418397381668247
19591789 44 18411133662656375478
200 152 13190334699758575139
20261772 1 18272088344060215955
20739085 24 18337963414291006253
20775438 99 11895025511958994697
21033648 29 17702924977474018312
21267235 1 18409173186686014266
22182313 1 17987809492281418007
22950370 63 18333733524570992712
23402539 116 18059278882538550476
23522609 53 18120127010770674116
23559900 14 18338791217544182744
312423 11 17967821569158341445
335352 9 18339637845761246717
350125 39 18410860979188004625
392239 28 18263097629460066235
4340502 62 14908191875438481527
460360 51 17984155772467074698
465052 167 18335429001128243482
5104073 3 18411410692653490320
5265222 85 18271812358969679494
57724786 102 16343131554508324288
59755656 215 18334574603521738671
7097593 13 17825654565658403323

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
11.41
2.67
1.37
4.65
1.2
-0.3
-3.67
4.06
-1.34
0.03
-0.37
-0.43
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.632

> <PUBCHEM_SHAPE_VOLUME>
284.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6726
  -OEChem-09031415243D

 42 44  0     0  0  0  0  0  0999 V2000
    1.1133    0.1035   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    0.1906   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.2857   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.1096   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.0086   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.4035    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.9925    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.2009   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.3123   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322    0.3029    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.5717   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.4149   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.8917    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3535    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.6807   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.6100   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0007    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -2.5486    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    3.3951    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -3.6769    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    2.2279   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.2278   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.3097   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.9880    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.0187   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    2.2691   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.5973    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.9536    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.8970    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -0.5852    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    0.4200    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.1610   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    1.0209   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -2.3750   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.5964    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -0.5101    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    2.9874   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -4.4878   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    3.5532    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -2.6027    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.2574    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -4.6076    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.81
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
3 0.27
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
5 0.56
6 0.27
7 0.27
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
6 1 2 3 4 6 7 rings
6 8 11 13 15 17 19 rings
6 9 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001A4600000001

> <PUBCHEM_MMFF94_ENERGY>
65.6731

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18122897638924025701
11056379 131 18338807826963568334
11357001 24 18409450327370693386
11578080 2 17343768572342605987
12553582 1 17906740550356653022
12643181 29 18194972834429178822
12788726 201 18337934771159468491
13004483 165 18266176330141190403
13132413 78 17692267639036414533
13134695 92 17689433106639653279
13140716 1 18194688295852784827
13583140 156 17168147797538217240
136203 1 18410012164943253419
13681431 1 17396977332913666837
13965767 371 17838944465740505259
14178342 30 18335971026823632738
14787075 74 18271799087083287221
14844126 61 18338502145277241402
14955137 171 17186767176366274234
15042514 8 18337397148759852595
15309172 13 18119530925212635796
15906896 17 18342450426664664959
17980427 23 17271465791934587635
1813 80 17836385004407794062
20510252 161 18342175536020407849
20600515 1 17699313227816509939
21339142 126 18339361997339438422
21524375 3 18053653681665421637
21731228 192 18193845846671152857
22182313 1 18059872640508872070
2255824 54 17332804951133970967
22907989 373 18337125556165189772
23419403 2 17129281328764441107
23557571 272 18343022229025536204
23558518 356 18338800009400559119
23598288 3 18340205288782956270
2748010 2 18123491400429067854
283562 15 18190175866337455098
3091708 16 9128504528716928977
3380486 145 17979911941114984907
352729 6 18413109437585322356
394222 165 17480296769510216369
4340502 62 17975989665871012089
4409770 3 18409441518614386935
474 4 17836924503750023585
474229 33 18337954494134269969
5104073 3 18336252506507040720
57672749 33 17402617840354172675
6138700 20 17332244196041694262
633830 44 17769372716963394532
6443956 14 17689714581626685671
7364860 26 17331960521866771037
81228 2 18261965136208347531
84936 182 17624404286526756544
90316 7 18196664105410703003
9709674 26 18342455928971367254
9981440 41 17628879505400066840

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
6.25
4.89
1.11
10.9
1.74
-0.06
-2.02
-0.72
-6.47
-0.38
-0.7
-0.01
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.272

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6674
  -OEChem-09031415243D

 63 66  0     1  0  0  0  0  0999 V2000
   -1.0008    2.4037    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -3.0025    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.6314    2.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399    0.0447    2.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581   -0.7204    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.9377   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9958    0.2236   -1.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2735   -0.9460   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9365    0.3880   -0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4699    0.4478   -0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4050   -0.0906   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0708   -2.1543   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.8002   -0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1425    1.6380   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -1.6267   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.5001   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -2.1024   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.1207   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.7281   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.6259   -1.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9715    0.2611   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.4695   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -0.7502    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.8116    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.5710    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.1610   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    2.1424   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    0.3711    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710   -0.1673    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.8204    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -1.0668   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.3789    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.1652    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -2.9789    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -2.5341   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -0.8086   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    1.8563   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.5144   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.9370   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -2.0517    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -2.9652    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -2.3064   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    2.6325   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    1.7498   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    0.3697   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    0.2844   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.6082   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    1.1563   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    0.4322   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.3743   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    1.3868   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.5456    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.9049    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.9153    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    2.6841    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    0.7036   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -0.8959   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    2.4822   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.5230   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    2.6353   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.1595    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.4374    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1756   -0.2992    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 63  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6674

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
12
3
10
1
9
13
7
11
4
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
14 0.06
16 0.45
17 0.45
18 0.06
2 -0.57
23 0.06
24 0.06
25 0.45
28 0.06
29 0.66
3 -0.57
4 -0.65
5 -0.57
63 0.5
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 6 7 11 12 15 rings
6 10 13 19 23 24 25 rings
6 6 7 8 9 14 16 rings
6 8 9 10 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
00001A1200000006

> <PUBCHEM_MMFF94_ENERGY>
94.1346

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260544558469057185
10554248 39 13973408968373336309
10693767 8 11097842017161866433
11135609 99 15719391750691764394
11796584 16 15647599065382574875
12035758 1 18410289237837000681
12236239 1 17632863019132342781
12422481 6 18188478103950248054
12553582 1 18409165519573337980
12596602 18 17632580457334188851
12633257 1 18335699498268583911
12892183 10 18337392634965294741
12925494 130 18051409574782267905
13140716 1 18194673989438274956
13224815 77 18200859760694538262
13540713 4 18120929516845494532
13782708 43 16805324418512778059
14178342 30 18337939199565779774
15163728 17 15195297412761636491
15188451 53 16370720444369098403
15238133 3 14404892575566394102
15475509 35 16587737655117515128
15840311 113 17203620255222885041
17349148 13 17748828492511302972
1813 80 16732988617551449253
18222031 100 11458420232745613614
18608769 82 18335148613163633870
18785283 64 18115875268252083045
19377110 9 18201995560633184959
1979834 28 18411142424142025454
20775438 99 11820142068987548641
21033648 29 18336260151005572893
21267235 1 18336274440071753070
21623969 137 18259707800408684211
21637258 2 15936405659095359363
21792934 111 18338791209619191625
22149856 69 18338251392596646681
22182313 1 18190164694794728630
23559900 14 18272089409950714260
23569914 2 15120661330670274873
25222932 49 16154566430951330810
2838139 119 13614244712072777857
29717793 49 12107785220452466635
350125 39 18337952286568254206
3680242 22 18411972573001435144
392239 28 18341880918201061521
4093350 32 16630535028869183100
4340502 62 18342175574601474755
465052 167 17022904566281870120
5104073 3 18265048033927322953
633830 44 16487255443739301189
8988823 20 14490480827950707838

> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
13.76
2.33
2.14
15.05
0.6
0.93
-1.42
10.75
-1.3
-0.18
-0.05
-0.46
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1207.964

> <PUBCHEM_SHAPE_VOLUME>
312.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6603
  -OEChem-09031415243D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.0001    0.7809   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.0839   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.0838   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -1.4200   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.4201   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.1246    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    0.2239    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.6816   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.6812   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2239    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.2056    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -1.9375   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -1.5310   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.5311   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.9378   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.1701   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.1376    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.2278    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.2747    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.2702    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    0.0722   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.7162   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.6936   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    1.6931   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.7156   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    0.0716   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.2749    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.2275    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.2702    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.7311   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3716    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    2.7310   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
11 0.27
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
3 2 7 8 hydrophobe
3 3 9 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000019CB00000002

> <PUBCHEM_MMFF94_ENERGY>
27.8146

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13242772341358123979
13024252 1 15720804743007469972
15310529 11 17095522941230436277
16945 1 17632578253329948978
18185500 45 18412822486525393607
21040471 1 18410847772179049494
21922407 69 16372126817982069554
23235685 24 18341342161867016105
23552423 10 18047752594327150565
241688 4 18341613681014803539
2748010 2 18411703187893841630
29004967 10 18261408718741986513
5084963 1 18272370875393257167
528886 8 18339659883338376520

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
2.84
2
1.19
0
0.28
0.39
-0.52
-0.32
0
-0.17
0
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.484

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6466
  -OEChem-09031415243D

 47 51  0     1  0  0  0  0  0999 V2000
   -1.1261    1.4832   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.5458   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.4457    1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.9455   -2.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -3.2870   -1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -3.0278    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.3293   -0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7075    1.0373    0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2281   -0.3770    0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7999    1.0871    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0981   -0.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1327   -0.0873   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -0.2285   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3186    0.5706   -0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1454   -1.0407    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.2624    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.0194   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.3033    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.9259    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.4773    0.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2367    0.7716   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -2.5553   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -1.5268   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.6213    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -0.4408    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.9964    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.7626    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.0148   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.5474   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.0270   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.0904    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.9908    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    3.1230    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    2.5623   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    2.7203   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.2918    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.7745    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    0.8777    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -1.8958   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -2.3138   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -1.3769   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.2175    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.9858   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    0.1079    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.1038    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.0500    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -4.2450   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.42
11 0.06
13 0.06
14 0.42
15 0.14
18 -0.28
19 -0.29
2 -0.68
20 0.42
21 0.66
22 0.66
24 -0.29
25 -0.3
3 -0.68
37 0.15
4 -0.57
42 0.15
43 0.4
44 0.15
45 0.15
46 0.4
47 0.5
5 -0.65
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 22 anion
5 7 8 9 10 11 rings
8 1 9 10 13 19 20 21 24 rings
8 7 8 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000194200000001

> <PUBCHEM_MMFF94_ENERGY>
96.1651

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.051

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18192996152037499824
11132069 177 18273495662956239761
11578080 2 17972846346235852788
12173636 292 18272094919587009617
12403814 3 18040151838222444045
12553582 1 18413109455092602688
12592029 89 17968364642171681643
13140716 1 18195807598995952618
13172582 1 18410571756295669704
13224815 77 18333453140099425712
13538477 17 18262234542754360850
13583140 156 17603856836622810416
14178342 30 18200029521508745456
14223421 5 18195540185868574465
14787075 74 18130234873357560657
14790565 3 18268732591623532320
15209289 33 18271816725832983139
15309172 13 18409730655517107601
16945 1 18201155464644796517
17349148 13 18343291570703765690
17357779 13 17619618520580757247
17980427 23 17774707754141343024
18186145 218 18413386553349776916
18219364 16 18261387810967913533
200 152 18270382967382179029
20028762 73 17844249751437764663
20600515 1 18201992249224027744
2334 1 18197494241237601849
23402539 116 18131347493130701564
23559900 14 18272374200890051300
238 59 18047436059595719847
2748010 2 17837206344093963682
34934 24 17702941423162516865
352729 6 18269561687746247654
4340502 62 18262533481395086793
465052 167 17823152249224171275
469060 322 17027976793751346971
633830 44 18131073718640203036
81228 2 17759233390072675827

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.88
2.64
1.58
2.81
1.54
0.29
-1.15
-0.8
-0.26
-0.14
-0.63
-0.17
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.824

> <PUBCHEM_SHAPE_VOLUME>
251.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6307
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
    2.7841   -2.5336    0.0216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    0.6208   -0.3827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    2.6229    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -0.4646   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    1.8811   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.3896    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.8666    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9642    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.5358    0.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8566   -0.9257    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.7698   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.4436    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    1.4160    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9041    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.0060   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.8221    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.3668    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    0.0948   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.7826    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -2.3886    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.8257   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.5567   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.5041    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.9704   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -2.8867    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -0.0595   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    1.1592   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -0.1622   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.9525    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.3513    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6307

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.1
12 0.09
13 0.54
14 -0.15
15 -0.01
16 -0.15
17 0.18
2 1.45
20 0.4
23 0.37
24 0.15
25 0.15
29 0.42
3 -0.57
30 0.42
4 -0.65
5 -0.65
6 -0.87
7 -0.73
8 -0.98
9 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
6 10 12 14 15 16 17 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000018A300000001

> <PUBCHEM_MMFF94_ENERGY>
40.2692

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263652916780166412
10756046 5 18266457594716848277
10967382 1 18409738390853531922
11132069 177 18410011074053306184
11471102 20 18335421262019234110
11543360 7 16343426192979313570
12403260 363 18411413995419893768
13140716 1 18050854617208252448
13380535 76 18335422395779889002
13675066 3 11674871187138275767
14250199 8 18335987458714723551
14576447 43 18129647738417415591
15442244 35 18121224177725387210
15536298 74 18341898446421779042
16945 1 18338243755274576930
17349148 13 18262782021924404170
17959699 21 18114174190978207757
18186145 218 18261401017950202606
192875 21 18262507105220238786
200 152 18343578542990669509
20645477 70 18337107874080613735
21501502 16 18268434533587265218
231179 274 17458339753878095046
2334 1 18337679607135965330
23402539 116 18340759433562777692
23402655 69 18339634560854673893
23493267 7 17458340888076385737
23557571 272 17489297547514361258
23558518 356 18262529069735588867
23559900 14 18409450293496277602
25147074 1 18267870471279486426
2748010 2 18264499403173235506
2871803 45 18412823577415269461
34934 24 18341603858656738531
352729 6 18191600833248699650
4028521 119 18334856117273980735
4072396 5 18189596341820044722
5104073 3 18338522932765609915
57005193 9 18335975445522313555
57096353 35 18412831291192338039
58051976 378 18411140238314563894
69090 78 17917992810626465262
7364860 26 18269840831093806394
9709674 26 18340216189051737662

> <PUBCHEM_SHAPE_MULTIPOLES>
343.6
8.06
2.25
1.02
1.93
0.06
-0.2
-0.45
-2.59
-1.08
0.21
0.27
-0.11
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.372

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6291
  -OEChem-09031415243D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.9057    0.9012   -1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.0683   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.4318   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9058   -0.7710    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4064   -0.9117   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0343    0.2399   -0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3199    0.3749    0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8437    1.7137   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.9319   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.6493   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.2939   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -2.1277    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.3661   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.2564    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.2967    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.0120    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.6793    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    1.3966    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.1057    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.2889    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    0.0383   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    1.0362    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    1.1464   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.6176    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0369   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.4487    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.8784    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.5919   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.7094    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -2.4019   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.7248   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    2.5460    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -1.5686   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -1.6905    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.0444    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -2.0020    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.3427   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.5146   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.2470   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.7115   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -3.0256    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.6027   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    2.3935    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -2.0835   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    2.2229    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.3527    3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.6946    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    1.7637   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    0.8738   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 -0.14
15 0.14
16 -0.14
17 -0.2
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.18
23 0.28
42 0.4
43 0.15
44 0.15
45 0.15
46 0.18
6 0.48
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 6 9 11 rings
6 14 16 18 19 20 21 rings
6 3 4 5 7 8 10 rings
6 5 7 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000189300000001

> <PUBCHEM_MMFF94_ENERGY>
87.6501

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603586361563915664
10411042 1 17615409594169938658
10906281 52 18268448948309854700
11315181 36 17917991706487703640
11578080 2 17025136441716227623
11796584 16 14908184132055513276
12236239 1 17704073984568585312
12403259 415 18335691780624251228
12403814 3 17603300441142715919
12644460 14 18260545580977229314
12788726 201 16988009262603415857
128620 24 17458063750694818758
13140716 1 18264779929141645513
13224815 77 18409163307475159003
14341114 328 18342458123240712786
14765038 42 18270415926549765248
14790565 3 18339085981524753784
15163728 17 15481005419377343721
15183329 4 18410012109931838510
15196674 1 18409445899333361534
15209289 33 18413671331034785105
15788980 27 17748824120245073376
1601671 61 18413389830652163490
16945 1 18265602196129677859
17844677 252 16128655279796370880
18186145 218 18409724067306352750
19489759 90 15195566793015729817
200 152 17847059995556180418
21033648 29 17968079937422243156
21236236 1 18338236080200128587
21267235 1 18338239374761687487
21756936 100 17846787291161125489
23198884 109 17132117939487640464
23402539 116 18411130368579938086
23402655 69 18202002140364768326
23522609 53 18195274233094510864
23536379 177 16558753399612922408
23559900 14 18341886455015740984
3004659 81 18261110748014664746
335352 9 18410008840559471284
34934 24 18335976485373891119
350125 39 18409166632439560268
3545911 37 18408884044390625622
3680242 22 18335698300563766858
4340502 62 16298386855985879106
5104073 3 18411134779543123658
542803 24 17632578249478015464
59755656 215 18409167680411360030
633830 44 18130785689738298084
9709674 26 18410295808894928806

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
12.31
2.04
1.2
11.77
0.7
-0.04
-3.55
-0.76
0.02
-0.17
-2.02
-0.36
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.428

> <PUBCHEM_SHAPE_VOLUME>
252

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6249
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.5402    0.6609    1.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.1944   -1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.6026   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.5119    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.0152    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.8786    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.7828   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -2.1792    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.9926    1.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1535    1.4644    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.4391   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6744   -2.0731    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8408   -1.8263   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7308    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    2.7834   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.4262   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.7785    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -1.4271   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3056    0.0677   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.8483   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.6182    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    2.2249   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.9949    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    2.7983   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.3276    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5810   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -3.0788    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.8051    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3598    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.2624    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    3.4790    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.6302   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    3.2850   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.5698   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.7709   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    1.6146   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.0218   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.1784    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.4121   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.0230    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.8506   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.4423    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    3.8704   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
29
23
19
28
6
25
12
20
3
2
16
26
13
1
27
22
18
24
8
17
10
9
30
7
15
21
4
14
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.47
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.37
36 0.5
37 0.36
38 0.36
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.59
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
6 19 20 21 22 23 24 rings
7 1 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000186900000005

> <PUBCHEM_MMFF94_ENERGY>
65.7104

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16878798092737037922
10498660 4 18271529817986510484
10673678 19 18195519291454852525
11370993 70 18408882962349355132
11640471 11 18410860975135299146
12403260 363 18339358548417039032
12788726 201 17346888827476384865
13224815 77 18337400430109299824
13583140 156 17750244603685527195
13617811 41 18339629149339240889
14251764 38 18188771622174272653
14787075 74 18335986480090207059
14790565 3 18200884963832241265
17492 89 18412265055943434830
20715895 44 18264197011969881981
21033648 29 16950562134566321581
21623110 236 18411989065823908537
21864079 5 18336549421136701670
22149856 69 18271536355755209731
22749437 52 18335985371661278460
23227448 37 18409165554001563343
235170 7 16271379637403358844
23557571 272 17916585500135967734
23559900 14 18343299237115251274
345986 75 16737465653334232114
4340502 62 17458348554941383195
469060 322 17901971942498527121
474 4 18114464543472730410
5048184 11 18336558204266194612
526903 126 18338801237739944136
5895379 119 17844819087995952928
6034566 193 17463153553292641332
6328613 192 18188498007995054780
9981440 41 18048875492748290010

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
9.38
3.29
1.38
0.3
0.3
-0.08
3.75
0.9
-1.4
0.19
0.23
0.07
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.077

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6231
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
    4.5959   -0.7501   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -0.4266   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.3456   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5803    0.7856    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0788    0.9124   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6108   -0.4198    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7255   -0.1596   -0.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5555   -1.6776   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    1.9866   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6167   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3838   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.0742    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.1565   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.3270    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.1872    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    0.8641    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6316    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.7113    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.0052    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.4907    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.3258   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -1.1601    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.5511    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    1.0882   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.5885    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.9359    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.4995   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.7061    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    2.5180   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.5766   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.5621   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.7406   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.7260    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    3.0211    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.9194    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.7599   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.9929   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.1155   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.6866   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.8356    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0968   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.3175    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -1.6989   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    1.4889    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    1.6191   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.3108    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -2.4067    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -1.5582    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 -0.28
15 0.14
16 -0.28
17 0.14
18 -0.2
19 0.2
2 -0.57
20 0.06
21 0.45
22 -0.18
43 0.4
48 0.18
6 0.14
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 7 9 11 rings
6 14 16 17 19 20 21 rings
6 3 4 5 6 8 10 rings
6 5 6 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000185700000001

> <PUBCHEM_MMFF94_ENERGY>
58.3194

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201143448196812608
10062212 137 18408880750483265931
10447042 23 18408876356541603751
10759866 29 18041850630968941036
11132069 177 17774999106882911950
11578080 2 17604966214207729844
11796584 16 17749389264932629971
12107183 9 17610892396791225120
12166972 35 17894633677557177397
12236239 1 17967534554285384690
12403259 226 18339642239882282612
12403260 363 18409163285979424841
12553582 1 18339662078430622881
12633257 1 18337958887242333409
12670546 56 17676763206218641616
12788726 201 18341902886990936056
12839892 36 18340191995416583074
128620 24 17274824640536614509
13134695 92 15936418831739016238
13140716 1 18197770201434418410
13224815 77 18413114965266280481
13533116 47 17821722810677075402
13583140 156 17458637747214792753
13862211 1 18412820296545824643
14178342 30 18126848183912046000
14252887 29 17274831233042460172
15183329 4 18341890759131939349
15196674 1 18412549829306484569
15375358 24 18343587347789917583
15788980 27 16950282910300192603
15880784 105 16272204189424639199
16752209 62 18411145701291463706
16945 1 18268444450746002776
17349148 13 18408040693360547139
17492 89 18408043991880483562
17862501 102 18334570209653585424
18222031 100 18131069346189103884
18681886 176 18341617040533725820
200 152 17846500340037931825
20028762 73 18202558492721591591
20261772 1 17775283884715788951
20645477 70 18130793360317735055
20715895 44 18044647595482749125
21033648 29 17131255867016911914
21069387 34 17095244687695307040
21267235 1 18340780298999412463
22079108 93 14907887314727750158
23402539 116 18343578559975450943
23557571 272 17988934322815457685
23559900 14 18199754639728996006
2871803 45 18411421708875013853
3004659 81 18334296465496740012
3286 77 18187078442981082116
335352 9 18339929224958597373
34934 24 18197212766598780584
351380 180 18412263943166044487
3680242 22 18337112259246803203
4072396 5 18411689972390215579
439807 62 17676490605604980795
465052 167 18334297569604353354
474 4 17315086682325565276
5104073 3 18410578409442787009
5283173 99 18261383404938551781
5374978 207 18413105078288520984
542803 24 14345793855516606703
59755656 215 18339931424277999222
6913067 236 17703774930106044391
8509985 295 18335130995075436202
9709674 26 18270410399259248759

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.54
2.07
1.27
6.66
0.57
0.05
-2.32
-0.44
0.22
-0.33
-1.65
-0.36
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.872

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6230
  -OEChem-09031415243D

 48 51  0     1  0  0  0  0  0999 V2000
    4.6613   -0.6933   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -0.8407    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.7693    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2400   -0.2344   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468    1.0605   -0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7593   -0.2815   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4645   -1.5644   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.2271    0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4067    1.9313    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.3800   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.0046   -1.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011    1.2732    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.1194    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.2387   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.3403   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    1.0164   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.2180   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -1.0322    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.7292    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    0.7540    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.6198    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -1.6869    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.3334    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.4684   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.6475    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.0063    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.2973   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.4841    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    2.6434   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -1.1614   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.3430   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    0.4711   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    1.7625   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    1.4166    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    3.0743    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.8082    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    1.1666   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -0.5193   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    0.4170   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    2.8041   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    3.0396    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -2.0259   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -0.9202   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.6004   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.1126    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -2.5405   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.5001    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -2.2678    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 44  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
15 0.14
16 -0.28
18 -0.2
19 0.06
2 -0.57
20 -0.14
21 0.49
22 -0.18
44 0.4
47 0.15
48 0.18
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 8 9 12 rings
6 11 16 17 19 20 21 rings
6 3 4 5 6 7 10 rings
6 5 6 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000185600000001

> <PUBCHEM_MMFF94_ENERGY>
63.8962

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.708

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 14476961160008569995
11132069 177 17846773005735953781
11552529 35 17131548478849608775
11796584 16 16370999750587908515
12236239 1 18113625551892492972
12403259 415 17561079186035808592
12403814 3 18272367581881302341
12553582 1 18342173371340975591
12633257 1 17774713242591841945
12892183 10 18261377924322307536
13009979 54 18188493450374850924
13140716 1 18128816524299919719
13224815 77 18413668023883632309
13533116 47 17895188883632056995
13583140 156 18041539404337091708
13675066 3 17275103920600433533
14081887 123 17846490401235598435
14178342 30 17984986998820437600
14223421 5 18342177704810093901
14341114 176 18410862070125099888
14787075 74 18045498874774009468
14790565 3 17693378158323498816
15196674 1 18272932747362745189
15375462 189 18335978735456485529
16945 1 18200589194396923076
17349148 13 18260547826928574423
17492 89 18262516983482074099
1813 80 18040444308378898885
18186145 218 16845572006834092790
19862831 5 8286204946129922413
200 152 14345794972345110765
20028762 73 17845090852147521375
20261772 1 18130790074699492687
20739085 24 18341623658255727429
21033648 29 17059766715705102801
21069387 34 16950285065877935720
21267235 1 18343030990168086711
21421861 104 18337394842103861202
22182313 1 17844814680758270213
23503953 91 17632295700785770193
23557571 272 17917998239238300117
23559900 14 18057608668319928894
2748010 2 17771062692284002996
2838139 119 14188467924128246003
312423 11 18187936049065586188
33382 64 17095530604042936699
3472631 163 13614249153232602795
4340502 62 17749387118234380568
465052 167 18408892844810588547
474 4 14188989229477592370
5104073 3 18341327816729385592
7064713 232 17489872652620823307
7097593 13 17901374598342030130

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.41
2.14
1.55
3.93
0.62
-0.21
-2.72
-3.43
0.25
-0.35
-1.05
-0.7
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.149

> <PUBCHEM_SHAPE_VOLUME>
240.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6197
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.4952    0.9739   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    2.1301   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -2.1770    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.0439    1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.0645    1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.0171    0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221   -1.9339   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8220   -1.3102   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    0.5948   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298    0.3979    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2627   -0.9050   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.9540    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.4036   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.1751   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.5437    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    1.4051    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.8370   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.4459   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -1.1103    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.1816    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -0.2291    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.1233   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -2.0736   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -2.7576   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.5021    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.2044    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -1.3477    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -0.6786   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.7401    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.2909   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    0.4329   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -3.3108    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.8003    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -3.0229    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    2.3270    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.6758   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    0.9968    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.4636   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.7854   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.2091   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.8998   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.1842   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.2385    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
18
20
25
4
2
16
5
9
15
22
7
21
12
14
24
6
10
19
13
3
1
23
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.06
12 0.45
17 0.06
18 0.06
19 0.57
2 -0.57
20 0.57
3 -0.57
4 -0.57
42 0.4
43 0.37
5 -0.49
6 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 5 14 17 18 19 20 rings
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000183500000008

> <PUBCHEM_MMFF94_ENERGY>
41.3914

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272658951818980982
11045977 3 18344146985885593320
11132069 177 18410014347113882269
11370993 144 18342175544420386401
11405975 8 18342179959630923155
11543360 7 8286201651652473670
11615757 297 16200158736953145947
12346177 29 18333443240521490735
12507560 40 18201441414650369053
12553582 1 16660361480658686182
12596599 1 17458623470801419243
12633257 1 18200887174943404257
12670546 56 18412820300650738495
12707595 3 15068620504692802836
128620 24 10879989159794635791
12892183 10 18268147741462329335
13004483 165 17414694751936903623
13224815 77 18187928421161327566
13533116 47 18411133641129265699
13583140 156 18059570338417857128
13675066 3 18410858784696755415
14178342 30 18188208809548534555
14251758 9 17749384820163172109
14289901 80 18198905996713438410
14341114 176 18341055142361956528
14420673 8 18192999205833912306
14866123 147 16256186181946126830
15295992 7 17917425415044295601
15375358 24 17846503621319028287
16752209 62 16370991975958565572
17492 89 18116160041579079947
17804303 29 18410583859371007207
1813 80 16950285104611737084
19050596 39 18411419518188439751
20281475 54 18113341941721125670
20681677 76 18201711898806080961
20775530 9 17026255723664426050
21065198 57 18342457049414349840
21065199 12 18342174509385963698
22169311 14 18342455924396655828
22646028 1 18040437689391079711
22646028 28 17967813877088062006
23402539 116 18341610379039515069
23503953 91 18187644729913102189
23559900 14 18341061760785214652
2838139 119 13684358322451050659
3286 77 18411697677951570902
351380 180 17988922232630173465
42 15 18409449159223854894
49207404 50 18131071592657459768
5104073 3 18343308084658029043
5374978 207 18272372009433311355
5924683 9 18201713003240573255
633830 44 16588311596023848573
9709674 26 18342184349214723895
9981440 41 17106234585609888461

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
10.26
2.31
1.28
0.41
0.53
-0.03
0.86
-2.6
-0.66
-0.62
0.83
-0.17
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.213

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6185
  -OEChem-09031415243D

 61 65  0     1  0  0  0  0  0999 V2000
    1.8483    1.2417   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    1.0020   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459    0.5901    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -2.1000   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -0.5722   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.6617   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    0.4659    0.0398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4296    0.4718   -0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6070   -0.9536    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4084   -0.4849    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8411   -0.4822   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3944    0.9781   -0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8238   -0.6957    1.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -1.8648    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.8929    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    1.1019    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    1.9000   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.9334   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    0.4427    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.3637    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -1.6359   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    1.5411    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -0.7975    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    0.6256    1.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7485   -1.1056   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.3205    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -1.3351    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.9002    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    0.7486   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.1316   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -0.1080    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.5815    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.5471    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -2.8894    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.3767   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.5325    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.9244    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.1862    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    2.5430   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.3438    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.9606   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.6967   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    1.1784    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    0.0164    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -2.3849    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -1.4882   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.7765   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.0574   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -2.6258   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    2.5033    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.7285    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -1.4483    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.8211    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    1.0301    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.9231   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.6124   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.1028   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.8491    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -2.0700   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    1.8502    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357    0.3585    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 55  1  0  0  0  0
  2 12  1  0  0  0  0
  2 57  1  0  0  0  0
  3 24  1  0  0  0  0
  3 61  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6185

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.06
12 0.28
13 0.14
2 -0.68
24 0.28
25 0.45
26 -0.28
27 0.42
28 -0.14
29 0.71
3 -0.68
4 -0.57
5 -0.43
55 0.4
56 0.06
57 0.4
6 -0.57
60 0.15
61 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
5 5 26 27 28 29 rings
5 7 9 13 16 19 rings
6 11 12 20 22 23 24 rings
6 7 8 9 10 14 15 rings
6 8 10 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000182900000003

> <PUBCHEM_MMFF94_ENERGY>
102.2284

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.213

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17531249487124630088
10165383 225 17846224332602042523
10366900 7 18201142291985524081
11552529 35 17130971217949041295
11578080 2 14924768000953774487
11796584 16 16272208600656830334
12166972 35 13038893448141876817
12236239 1 18412829087810817921
12293681 4 16773804688192488057
12553582 1 18114731694443566537
12596602 18 16515684433725559168
12616971 3 18336538348959068930
12633257 1 17774996882332368059
12788726 201 18200031725318001328
128620 24 15430034340250185616
13224815 77 18334286565918863115
13583140 156 15791999117175030167
13631057 29 15864642785486469467
13726171 33 18114464440199395344
13782708 43 15482097405705576151
13914758 101 12463299059519581283
14251758 9 14333414445567596848
14341114 176 17894354354026603416
14790565 3 18334019380367392156
14840074 17 18407477769097854333
14856354 85 17560805454389280260
14955137 171 18261405450330338052
15183329 4 15769782329711321488
15209289 33 18341890809532025075
15238133 3 17203339883462068953
15788980 27 18261107461420184470
1601671 61 17989487407698238754
17349148 13 8070023397956245442
17857418 61 10735884950304203980
19377110 9 13623527943900306344
19489759 90 14189575221740522387
200 152 11818998491554114123
21033648 29 18338220609770100872
22079108 93 16153714245426745032
23198884 109 16988842770043087545
23402539 116 18260824899901098678
23522609 53 18199210488789907352
23559900 14 17631717374570075544
350125 39 18334861631901537201
4325135 7 16588032307153849608
4340502 62 15285358423072545704
5104073 3 17967807198762180992
542803 24 18343865511204210418
59755656 520 17561361769377741359
633830 44 16630230485786675296
6913067 236 13118000024263352704

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
12.91
2.02
1.68
9.81
0.09
-0.03
-2.34
-0.02
-0.44
0.47
-1.38
0.18
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.169

> <PUBCHEM_SHAPE_VOLUME>
302

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6167
  -OEChem-09031415243D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7092    1.9623   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.1447   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.8080    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    1.7036    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.2932   -1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -4.5911   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.2662   -0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.1190    0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1505   -2.2386    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.9813    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -0.8614    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.1318    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.5577    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.4424    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.3180   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.0363    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.0390   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.5994    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    1.4051   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.7310    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -0.0364   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -3.4949   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    1.8511    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.1971    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -3.3625   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.2372   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.5157   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -0.1739    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    1.1523    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.0014    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -3.0285    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -2.5888    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.3689    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -1.2833    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.4372   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.5659    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -2.0546   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.5019    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.7551    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -2.6592   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -3.0029   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -4.3355   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    0.3762   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.9049   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    1.9032   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    3.9699   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    4.0477   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    3.6061    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.0258    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -1.1767    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.1173   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    0.0627    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622    1.4213    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    1.5637    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6167

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
20
21
9
10
19
2
14
13
4
8
3
6
18
15
5
7
17
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000181700000001

> <PUBCHEM_MMFF94_ENERGY>
134.9986

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18408881841304517966
11370993 70 18201434805260241910
11488393 25 17975680706796947090
12236239 1 18334853922372093513
12422481 6 17978480093545066978
12788726 201 17687174705319114466
13140716 1 17458904972281527232
133893 2 17912671036750905027
13583140 156 17272003466147682968
14955137 171 17895204280810224945
1813 80 17834394519189692707
18681886 176 18339631330691588600
20691752 17 17897167922720252259
20775438 99 16331558288235343431
21033648 144 18114175393184331445
22149856 69 18270420317351410505
22182313 1 17899973838267126077
23366157 5 18265894649264739419
23419403 2 17613771051329424923
23559900 14 18202283606804460784
23598288 3 18046630285176952626
38695281 34 18341609296164554143
4017518 198 17989208136710541774
404807 14 16908646367984009766
474 4 18259982656877806129
5081480 168 17910957937768772605
5265222 85 18271532009052905828
59755656 215 18268993089852634653
6287921 2 18198617731747120559

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.89
3.95
2
5.69
3.72
-0.16
-6.51
0.5
-2.37
-1.91
-0.56
0.54
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.993

> <PUBCHEM_SHAPE_VOLUME>
305.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6166
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
    5.2407    0.2480   -0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -0.5516    1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -2.0595    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.1130    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0494   -0.0147   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2799    1.0444   -0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9342   -0.3255    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3931   -0.4800   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3290    0.3819    0.6797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4300   -1.3519    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.5200   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.3730    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.1968    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    1.9207    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7683   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.0177   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    2.1049   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -1.7396    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.6473   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.2621    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -1.8018    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    0.7322    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -0.5468    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.5646    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    1.0024    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.1313   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.3261    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.1287    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.4190    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1926   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.6746   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.4440    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    3.1901    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.7324   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    3.1595   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.1879    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.2991   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.3479    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.8940   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -0.8642   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -0.1118   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    2.2582   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.9298   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.7543    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.6561   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.1418   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6065   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.6162   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -2.6562    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -1.9272   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    1.6373    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -2.3146    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -1.3868    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -2.2882   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
15 -0.28
17 0.14
2 -0.57
20 0.45
21 0.06
22 -0.14
23 0.49
24 0.34
3 -0.68
51 0.15
54 0.4
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 9 12 14 rings
6 4 5 6 7 10 11 rings
6 6 7 8 13 15 17 rings
6 8 15 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0000181600000001

> <PUBCHEM_MMFF94_ENERGY>
67.2621

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 13262397760683411285
11405975 8 18201997767534010906
11578080 2 16662881419776543535
12166972 35 17749113292030129796
12236239 1 17821732714887275868
12403259 226 18410284830963840408
12403259 415 18260539052252451124
12422481 6 17988647380398081495
12553582 1 18339066146937980241
12616971 3 17989200477522238078
12633257 1 16988562450207026521
12788726 201 17774457047877759624
13140716 1 18269272533473286067
13224815 77 18411695530230721381
13288520 33 18410011005360099100
13533116 47 18261110768851237130
13675066 3 18059850705314149912
13862211 1 18412541024729074831
14251764 18 18334855022569153026
14341114 176 18408605872328252632
15042514 8 18267585710848486160
15196674 1 18411697724795544329
15209289 33 18334855021730383035
15788980 27 18260264144285614231
17349148 13 17822011990977803018
1813 80 17458621259051705797
18186145 218 18115294678756680604
19141452 34 17775287209548048703
19591789 44 18411415145964661874
200 152 12829482671556097849
20028762 73 18202277034914265454
20261772 1 18201717387979649887
21150785 3 17095815364959960662
21267235 1 18409736144437949554
21279426 13 18337668595008584524
21682296 61 18200599077370326774
21792934 111 18411132529486857169
221490 88 18409448124369066184
22182313 1 17773604823085999332
22950370 63 18408042930901442800
23402539 116 18342731918720900902
23503953 91 16702018716281166228
23522609 53 18121251793980803444
23557571 272 18272658926065280669
23559900 14 18409440418749578048
296302 2 10592046868732656205
3004659 81 18187647973626228026
335352 9 18411134702144157893
350125 39 18410294704940367784
4214541 1 18410009905838188209
4340502 62 14908186364884541055
465052 167 18341615897993290822
5104073 3 18272088326743373001
59755656 215 18261672584437770559
7495541 125 18412263952178251704
9709674 26 18264487458642208803

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
12.18
2.31
1.06
1.47
0.56
-0.45
-5.18
2.7
0.59
0.25
-0.15
-0.14
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.833

> <PUBCHEM_SHAPE_VOLUME>
262

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6127
  -OEChem-09031415243D

 45 47  0     0  0  0  0  0  0999 V2000
   -3.6762   -0.0188    0.1242 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.2512    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -1.2754    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.2508   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.2806   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.0090   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.0365   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -0.0137    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    0.0008   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -1.2646   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2765   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.8859    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.9028   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -1.8811   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    1.8981    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.1070    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.1338   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -3.1024   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    3.1293    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -3.7153    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.7470    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.2879    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.1109    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -2.1462    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.2873    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    2.1772   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.3224   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3769   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.1968   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    0.8574   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.0405   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -0.9386   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.9178    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.0010    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    0.8814    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.4276    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.4405   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.4190   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.4324    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -3.5846    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    3.6153   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -3.5764   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    3.6072    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -4.6663    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    4.7057    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
6127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -1.01
10 0.03
11 0.03
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.5
20 -0.15
21 -0.15
3 0.5
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
6 -0.28
7 0.5
8 0.5
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
6 1 2 3 4 5 6 rings
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000017EF00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9088

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17407402435084032561
11578080 2 17242437340176959468
121448 382 17622142986223878301
12160290 23 16971660426820801150
12532896 13 17908986852506613412
12549972 3 17894917274691058297
12553582 1 18121223069545034687
12707595 3 18263646160876081727
12788726 201 17182771078780390067
13134695 92 18267574715700040519
13140716 1 18266457800722310608
13149001 5 17684057229040031541
133893 2 18193526021931521431
13533116 47 18411428319700211787
136203 1 17330553146840617626
13681431 1 18339918199930457510
13878862 14 18338508644132809765
13955234 65 18410864282497377449
14022347 108 17621061771309861279
14178342 30 18120380015025448659
14223421 5 18335986458382657567
14787075 74 18260838051307730318
14955137 171 18342739615898420274
15042514 8 17039510765538159882
15309172 13 18047748496997434917
15842332 3 17846494847012130919
15906896 17 17326607502309776002
16752209 62 16966313501701196710
17868525 174 18192717731178669593
1813 80 18055920896280477031
19591789 44 18122911090439239102
20510252 161 17259328978495838218
20567600 347 18121497114011701291
20600515 1 17693945093995365252
21120745 212 17764609628950658918
21304303 282 17046783957461682492
21524375 3 18124590044552428244
21731228 192 18049717717885221000
22112679 90 17837232380117153268
2255824 54 18410858758816357439
22907989 373 17401205569566709166
22956985 138 18114729517180536850
23366157 5 18334576845509939301
23419403 2 17681515244197864156
23557571 272 17907291053806307614
23558518 356 17834947956075071510
23559900 14 18335129861605009471
2748010 2 17979050718330238692
283562 15 17620751026342330159
3091708 16 9327516111954022498
31174 14 18408887309045811975
4175511 71 18197221338931263363
43471831 8 18194115454806023439
4409770 3 17181084423653702221
458136 41 18265348367936683329
58807428 26 18194956572485010144
6049 1 17967534532910781821
6138700 20 18410581669971563758
633830 44 17914909857374303933
6442390 28 17906749342011860913
6786 2 17976278029362556106
70251023 43 18338790110271126735
7364860 26 18413670214264101806
7615 1 17846773001968533061
81228 2 17404577771470381124
84936 182 18271815682235422001
90316 7 17762616192240588683
9841814 1 18335417907507435803
9981440 41 18122613118609228681

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
6.27
4.98
1.36
9.98
0.16
-0.13
-0.19
-0.21
-7.74
-0.59
-0.22
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.157

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6103
  -OEChem-09031415243D

 16 17  0     0  0  0  0  0  0999 V2000
    3.7866    0.8199   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.9971   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.2494    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    0.2874   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.6235    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.7519    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.1366    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.2482    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2255    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.1566    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    2.2086    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.7516   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -1.8477   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.5586   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    1.1644   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6103

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.28
3 -0.57
4 -0.88
5 0.23
6 0.14
7 -0.15
8 -0.15
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
3 3 4 9 cation
5 2 3 5 6 9 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000017D700000001

> <PUBCHEM_MMFF94_ENERGY>
16.67

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260550021767470044
11471102 20 18410569548867082861
12897270 3 18411138030353201036
12932764 1 14045453397876864469
13380535 76 18409729577570376730
14325111 11 18410573972329995680
15775835 57 18342177782145820244
16945 1 18410855464438966336
193761 8 17834395618711362852
20645477 70 18267860597719748951
20871998 184 18056766652592435542
21040471 1 18338799017468640226
23235685 24 18409724084354418016
23402655 69 18341317904667390197
23463225 33 18334008363997375858
23552423 10 18191589653079523878
2748010 2 18193275182972071388
369184 2 16153421770500627864
5084963 1 18272088249407372818
528886 8 18411132562965367314
53812653 166 18343297106726901288
7364860 26 18270680845039810254

> <PUBCHEM_SHAPE_MULTIPOLES>
212.41
4.9
1.49
0.6
0.04
0.36
0
-1.36
0
0.35
0
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.503

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6093
  -OEChem-09031415243D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.9272    1.0688   -0.0076 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -1.9065   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.5946    0.0158 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8129    1.5126   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.2118   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.1115    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.4223    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.2829    0.0057 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0608    1.5843   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.5088    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.6830   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.1939   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.1092    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.3712    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    2.2327    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.9540   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.0759   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.8367    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.2727    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -2.3010    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6093

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.08
10 0.3
11 0.69
12 0.44
13 0.12
14 0.08
19 0.37
2 -0.57
20 0.15
3 -0.52
4 -0.52
5 -0.42
6 -0.73
7 -0.57
8 0.96
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 donor
5 1 7 12 13 14 rings
5 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000017CD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9649

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008853365530773
10980938 120 18409730664281134888
11471102 20 18410853270079962812
12032990 46 18408047303600266691
12346645 6 18342458140832064734
12932764 1 17489582419730964411
13380535 76 18410292549130477338
14144814 61 18410856551086882328
14325111 11 18410293605644731973
14415576 193 18336550516327157516
14897335 6 18412542149778202870
15196674 1 18410575067493791717
15442244 35 18195810674202897320
15536298 74 18341895182056489606
15775835 57 18411702110030785660
18186145 218 18342182120131491005
200 152 17988923375033224560
20201158 50 18411420622369646186
20528008 55 18412260666069178297
20645477 70 18341612581640572862
21267235 1 18410865368718278262
23402539 116 18201710752149936061
23402655 69 18343299253883618501
23463225 33 18410012108945128622
23559900 14 18343581803214037138
449060 50 18335985366907323380
449060 62 18341335573656345740
5104073 3 18410012117593086433
69090 78 18341046397718929439
7364860 26 18343021073790284958
9709674 26 18411425032969250030

> <PUBCHEM_SHAPE_MULTIPOLES>
254.43
7.44
1.75
0.58
2.75
0.09
0
-1.31
0.1
-0.6
-0.01
-0.03
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.274

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6083
  -OEChem-09031415243D

 37 39  0     1  0  0  0  0  0999 V2000
    4.4798    1.6292    0.0623 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.7489    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.8912   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -3.7185    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.4657    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.2634   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.7934   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    2.6141    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.0675    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    2.0201   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.1090    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.4999    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.7958   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9392   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5341   -2.5673   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1975   -1.2041    0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1325   -1.4814    0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0125   -0.5046   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0704    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2116   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    1.2319   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.5024   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.7255    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.2418   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.8804   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.8615    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -1.8970    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0070   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.0358   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -3.5351   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -4.0681    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    1.4979   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.5038    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    3.5455   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    2.9671   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    3.0463   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    1.2765   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6083

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
56
32
2
57
27
7
39
12
16
49
24
55
11
22
40
44
34
4
13
41
35
33
15
38
14
52
50
9
19
1
23
31
48
30
10
45
21
42
46
28
20
26
3
36
51
29
58
43
37
8
59
53
17
25
47
18
5
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.4
35 0.4
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 11 12 23 cation
3 9 10 20 cation
3 9 11 19 cation
4 1 6 7 8 anion
5 2 14 15 16 17 rings
5 9 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000017C300000006

> <PUBCHEM_MMFF94_ENERGY>
18.8068

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261106400426352615
10498660 4 18412266116525400592
10871710 139 18196648729491249519
10906281 52 18336840732063163529
11578080 2 16444732870969910583
11796584 16 10807942535029504144
12173636 292 18267861868992989358
12403259 118 18335687326357569576
12788726 201 17248940174483495810
13583140 156 17242708932328919802
14123255 52 18412542141467758668
14341114 328 17240481442225211528
14528608 73 18413666902986942853
1454969 45 18340486794109683591
14787075 74 18271804678808628339
14790565 3 18340210781624738521
15196674 1 18408604734072274289
15375358 24 18266175029383031003
15961568 22 18041000609259255197
1813 80 13326571835244678938
19591789 44 18123471841385287593
21524375 3 18412267250845081698
22113638 7 18263081187972264268
22620623 9 16915372432217834470
23227448 37 18127126596661398908
23559900 14 18122620544491995571
2838139 119 18412819209908588364
350125 39 18336827494747337646
474 4 18041003951028108180
5104073 3 18189058603662313529
67856867 119 18263637386009840034
7064713 232 18335136535800091100
7808743 9 18194679504820095240
9709674 26 18051978018088343175
9981440 41 18333733545645390530

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
10.61
3.51
0.89
1.88
1.23
0.05
-9.03
-0.26
1.63
0.43
0.49
0.07
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.833

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6082
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
    1.6234    0.8272   -1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -2.4357   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    1.4559    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.6775    0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.2791   -0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1847    1.3070    0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1863   -0.1291   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.7650    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -1.4644   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    0.8579   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.4984    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.8237    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -0.8423    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -3.7797    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.8071   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -0.5951   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    2.2320    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.4900    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.5660    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.1666    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    1.8838   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.0173   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.8502    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.8433    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.7961   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -1.1271    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -4.1043   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.9253    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -4.4174   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    3.4332    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    2.9597   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    3.1368    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
35
7
27
23
42
33
43
20
8
17
26
32
44
22
45
31
34
25
10
41
30
5
39
12
18
29
14
36
37
21
16
9
40
6
19
15
28
13
1
3
24
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.28
15 0.28
2 -0.36
21 0.15
22 0.36
23 0.36
24 0.15
25 0.4
26 0.15
3 -0.36
4 -0.99
5 0.42
6 0.27
7 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000017C200000002

> <PUBCHEM_MMFF94_ENERGY>
52.6678

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338799992125627287
13132413 78 16973363565821396584
13294875 104 18128810833568492424
13380537 58 18338802333104349604
13538477 17 17755297117223342446
13839132 238 18342741835900867356
14614273 12 18334287682847906061
14648413 74 18121221982933704571
14817 1 12382699424117411080
15042514 8 17976543028681819210
15076042 46 18190730015549127762
15490181 7 18342464729058851591
15490181 8 18260554411350673063
15852999 172 17971443305036682215
16945 1 18121790687927037551
18410436 195 17333363506977184579
193761 8 18337957770988718423
20510252 161 18270405030381414761
20511035 2 18194126222484356415
20671657 1 18123475973175338381
20871998 184 17623580052337992766
21524375 3 18201715145938279461
21650355 55 17690264333040007714
22112679 90 17327753193099085298
23211744 41 17988644150408387092
23402539 116 17912075354946815839
23419403 2 16900420899625440168
23526113 38 17846510239695027448
23559900 14 18200611198616765134
23598294 1 18191862546653393001
257057 1 16970256925876825638
2748010 2 18336841830942158943
305870 269 18338513049692341976
3071541 12 18123472665823634621
3071541 158 17541670413181503437
7364860 26 18125158234413468847
77492 1 17532085188775567828
81228 2 17838346537467883795

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.29
3.48
1.08
0.3
2.85
-0.04
-3.71
-0.6
-0.66
-0.07
0.88
-0.35
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.793

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6077
  -OEChem-09031415243D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1929    3.4939    0.1371 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.8458    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.4409    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -4.3615   -0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -0.8783    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.9609    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.8572    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.1694    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -3.3684    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    2.2128    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    2.5558   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.0608    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.5422    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.3480   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    2.6192   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    3.2722   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.6898   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    1.2581   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -4.0774   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -5.7089    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    2.6251   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.6322   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -0.1905   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.1210    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.8784    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.9999   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.6821   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -3.3656    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -3.6202    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.1194    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.5152    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.6677   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    4.3452   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    2.0564   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    0.7440   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -3.1957   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -3.9465   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -4.9001   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -6.4593   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -5.8292    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -5.9399    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    3.1866   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.4930    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    0.2707   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -1.0689   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6077

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
12
7
11
26
10
19
27
15
20
17
25
21
3
16
23
14
8
18
22
24
9
6
4
2
1
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 0.1
11 0.1
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.57
20 0.27
21 -0.15
22 0.42
23 0.06
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
42 0.15
5 0.37
7 0.1
8 0.1
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 cation
6 1 3 7 8 10 11 rings
6 7 10 12 14 15 17 rings
6 8 11 13 16 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000017BD00000005

> <PUBCHEM_MMFF94_ENERGY>
80.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545038668348126986
10940486 97 18261682549468409476
11488393 25 17832438501157611979
11578080 2 17344342512800956849
116883 192 18051125097279915215
12553582 1 17543360800555988170
12715332 25 18411987965979795905
12788726 201 18117831324996502451
12839892 36 17688571785344861882
13690498 29 18049471367799942926
138480 1 17185594611739935343
14178342 30 18122327232896543392
14251757 5 18337974328192893294
14790565 3 18193844747423821240
15196674 1 18336266743179641452
15961568 22 16751556865027449698
16728300 4 17173190016329608090
19591789 44 18409730647344086313
19930381 70 17761494690449030198
20028762 73 18343579625781610999
20602899 9 18271530797101936993
20775438 99 17407356663119893909
21133410 171 17402555035708014010
21267235 1 18337117761195666289
21478907 32 18122626325581175539
22033318 11 17330318298721243451
22849339 104 18267329610849602414
23366157 5 17252314102642060187
23402539 116 18340199679250277516
23558518 356 18044092578122368120
23559900 14 18411980274284900984
266924 87 17832423472766277836
283562 15 18127129663052478768
3084891 72 18266458707076792384
3084891 8 17831299402420707044
3380486 145 18121236525350610672
34934 24 18334012762339422608
38695281 34 18267019445438203423
5309563 4 17329994006397256406
532947 4 17908427956944596078
57307002 85 17389137523408778265
59025328 239 16909441765340036879
6138700 20 17832990447405040962
6443956 14 17112128002436080071
7164475 11 18049441736303245260
9709674 26 18339923835060042216

> <PUBCHEM_SHAPE_MULTIPOLES>
461.35
7.81
6.84
0.83
8.13
10.24
0.01
-1.44
1.71
-7.44
0.81
-0.26
0.35
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.978

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6047
  -OEChem-09031415243D

 25 25  0     1  0  0  0  0  0999 V2000
    2.5189   -2.0482    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4781   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -0.0382   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.3470    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.3806   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9726    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.6704   -0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315    0.6987    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.5593    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.7113   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.8120    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -0.8068   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.4588   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.1972   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.3973    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.0279    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    0.9952   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.3472    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.6960   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    2.2536   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.3851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    1.1480    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.0445    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.4283   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.7730   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
7
20
21
3
18
6
12
10
19
15
16
2
8
4
17
14
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0000179F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.8234

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18335417955131747440
12932764 1 18059852926044344017
13296908 3 18059853995232828745
14128692 85 18343582975175587128
14576447 43 18409726304768373966
15375462 189 18270969041339314843
15757776 16 18334572451937827898
15775835 57 18334018263385426725
16945 1 18265326394604149320
18186145 218 17095521760251573586
18619055 16 18339072684010229425
19422 9 18408888429905721155
20645476 183 18411419505662526663
20645477 70 18271523195225983855
23402539 116 17240758476363863660
23402655 69 18260268503714784893
23463225 33 18339922610788225319
23552423 10 18337950202960696913
23559900 14 17846214437292772064
23598291 2 18263077713137174611
2871803 45 18263637545208466303
3312278 4 18413110550013584929
465052 167 17985555696205394711
58051976 100 18409451384291454869
63268167 104 18334859381222467240
7364860 26 17986950945662827368
74978 22 18202277018076689481
7832392 63 18409165485182294781
81228 2 16055774044127720385
90525 40 18272933804278050055
93112 12 18408601457302585725
9939556 21 18410009914501995253

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
6.04
1.84
0.87
0.97
0.21
-0.02
0.92
-0.91
0.03
-0.01
0.07
0.1
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.215

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6037
  -OEChem-09031415243D

 51 53  0     1  0  0  0  0  0999 V2000
    7.8639    2.1057   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.4582    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.7886   -2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -3.5749   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -2.6225    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.3275    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.9130   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.0022    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    0.3856    0.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -1.2894   -0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.1638   -0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238    0.9915   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672   -0.5139   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    1.1265   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8998   -0.1291    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.3355   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.0998    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.8124    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    1.6850   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.2734    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.4032    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.4195    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.9359   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.1500    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6664   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.6520    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.5519   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.1140    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -1.1359   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.9028    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    1.2310    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271   -0.2112   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    1.9158    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -0.4325    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    0.1236    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -1.6277   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -1.0655   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    0.5365   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.3770    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -1.3173    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.3140    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.2692   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.1134   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.1518    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.7730   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -2.7440    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    2.4821   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479   -2.2032   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -4.3595   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9938   -1.4485   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    0.1908   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 48  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 27  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6037

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
59
25
52
9
55
43
5
49
56
53
37
12
39
58
32
41
40
11
10
13
42
36
16
15
30
3
50
19
51
28
18
60
54
34
46
22
45
8
35
57
38
31
48
24
29
14
26
23
21
7
33
47
20
2
44
17
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.65
10 -0.55
11 -0.62
12 -0.66
13 -0.85
14 0.36
16 0.06
17 0.54
18 0.09
19 0.66
2 -0.57
20 0.1
21 0.51
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.17
27 0.66
28 0.4
29 0.41
3 -0.57
30 0.16
31 0.69
32 0.55
38 0.37
4 -0.65
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.5
48 0.4
49 0.5
5 -0.57
50 0.4
51 0.4
6 -0.57
7 -0.73
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
3 1 3 19 anion
3 10 11 29 cation
3 4 5 27 anion
6 10 12 28 29 31 32 rings
6 18 20 22 23 24 25 rings
6 9 11 26 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
0000179500000001

> <PUBCHEM_MMFF94_ENERGY>
90.6449

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 67 14261341445439956118
11135609 127 18264772241989670292
11315181 36 18040435534414768993
11719270 70 17703792505313271294
12082328 90 18261394477363818239
12089408 11 18412263943983903897
12522641 33 18114187484735178396
13008946 282 15482090783182706090
13692114 37 14620790526870084900
15183329 4 18343305872406953969
15461852 350 18336826498726342775
15475509 8 17748831800142594252
1577012 14 16805876390371483435
1754908 1 11527947872240294823
17852330 31 10087638145202876668
195137 175 17967816076438586237
19841028 212 18270117908599512706
20105231 36 18341332293335878515
3711267 37 14996005428026192534
474113 269 17917430883102373390
59682541 35 11887952172698632847
6081469 158 18341609313586964317
6438161 24 18131627873001755754

> <PUBCHEM_SHAPE_MULTIPOLES>
588.46
32.9
2.48
1.48
17.6
1.75
0.02
7.89
-12.36
-5.38
-0.58
-1.85
-0.53
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.273

> <PUBCHEM_SHAPE_VOLUME>
319.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6032
  -OEChem-09031415243D

 69 71  0     1  0  0  0  0  0999 V2000
    2.6158   -0.8606    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.3285    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.6181   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.6506   -1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    0.0878   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -1.9865    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    2.4268    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    2.7920    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    3.1470    1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056    0.8850    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.9213   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -3.7306    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -3.2045    0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.4162    0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156   -2.0059   -1.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -1.4734   -0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1390   -1.2016    0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2307   -0.5435    0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2777   -2.8343    0.6420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282   -2.5646    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0847   -3.4853    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.6189   -0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5788    0.6099   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9362   -0.7186   -0.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3099    0.4224    0.6045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9935    1.9489    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9158    1.7742   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3101    1.8355    1.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4556    1.7549   -0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3760    1.1539    0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8439   -0.1477   -0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8337   -0.7622   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    3.0221   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -1.6240   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.3556   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -0.1823    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -2.6997    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -2.4172    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -4.4366    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.7272   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -1.3869   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.8448   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.6552   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.2832    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6930   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    2.0009   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.3097    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.6753    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -4.6273    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -3.3435    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -4.0923    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.6239    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.8398   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.8800    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.3242   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -0.9615   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -0.0699   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    3.1266   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.9142   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   -0.4653    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.1522    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.6621   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    2.4726    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    2.5999    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    3.6423    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    0.2516    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -2.3574   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306   -1.8300   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.7354   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 55  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  1  0  0  0  0
  6 62  1  0  0  0  0
  7 26  1  0  0  0  0
  7 63  1  0  0  0  0
  8 27  1  0  0  0  0
  8 64  1  0  0  0  0
  9 28  1  0  0  0  0
  9 65  1  0  0  0  0
 10 30  1  0  0  0  0
 10 66  1  0  0  0  0
 11 33  1  0  0  0  0
 11 69  1  0  0  0  0
 12 19  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 20  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 25  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 32  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6032

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
46
21
98
102
116
58
67
72
110
45
115
75
56
79
81
15
44
69
78
111
29
105
106
17
38
101
80
39
108
70
42
24
85
104
89
35
23
2
60
84
103
49
26
113
52
66
25
11
82
77
18
61
13
7
37
54
87
53
99
33
114
88
71
31
40
65
96
43
94
100
14
19
90
95
83
76
64
6
30
3
57
97
10
107
109
32
12
51
55
86
73
74
41
47
48
112
63
34
4
9
5
50
16
92
8
68
22
27
36
20
93
28
62
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.68
11 -0.68
12 -0.99
13 -0.99
14 -0.99
15 -0.99
16 0.28
17 0.28
18 0.28
19 0.27
2 -0.56
20 0.27
22 0.56
23 0.56
24 0.28
25 0.27
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.68
30 0.28
31 0.28
32 0.27
33 0.28
4 -0.56
49 0.36
5 -0.56
50 0.36
51 0.36
52 0.36
55 0.4
6 -0.68
60 0.36
61 0.36
62 0.4
63 0.4
64 0.4
65 0.4
66 0.4
67 0.36
68 0.36
69 0.4
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
29
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 cation
1 12 donor
1 13 cation
1 13 donor
1 14 cation
1 14 donor
1 15 cation
1 15 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 16 17 18 19 20 21 rings
6 4 22 24 25 27 29 rings
6 5 23 26 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000179000000001

> <PUBCHEM_MMFF94_ENERGY>
80.0992

> <PUBCHEM_FEATURE_SELFOVERLAP>
147.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18410568471094159464
10595046 47 18272365361061502487
1100329 8 18336270119070635880
11135609 187 18335132142254191245
12107183 9 18333723625288521962
12166972 35 18412826872098764912
12236239 1 18202279178302593823
12633257 1 18114180865315246148
12788726 201 17686917415344977726
13140716 1 18188499076597275180
14251764 38 18339647853367284052
14394314 77 18341899588762696369
14767858 380 18340756157188825743
14784336 7 18270954782338412329
14790565 3 18268435642263899153
15461852 350 17775285019436260142
19319366 153 18341046337932525407
19377110 9 18412258411765333715
20028762 73 18341608205474963494
20511986 3 18271516512537017605
20715895 44 18409166619179806848
21033648 144 18186515535750364038
21033648 29 18130212866330310130
21033650 10 17630074639847982504
23559900 14 18410577314437167622
23569917 315 18335420175214193194
24771293 8 18412257342661445872
2838139 119 18411418388628300539
335352 9 18335138701054127238
3633792 109 18262503837588773765
3680242 22 18187926128118160330
474 4 18335425638268901905
5104073 3 18187642553134739298
513532 50 18130233666804365598
6371009 1 18335693962013892108
9981440 41 18335706065469233083

> <PUBCHEM_SHAPE_MULTIPOLES>
594.64
14.97
4.23
1.27
1.97
1.25
-0.32
-6.42
0.24
-0.84
0.58
0.95
-0.45
-2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.849

> <PUBCHEM_SHAPE_VOLUME>
335.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6009
  -OEChem-09031415243D

 34 35  0     1  0  0  0  0  0999 V2000
    0.6350   -2.0085    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4319    0.0412 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2845    0.1800    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.7792   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.2032   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.0945   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.7962    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.0370    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.3307   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    2.5440    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -0.5171    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.9848   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -1.2306    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.9409   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.4443    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.7271   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.4655   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.9776   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.9558    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    2.9558   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    3.4955    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.5370    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    2.5214    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    0.3903    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -0.3915    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425   -1.3548    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -2.0505   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -1.9756   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.8805   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -2.0043    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.8662   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.3700    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.4853   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -0.6321   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.37
11 0.37
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.49
3 -0.16
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.84
5 -0.04
6 0.11
7 0.62
8 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 cation
5 2 3 5 6 7 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000177900000001

> <PUBCHEM_MMFF94_ENERGY>
71.7333

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261669354991220005
10967382 1 18338518676036189688
11471102 20 18410008857691873869
11543360 7 15936705833779707279
116883 192 18199194979393475836
11806522 49 18411698768762468204
12032990 46 18412548690897525559
13134695 92 17846206748568427040
13140716 1 18409169921735409665
13296908 3 18410575106443896495
13583140 156 13469268550025411782
14115302 16 18114191812880623175
14252887 29 18131635560676691102
15196674 1 18335701689155461893
15219456 202 18262236728676332621
15536298 74 18411418448789205228
15848700 24 18341610391460030638
16945 1 18263085413855423616
18186145 218 17967810548598937117
200 152 18131344220518537919
20201158 50 18408322159905819115
20645477 70 18411417340940974135
20671657 53 18338521837343096732
21267235 1 18409455782248346947
21501925 9 18411978070459320968
221490 88 18335710501964616939
2334 1 18265337381141061480
23402539 116 18271232850936273190
23559900 14 18339074896382591106
2748010 2 18335986470692669952
3312278 4 18337671906307056825
335352 9 18336263432096667789
5104073 3 18335986462714698457
7364860 26 18341332309518299464
81228 2 18124888854112279704
8809292 202 18186805807221185635
9709674 26 18335424624841697579

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
7.67
2.37
0.84
2.18
0.78
0.02
-2.39
0.74
-1.27
-0.05
-0.14
0
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.958

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6005
  -OEChem-09031415243D

 37 40  0     1  0  0  0  0  0999 V2000
    2.7577   -1.8892    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.2391    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.6804   -0.0774 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    1.1473    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2651   -0.3657    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.8505   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.1613   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.8881    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -0.5308    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.9626   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.2772   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.1054   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    3.0896    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -2.5455   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.3582   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    2.1156   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5971    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -3.1405   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.2464    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    1.6002   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.3143    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.9214   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.7434   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    1.3293    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.8686    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.5161   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.1396    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    3.7366   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.2585    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    3.4349    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -3.1649   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.8871   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    3.1759   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -4.2141   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    2.2600   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -2.1318    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.1937    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
11 -0.14
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 0.41
5 -0.14
6 0.14
7 -0.14
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 cation
6 11 12 16 17 19 20 rings
6 3 4 5 7 8 9 rings
6 4 5 6 10 11 12 rings
6 5 7 10 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0000177500000001

> <PUBCHEM_MMFF94_ENERGY>
65.2339

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18199445802222453664
10411042 1 17691124159670992318
10493431 412 18341335479140873657
10616163 171 18339083816718642966
10967382 1 18410293596833153935
11132069 177 18411415120358290976
11370993 70 18339919299579709513
11578080 2 17201349930513444219
12173636 292 18413103970223972789
12251169 10 18409167705595464576
12390115 104 18200892672475689024
12403260 363 18339069394371209831
12553582 1 17834962249267348455
13140716 1 18193561296576973147
13544592 145 18057897853074263150
13583140 156 17240478083523726233
138480 1 17186160864913473999
14081887 123 18055620961565833992
14178342 30 18265880510400589386
14223421 5 18269556220410895112
14790565 3 17835255445790377052
15042514 8 18266182906010660811
15196674 1 18337954613749503246
15256400 18 18411983520683148666
15309172 13 18410299073106516393
15442244 35 18409445903844489730
15536298 74 18341051921294707348
16110190 28 18192132812752489666
16752209 62 18412537734477989135
16945 1 18338797952005410623
17492 89 18337391664097717346
17804303 29 18341336681684048636
1813 80 17168144491141029350
19591789 44 18050290262990838222
20261772 1 18338530740894710627
20510252 161 18272938215141060257
20739085 24 17760110426879734656
20775438 99 16042479114988004191
21267235 1 18337117864000217474
21501502 16 18265052607967149084
21524375 3 18334860480839395065
21731228 192 18339934705669150331
23184049 29 18195812001078824996
23184049 59 18335143042215984747
2334 1 18410295813136654917
23402539 116 18200588215846103551
23463225 33 18407760330674936092
23559900 14 18201157754405989608
238 59 17104771797268825005
25147074 1 18114460184687937252
2748010 2 17328582826235345799
3091708 16 8982702698710478041
335352 9 18410292501880328902
34934 24 18263637518989879802
350125 39 18410296904169377657
352729 6 18411989087061023671
5104073 3 18337952415153510008
54173680 148 18194122047517727119
58807428 26 18266465317136715891
6438718 38 17845660377462977743
69090 78 18411135848789408945
6992083 37 18260553337445507453
7064713 232 18342453699408788432
7097593 13 18189039937634581650
7364860 26 17908708323998559607
7471813 234 17481128425296985599
7832392 63 18410574007037770272
90525 40 18411982455526179487
9709674 26 18342745147505353526
9862522 239 18191009132599615021

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.85
3.38
0.7
3.62
0.4
0.01
-1.4
-1.07
-2.04
0.21
0
-0.04
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.324

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5995
  -OEChem-09031415243D

 57 60  0     1  0  0  0  0  0999 V2000
   -4.0621    0.5951   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    0.2303    1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -0.6247    1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.9550    0.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6252    0.2620   -0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471   -0.8992   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3525    0.3911    0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8421    0.5220   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9662    1.5187    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.6623   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.1344    0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6651   -2.1453   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.1400   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -1.6415    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.7974   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.4387   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -2.0634   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.6744    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.8402   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    1.6706    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.8786    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3360    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    0.2498    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.1171   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471    0.7712    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.9572    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.8711   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.2783    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.4741    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    2.4160    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    1.9265   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.5158    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.0241    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -3.0273    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.4264   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -3.0445   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -2.2439    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.8509   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -2.1712    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.4119   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    1.3299   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.5610   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -2.1041   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.9550   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    1.5946    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    2.6500    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.1374   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.8471   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.7929   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.4424    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.8829   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -1.8320    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    2.1631    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    0.9775   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8166    0.9065    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4956    1.4138   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987   -0.2707    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5995

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
15 -0.28
17 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
3 -0.57
52 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
5 4 5 11 12 14 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 17 rings
6 8 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000176B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.9307

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260545645512384744
10366900 7 11815900071697042982
10411042 1 17836650717372226950
10906281 52 18339940280162179878
11089746 13 17346594196787791361
12107698 1 16225767410852302868
12236239 1 18410291436438204235
12403259 415 18261384555883967268
12403814 3 17822007635960034503
12616971 3 17313385677153549727
12788726 201 17489598830769744577
12838862 33 18340469115180053568
13140716 1 18267584804520371632
13533116 47 17917712344677126442
14251764 18 18411699911571915575
14341114 176 18409166593853140722
15048467 5 17846778503193982931
15142383 8 17531240639064498685
15196674 1 18411701031920401150
15788980 27 17167856487038321758
17980427 23 18263357161358840156
1813 80 17022907851868542198
19141452 34 18408603699296502863
20157964 124 18272371940946177103
2026 5 13335832979517090352
20511986 3 18130492102748279167
21150785 3 15554443011997996401
21236236 1 18342454902785880903
21267235 1 18338520742786039958
21279426 13 18194684761791298989
21421861 104 18113888322239585922
21792934 111 18339070476317814497
21859007 373 17750501885127335917
22149856 69 18268736973301778587
22182313 1 18114455643883749359
22224240 67 18341887511060432266
23402539 116 18201148949295420766
23522609 53 8069181266634491863
23557571 272 17313383383583056605
23559900 14 18342460365957296940
300161 21 18060136548478426295
3004659 81 18186810170844388460
335352 9 18411702084487835566
34797466 226 16056884645413788257
34934 24 18343017809040257103
350125 39 18335422374542299404
3545911 37 18410856551493025206
3633792 109 18200594684098356657
3680242 22 18335139748324547218
4072396 5 18411415107636873914
4073 2 18113904913133799851
4093350 32 17275109383719973046
42630746 31 18343022172932602270
4340502 62 18408887325941039399
5104073 3 18336263565071901250
59755656 215 18410297969685205766

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
15.39
2.01
1.08
14.42
0.63
-0.38
-4.72
4.63
-0.81
-0.05
-0.4
-0.16
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.026

> <PUBCHEM_SHAPE_VOLUME>
274.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5994
  -OEChem-09031415243D

 53 56  0     1  0  0  0  0  0999 V2000
    5.5193   -0.1943   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -0.2507    1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.9512    0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3077   -0.2438   -0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467    0.9463   -0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6905   -0.3711    0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.4560   -0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6031    0.0988    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6068   -1.5287    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -1.6282   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    2.1533    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.1632    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    1.6284    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    0.8486   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.3066   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    2.1357   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -1.6553    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.6683   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.6330    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -1.6330    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    0.9011    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.3272    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -1.9304    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.8817    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    0.9952   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.3333    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.1162    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.5603    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -2.4141    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.8175   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -2.5134    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.0076    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.4836   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    3.0892   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    2.1911    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.9412   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    2.0657    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.5632   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -1.1975   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.3621   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    2.2528   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    3.0064   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -1.6512    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.6078   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.0706   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -1.6600   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.5891   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -2.4457    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748   -1.7721   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    1.8437    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.7651    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -2.6714    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -2.3109    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
14 -0.28
16 0.14
19 0.45
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.06
50 0.15
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 4 8 11 13 rings
6 3 4 5 6 9 10 rings
6 5 6 7 12 14 16 rings
6 7 14 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0000176A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.753

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201707470937288174
11578080 2 16735504162595976071
12011746 2 18409162217391969607
12166972 35 17603872204063203628
12236239 1 17603871074418154532
12403259 226 18336255786986815404
12403259 415 18335412482958543924
12403814 3 18130782378513639869
12553582 1 18338221717702324952
12596599 1 17987820603625907019
12633257 1 17131831005655125305
12788726 201 17775019997920864744
13140716 1 18340205314157224803
13224815 77 18410851092199331773
13288520 33 18410292484731984374
13533116 47 18114178610294080538
13675066 3 18131626811601150672
13862211 1 18410849962728668267
14341114 176 18409168813849981904
15196674 1 18411416245465779153
15209289 33 18334011687722002754
15788980 27 18186517700445444623
16945 1 18339359652440080821
17349148 13 17749108868224260082
17804303 29 18411699893790893516
1813 80 17386002905461970533
18186145 218 18187634834582563988
19141452 34 17846499266159153151
19591789 44 18411133675277721730
200 152 12757146892365082219
20028762 73 18201995564227234375
20261772 1 18273210919493618463
21267235 1 18410018727500385283
221490 88 18409166649439789304
22182313 1 17844816884139647212
23402539 116 18342730827778225614
23503953 91 16917062291473987774
23522609 53 18120687736084016908
23557571 272 18271531913740757428
23559900 14 18409441509834756048
296302 2 11383832675300145157
3286 77 18333446551972859276
335352 9 18411134701938416581
350125 39 18410013221468707072
4214541 1 18410572855770549537
4340502 62 15052018978466764255
465052 167 18408609162494968322
5104073 3 18342454867555211496
59755656 215 18335139748050532439
9709674 26 18264488553843103459

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
11.3
2.19
1.08
0.22
0.54
0.44
-3.21
-2.6
-0.31
-0.22
0.04
-0.2
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.487

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5983
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1345    0.3073    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.4833   -1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.7827   -1.0070 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173    1.3840   -0.0244 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1194   -0.5333    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.8243    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8316    0.0562    0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270   -2.1532    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.0030    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.1754   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.2620    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.0151    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -0.5012   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.3389    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    2.4926   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    2.2048   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.6090    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    1.8731    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.2630   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.1217   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.1605    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -3.0215    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.1858   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -2.8619   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -2.4828    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -1.5973    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.0537    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.5450    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.1477   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.5293   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -0.6551   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -1.3185    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    3.4480   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.4428   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.4870   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    3.1905   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    2.6089   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.3054    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -2.0533   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.4268   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.3233   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
26
8
35
19
34
21
12
24
11
13
10
27
32
29
22
7
17
9
6
18
31
28
25
33
16
23
14
20
15
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 0.27
11 0.1
13 0.27
14 -0.15
15 0.37
16 -0.15
17 0.08
18 -0.15
19 0.78
2 -0.57
20 0.3
3 -0.81
32 0.15
36 0.15
37 0.15
38 0.37
4 -0.84
5 -0.73
6 0.14
7 0.64
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 3 6 7 8 10 rings
5 4 6 7 9 11 rings
6 9 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000175F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.949

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17677907724919703571
10968037 57 18131077055703184926
11046707 91 18273500074383615698
11315181 36 18060421275415202272
11578080 2 17559378361891393097
12363563 72 18412269466815747062
12553582 1 18334012800387434722
12892183 10 14404913453481216534
12916754 54 18131069393449529633
12954195 1 18271516491225653013
13288520 33 18202284697462072190
13583140 156 14692293902385739554
14790565 3 17620760483401789464
14911166 2 18187356645187197961
15163728 17 16082756025498590287
16752209 62 18261943081435218849
16945 1 18262502780625924233
17870717 6 18412549786309332758
18186145 218 17823676733582143495
18927931 339 18337124384377712478
19141452 34 18131079229004005491
19784866 240 17917996113393005839
19862831 5 17748820847648779498
200 152 16988839501372684047
20374829 77 18413384341473222414
20645476 183 17240771631342256737
20871999 31 18333730191397069116
21033648 29 12757442687089909974
21069387 34 17917427696019907399
21267235 1 18410013273672777423
21637258 2 16271630278962507783
22079108 93 10809341127037110231
22182313 1 17679869485444144785
23379529 103 18125437763754833175
23402539 116 18187650163837691300
23403322 49 18343022181612330990
23557571 272 18272090466111806820
23559900 14 18269262612215149864
2748010 2 17827075418233551841
3286 77 16917064511834982010
3759504 43 17241050899127867873
474 4 11241971499157524910
4921388 177 17168159943826757538
559249 180 18116146667657139954
59755656 520 17915183412673992009
9709674 26 18265327502732293361

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
9.23
2.29
1.35
13.41
0.75
0.35
-4.01
-4.34
-1.69
-0.3
-0.72
-0.49
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.629

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5944
  -OEChem-09031415243D

 26 28  0     1  0  0  0  0  0999 V2000
    0.9284   -0.0027    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0004    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -2.2591    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.2596    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.7679   -0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0157    0.7682   -0.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0954   -1.0889    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0948    1.0868    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4959   -0.7651    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.7660    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.1253    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.1259    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.4734   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    1.4754   -1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.0604    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    2.0566    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.1963   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.1250    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.1211    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    1.2031   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -2.5590   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.2827   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -1.1587   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    1.1603   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.2866   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.5608   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5944

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
11 0.66
12 0.66
2 -0.3
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 2 5 6 11 12 rings
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000173800000001

> <PUBCHEM_MMFF94_ENERGY>
44.229

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.478

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16975592297502443615
12423570 1 14544175499725923084
13024252 1 15140960600151857824
137420 1 15604849391785238966
14817 1 8979098873029994942
15557651 10 17837468787886209852
16945 1 18410858758810738368
20511035 2 18128521696480843410
21040471 1 18268423538523799960
21922407 69 16878766245691571240
22344851 341 16400844532875753370
23419403 2 16250168988355944605
23559900 14 18127132962642195390
241688 4 18040989670140503752
2748010 2 18125434465150539633
369184 2 16878489203210780712
5084963 1 17906700666962937428
54276843 12 17973160918081995710
68250623 7 18335151894518154094

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
2.66
2.06
1.32
0.67
0
-0.56
0
0.63
-0.92
-0.19
0.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.792

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5920
  -OEChem-09031415243D

 35 36  0     1  0  0  0  0  0999 V2000
    0.3791   -0.6950   -3.2651 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.5718    2.5158 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    3.2966    1.0804 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.8219   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1893   -0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.8808   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    2.2728    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    0.6531    1.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.8290    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    0.5999    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3229   -1.0942    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5848    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.8416   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.5809   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.0869   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.8299    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    1.5995   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.7883   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4281    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -0.9944   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4703    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0479   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.2803    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -1.0399   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.5630    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.9322    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7717    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -0.4592   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.0296    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.2950    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.6259    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -1.9533   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.1163   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    2.8424   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.9447    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5920

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
35
37
11
9
34
3
17
36
13
32
29
16
25
30
21
8
7
23
22
24
4
33
19
5
20
15
27
18
31
28
2
6
14
12
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.08
17 0.66
18 0.08
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 -0.15
23 0.08
27 0.15
28 0.15
29 0.36
3 -0.08
30 0.36
31 0.15
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.17
5 -0.65
6 -0.57
7 -0.53
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 5 6 17 anion
6 11 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000172000000001

> <PUBCHEM_MMFF94_ENERGY>
66.6692

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17749393624809380926
11552529 35 17244986287598891530
11595378 159 17095234796338566813
12539773 59 14530477010704502257
12596602 18 15647346272271748485
12633257 1 17532924112005483456
12892183 10 17749393616224727555
13103583 49 14490481859201950285
13140716 1 16589738831205930867
13402501 40 18409729556058928761
13544653 18 11025797595893376203
13583140 156 18341622533185480839
13878862 14 17390199578684911413
13965767 371 17313653854805971155
14178342 30 17313116267093947371
14466204 15 18410002231158885696
14739800 52 18261660481314343913
15163728 17 17559979704029666229
15209294 21 18040155093723544127
15238133 3 18334857251773263144
15295992 7 18335988674380268890
15475509 84 17393591498340581240
17980427 26 18335967710819541886
193927 3 8214141884477216497
19930381 70 16540721743444751722
20511986 3 17345739902956515698
20723712 36 16950575367002117830
20739085 24 16733551485695425458
20832881 197 18117560635405605138
21033648 29 17967253074839763317
21475661 188 18409162233744105296
21860390 5 18130515153890595956
23227448 37 18342174513876181207
23419403 2 15377083346358220342
23559900 14 18200319801527966214
2838139 119 18201716223922609109
3524813 1 18336543824594316197
392239 28 18115318898604719275
469060 322 16038016270362566866
5081480 168 16626901014038221605
5895379 119 17626381221127956736
633830 44 18334851736518530798
6442390 28 17894918425098825690
7288768 16 17901372713141368712
81228 2 16810098669662863778

> <PUBCHEM_SHAPE_MULTIPOLES>
480.68
9.82
3.26
2.29
3.63
1.75
1.3
7.46
-1.55
-1.06
-1.75
0.18
-1.35
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.671

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5917
  -OEChem-09031415243D

 20 21  0     0  0  0  0  0  0999 V2000
    0.5670   -0.6406    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -1.1053   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.1230   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.0217   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.0484   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -1.3209   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    1.2614   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.5321    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.5602    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.7243    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.0508    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.0766   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.1751   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.3209   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    2.0768   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.2644   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3938    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -2.5577    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.4350    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.6135    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5917

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.31
10 0.01
2 -0.42
3 -0.34
8 0.26
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 3 10 cation
5 1 2 3 4 10 rings
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000171D00000001

> <PUBCHEM_MMFF94_ENERGY>
4.813

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.271

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15599481593282740913
12897270 3 18410572920068211661
16945 1 18411134736113278413
17844478 74 18041574619211613051
18185500 45 17905601108269804219
21040471 1 18337667516607952096
23552423 10 18334013908283307158
241688 4 18194114342609785193
2748010 2 16969137627450332709
29004967 10 16271928207468292384
5084963 1 18411136905161550657
66348 1 17834393415255860045

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.15
1.78
0.69
0.42
0.02
-0.03
0.05
0.53
-0.38
-0.12
-0.1
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.594

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5910
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.0773    1.8281    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    0.6046    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.7151    0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    0.9564   -0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.1312    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8570   -0.5212    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5350   -0.5651   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    1.5317   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -1.1849   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    0.6636    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -0.1059   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -1.6450   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.9138   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.0373    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -1.8550    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.2110    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.2265    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -0.3854   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6509   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    2.2649    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.6162   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -2.0580   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.5054   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.2109    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.8086   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.3011   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.6265   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -0.3091    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0310    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -1.6459    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.7273    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5910

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
11
9
14
2
10
19
3
7
15
4
8
12
5
17
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 -0.33
13 0.08
14 0.04
15 0.26
2 -0.57
27 0.15
28 0.15
3 0.05
4 -0.57
6 0.06
7 0.18
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
3 3 4 14 cation
5 1 5 6 8 10 rings
5 3 4 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000171600000001

> <PUBCHEM_MMFF94_ENERGY>
19.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273217486567302741
12251169 10 18335986380751616256
124424 183 14418119734617958190
12932764 1 18408888399677478276
13296908 3 15285358405581374558
13764800 53 17060624373661568883
14144814 61 18040999518595329056
14445660 50 18202009815159966641
15375358 24 15140671505887476414
15375462 189 18409451392464476313
15669948 3 18272930527033367303
15775835 57 18341618105136807248
16945 1 17821733853158961438
17844478 74 15267349538863305850
18186145 218 17603308158866792938
19050596 39 18408886239345741368
19422 9 18413107260242845742
200 152 18187634834255640006
20279233 1 15841550760480346686
20525323 117 18411702075628803933
20559304 39 18188216412041393012
20645477 70 17241028947318214650
22445834 79 18115025186859973850
23402539 116 18409442600587202533
23557571 272 17561093539426154212
23559900 14 17632305518870032070
23598294 1 18202278113161481171
26918003 58 17385445427175363449
474 4 17898573335305151804
57096353 35 18334861670582259758
57812782 119 15719390654847374942
603831 33 18338226163094034654
7097593 13 18048026385702801586
7364860 26 18267590104963870790
7615 1 18335691711524505146
77492 1 18408322194070242350

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
7.4
1.7
1.09
0.94
0.09
-0.04
0.67
-0.43
-0.54
-0.11
-0.14
0.23
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.475

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5906
  -OEChem-09031415243D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.8868   -0.7102   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.5962    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.9960    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.3563   -0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    0.5881    0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0687   -0.0190   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.6654    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.9764   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.3491   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.6306    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.6949    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.7051    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.2488   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.3923    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.4912    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.5264    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -0.9362    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0161   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.1400   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    1.8573   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.2116    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.4796   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7346    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.9807    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.4604   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5906

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
12
10
1
7
3
13
11
9
6
2
14
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.08
11 -0.15
12 -0.15
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.4
23 0.15
24 0.15
25 0.45
3 -0.99
4 0.42
5 0.27
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000171200000005

> <PUBCHEM_MMFF94_ENERGY>
23.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313110764812884043
11471102 22 18334868181610372466
12491281 212 16916520236504839184
12932764 1 18060700610659520216
14325111 11 18411138056128376912
15219456 202 18113903753455238435
15775835 57 18131069350510665865
16945 1 18336536119549269406
17844478 74 17894917295321628748
18175812 5 18040158409142644206
20201158 50 18114748118409062595
20279233 1 17313377924705782127
20645464 45 17603863390753304009
20653085 51 16701473405980112168
20715346 28 17967250888263364990
20871998 22 17838054797867651318
2748010 2 18191009120041624628
29004967 10 18187086109418356730
3248919 1 17676488366966299461
369184 2 18335700524992516843
5084963 1 18129643275471257742
63268167 104 18272649043366501752

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.02
1.52
1.01
1.04
0.16
-0.05
-1.35
1.01
-0.88
0.09
0.73
0.19
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.465

> <PUBCHEM_SHAPE_VOLUME>
133.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5892
  -OEChem-09031415243D

 71 75  0     1  0  0  0  0  0999 V2000
    4.1022    1.3461   -1.6570 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3117   -1.6039   -1.5256 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288    2.7430   -1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -3.1742    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    4.3536    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2485    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -4.4845   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.3331    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    2.2929   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.5711   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.1496   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3345   -3.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.7469   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.6726   -0.6758 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3758   -1.8745   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.1281    3.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.2675   -1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.6198    2.4410 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.6018   -2.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.7678    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    0.0961   -0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -1.7703   -1.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.0049    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.0553    0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    2.0680    0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5768    3.0576   -1.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026    2.3802   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469   -3.2240   -0.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9964   -2.2598    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401   -3.3797   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662   -2.7226    1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5664    2.0156   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -2.3584   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    1.0331   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.2593   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.7693    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.5106    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.1304   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.2711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.4895    4.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -0.5967   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4086    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.2187    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.1989    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.8053    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.0453    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    4.0487   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    3.2334   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.8809   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2332    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -4.3914   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -3.5667    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.0498   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.0050   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.4617   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.3442   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    4.9675    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.6050    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -5.0907   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -2.2707   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.1943   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.9475    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.2376    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3923    5.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.2089    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    1.7476    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.9204   -3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -2.0893   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -2.2899   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.6359    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2764    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 67  1  0  0  0  0
 16 44  2  0  0  0  0
 17 27  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 31  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  2  0  0  0  0
 19 35  2  0  0  0  0
 19 38  1  0  0  0  0
 20 34  2  0  0  0  0
 20 43  1  0  0  0  0
 21 41  1  0  0  0  0
 21 43  2  0  0  0  0
 22 41  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 44  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 40  1  0  0  0  0
 37 63  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
5892

> <PUBCHEM_CONFORMER_RMSD>
2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
96
47
94
37
92
9
66
65
2
122
87
101
112
22
8
72
21
99
32
52
124
71
3
88
48
30
125
24
98
55
51
5
119
10
114
58
77
86
89
73
61
29
4
75
79
113
11
34
82
117
59
36
95
17
110
46
14
31
121
27
6
57
45
102
13
38
111
118
104
60
120
68
19
70
100
105
62
40
85
33
12
39
7
126
18
69
67
76
91
90
83
43
115
64
81
44
78
108
16
41
56
54
74
97
93
84
25
123
50
106
107
103
49
20
26
42
116
63
28
53
15
80
23
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 1.51
10 -0.55
11 -0.54
12 -0.77
13 -0.7
14 -0.95
15 -0.95
16 -0.57
17 0.05
18 -0.21
19 -0.57
2 1.44
20 -0.57
21 -0.62
22 -0.9
23 -0.8
24 0.28
25 0.28
26 0.28
27 0.54
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.77
32 0.28
33 0.28
34 0.11
35 0.04
36 0.21
37 0.21
38 0.23
39 0.09
4 -0.56
40 -0.15
41 0.41
42 -0.15
43 0.47
44 0.54
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.5
68 0.4
69 0.4
7 -0.68
70 0.37
71 0.37
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 22 cation
1 22 donor
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 19 35 cation
3 17 20 34 cation
3 20 21 43 cation
5 17 19 34 35 38 rings
5 3 24 25 26 27 rings
5 4 28 29 30 31 rings
6 18 36 37 39 40 42 rings
6 20 21 34 38 41 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000170400000001

> <PUBCHEM_MMFF94_ENERGY>
86.2837

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17836923769564310808
11513181 2 17558238151027068591
11578080 2 17557422386138980096
11607047 403 16337472484024103231
12156800 1 17977925093612513544
13383668 262 14329990704030090309
13642711 20 17604450508487752563
15406563 42 17700395151843476360
161222 10 18049128297968908093
20764821 26 18263668245608084510
21133410 90 17703795859787646042
27425 322 16661215891203503940
35225 105 15939551331745024978
4918855 1 17845384245599650305
5081480 168 15338537350758603291
6287921 2 17914301724776105835
66674814 147 18041852718286176060
6669772 16 17530965804534391448

> <PUBCHEM_SHAPE_MULTIPOLES>
796.16
9.71
4.78
4.4
6.18
0.53
5.4
-1.47
-8.24
-1.16
-1.05
-2.96
0.88
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1688.801

> <PUBCHEM_SHAPE_VOLUME>
449.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5879
  -OEChem-09031415243D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6642    0.0428   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -1.1113   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.4415   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6936   -0.4171    0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6115    0.7866    0.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0104    0.7044   -0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3242    0.9469   -0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7487   -0.5806    0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5300   -1.7853    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.1096   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -1.7702   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    2.1491    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.5513   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.8178   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.0562    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.6111    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -0.2701   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -1.4593    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.2283   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.0926   -0.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9837   -0.7514    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.3332   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    0.7453    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.6800   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.0032   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -2.0553    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -2.5917   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    2.9493    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.2660   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.7310   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -2.7130   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    3.0808    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.1833    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -1.5276   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -2.5336    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.7492   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.0402    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    2.0091   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.0766    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.5094    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.1110    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.6107    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -1.6834    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -2.2360   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    1.4812   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    1.5460   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -0.0457    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.8089    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    0.0633    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -1.6750    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    0.9055   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.45
19 0.06
2 -0.57
20 0.28
51 0.4
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 6 8 14 17 19 rings
6 3 4 5 7 10 12 rings
6 3 5 6 8 9 11 rings
6 4 7 13 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000016F700000001

> <PUBCHEM_MMFF94_ENERGY>
66.9933

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967811673948849707
10498660 4 18336540530185315869
10759866 29 17895193243049774360
10967382 1 18411696599455785128
11132069 177 18341043099273548080
11471102 20 18411979187182472788
12011746 2 18408881832872871589
12236239 1 17967247577466130378
12403259 226 18341885351209035217
12403259 415 18271799134232774177
12553582 1 18341903982518325792
12788726 201 18194116313794890569
13140716 1 17834395996367896009
13221675 6 18408039636745870946
13224815 77 18060697290607446514
14790565 3 17908430151778873081
15099037 51 18411415086183091093
15163728 17 16010971127845882503
15196674 1 18411696573686130773
15309172 13 18343589542386408547
15375358 24 18411415116079154418
15536298 74 18271802462489517576
15788980 27 18409168788233204226
15848702 151 17489317364540729870
1601671 61 18410010996686080340
16752209 62 18339071606010400537
16945 1 18265898144935036656
17349148 13 17489871548439610607
17804303 29 18413670223017871941
1813 80 13758357786576253216
18186145 218 18059863873984572826
19591789 44 18339075986808587486
19862831 5 18335420153569330064
200 152 17917706916212620917
20645477 70 18338791324887002516
20871999 31 18408606954554483662
21029758 11 18343579642360262185
21267235 1 18412269436461176438
21637258 2 15912772679217142934
221357 26 18412820292266642861
221490 88 18265055910443441979
23175994 123 17132119039078571824
23402539 116 18342450409774744478
23493267 7 18040719155809433203
23559900 14 18272923951444030256
2748010 2 18409722971894786225
2871803 45 18333726922853006188
296302 2 14996284725322419344
3004659 81 18261111812760469814
335352 9 18267582407764960500
34934 24 18410848885044934616
350125 39 18411421688028333985
4214541 1 18411979139806126221
4280585 95 17406279833057341078
4340502 62 16298394517627455249
474 4 17240772830207734212
4921388 177 16226341390445056059
4990 188 18202284688887936052
5104073 3 18411134718907055905
633830 44 17530686519917239582
69090 78 18343578564244278151
7364860 26 18199743811947826152
74978 22 18340763840304776699
9709674 26 18337668745358923899
9981440 41 17325488203963626040

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.17
2.1
1.12
0.31
0.43
0.31
-0.68
-2.44
-0.2
0
0.24
-0.21
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.36

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5870
  -OEChem-09031415243D

 42 45  0     1  0  0  0  0  0999 V2000
   -4.9401   -1.1744   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -0.1348    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.6758   -0.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6433   -0.5947    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5246    0.7795    0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2261   -0.4418   -0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9753   -1.8030   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    1.7930    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -1.7829   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    2.0683   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3164   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.1746   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.7077    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.3650   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    2.1624    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.8780   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5076   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    0.9386    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.4320   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.2099    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.6094   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.7606    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3677   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.8168   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.7366    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    2.7041   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    2.0584    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -2.0095    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.6075   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.9514   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    2.0872   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.3836   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    1.5115    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7587    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.1296    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.6164    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    2.4451    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    2.9638   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -2.4807   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    1.8973    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -2.3341   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.7897    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.45
12 0.06
14 -0.14
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
39 0.15
4 0.06
40 0.15
41 0.15
42 0.45
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
5 3 4 8 11 12 rings
6 14 16 17 18 19 20 rings
6 3 4 5 6 7 9 rings
6 5 6 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
000016EE00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0299

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338223965131089192
10366900 7 17894911836470871746
10967382 1 18411419513977868614
11132069 177 18342457036940969510
11315181 36 18408040710778072568
12011746 2 18410290294008630317
12107183 9 17689996739329065258
12236239 1 17418093217343596183
12251169 10 18341895216368748814
12403259 226 18340481279171234745
12403260 363 18341047501757561637
124424 183 18187085065693785585
12507557 5 18272651255285254217
128620 24 12103847864612095762
13140716 1 18196378236634800467
13675066 3 18333735740420709082
13862211 1 18410288116629288854
14115302 16 17313114067658656374
14790565 3 17760933235872838852
15099037 51 18408882923720737541
15196674 1 18411418384343453924
15375358 24 18412544284440304598
15442244 35 18411982455267528236
15536298 74 18343019995115008348
16945 1 18266748058928357437
17349148 13 17918274263943573687
17492 89 18193838377749879411
17802600 8 18411979186997914957
17804303 29 18411703196494273645
1813 80 17385724682213093092
19141452 34 18343301487366819711
200 152 18060697290955560605
20028762 73 18130504257828312535
20510252 161 18200877266454027793
20645477 70 18341894052601774190
21029758 11 18342453729673999593
21033648 29 17774706602472286504
21267235 1 18411426115617175454
21279426 13 18120933906312503461
21421861 104 17824536371286834754
221490 88 18263650730277627426
22854114 59 17989486325081643434
23402539 116 18342167856381395533
23559900 14 18341887519713943232
26918003 58 17894348886907833970
2748010 2 18339088072756615109
3004659 81 18187649051610375846
335352 9 18411136892165983365
34934 24 18410286987242690078
350125 39 18411703192879872657
351380 180 18410291415290441383
3545911 37 18272652359234345334
4214541 1 18411136922394271293
4921388 177 15936704747427002913
5104073 3 18411981338565443594
69090 78 18343017804808619327
7364860 26 18268992162414310440
8809292 202 18260270771457036475
9709674 26 18411425020268802135

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.65
2.12
0.85
4.06
0.38
0.29
-1.09
0.62
-0.26
-0.16
-0.44
-0.13
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.644

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5865
  -OEChem-09031415243D

 52 55  0     1  0  0  0  0  0999 V2000
    3.0953   -0.1765   -1.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.5641    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.6493    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    0.5538   -0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    0.0396   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.1546    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9628   -1.0753   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4228   -0.9922    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637    0.2792   -0.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1616   -0.2955   -0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8624   -2.2596    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.3894   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.7964   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4151    0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2440   -2.2612    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    1.5103    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3819    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -2.1579    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.9194    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.4646   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    0.7134    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.5604   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.0325   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.3070   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.4520   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704    0.1459   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.1258   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.9170    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.1715   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -3.1637   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -2.4939    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.3306   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.3034   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.0021    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -2.3838   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1347    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.4404   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -0.4397    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    1.3015    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.4930    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -2.1321    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -3.0657    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.0024    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    1.7104    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.6757    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    2.5579   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.7664   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.9940   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.0534   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.7960    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    2.3167   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    1.1706    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 47  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5865

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.34
12 0.06
14 0.28
16 0.45
18 0.14
19 -0.28
2 -0.57
20 0.45
22 -0.29
23 -0.14
24 0.34
25 -0.14
26 0.54
3 -0.57
4 -0.68
46 0.15
47 0.4
48 0.15
5 -0.57
51 0.15
52 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 11 13 rings
6 14 19 22 23 25 26 rings
6 6 7 8 9 12 16 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
000016E900000001

> <PUBCHEM_MMFF94_ENERGY>
79.1962

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988922266878986658
10498660 4 18409732850187412472
10906281 52 18341629083099602435
11089746 13 15140679198242456047
11315181 36 18131355232440249040
12011746 2 18341890800894403142
12236239 1 17775003457732125660
12553582 1 18266480770165393425
12596602 18 13614524056418889014
12788726 201 18269549455911634249
13140716 1 18266475375913375264
13224815 77 18271812302022033979
13782708 43 17131563734916030654
14849402 71 10519399949854402066
14931854 50 18338227181570626159
15196674 1 18409731720642921939
15238133 3 14562531734751248103
15375358 24 18408604764168628938
15788980 27 17167866378495723336
1601671 61 18260264148686148276
16752209 62 18262233305571749049
16945 1 18338812121197530800
17349148 13 18410568479008652473
17980427 23 17560534966118676561
18608769 82 18261678177376435027
18681886 176 18337387249086932776
18769570 83 16515677823712764821
19862831 5 18407760318201627259
200 152 17846776308956168327
20511986 3 17968643995656080890
20715895 44 17968651606327677885
20775438 99 16835396242101258327
21029758 11 18343017809388377825
21267235 1 18338527424895446035
21285901 2 17968649411757385615
221357 26 18411689977555341829
22393880 68 18411972564421991375
23402539 116 18408603669511020804
23522609 53 10375024275695178970
23559900 14 18339919415322248224
23569914 152 17049362939146252861
2871803 45 18411982438430556854
3004659 81 18115021905521160538
335352 9 18408041822857883588
34934 24 18334293149951032922
350125 39 18263936591128116923
3545911 37 18408044021960396435
465052 167 11599716329143061805
484989 97 18192989547132900199
5104073 3 18335144154607526386
5283173 99 18335132047327171109
59755656 215 18336550426555090950
9709674 26 18270128907018552150

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
12.03
2.19
1.24
4.25
0.41
-0.21
-1.64
4.3
-0.46
-0.28
-0.61
-0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.714

> <PUBCHEM_SHAPE_VOLUME>
272.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5853
  -OEChem-09031415243D

 20 19  0     1  0  0  0  0  0999 V2000
    3.2288    0.6477    0.9240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -1.6782    1.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.7081   -1.4454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.0717   -0.4660 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.1667   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -1.1894    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    1.8868   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.2745   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.6963    0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8189   -0.1963    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.5051    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.9277    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.0059    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.6160   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    1.9931    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2036    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.6181    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -2.4171   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.2686    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -2.6899    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
4
2
9
5
10
6
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.87
11 0.28
12 0.28
14 0.4
2 -0.29
3 -0.29
4 1.24
5 -0.55
6 -0.55
7 -0.68
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 7 donor
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000016DD00000003

> <PUBCHEM_MMFF94_ENERGY>
14.7207

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18335692811141660784
12423570 1 9956296004142142822
12524768 44 18129094533343550116
12932764 1 17385435497706736536
14648413 74 17774449286987327864
15775835 57 17894905217889351618
16945 1 18113907030605124861
20201158 50 18042668675851660571
20645464 45 18343299228219023856
20653085 51 16916228745770090617
20653091 64 18262800790841803792
20715346 28 17775012283968975316
23235687 12 16732984197987961350
23526113 38 17199974157856816838
23552423 10 18188214328686601991
3248919 1 18343577439099879620
5084963 1 17560538273158799303
68250623 7 18052853434805722261

> <PUBCHEM_SHAPE_MULTIPOLES>
232.94
4.27
1.94
1.45
0.44
0.15
0.4
-0.15
-1
-0.89
-0.45
0.35
0.23
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.057

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5850
  -OEChem-09031415243D

 49 50  0     0  0  0  0  0  0999 V2000
   -3.7234   -0.4992   -0.0593 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7193    0.4886   -0.0549 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0110   -0.6514    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.7695   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.7608   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.6651    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -0.3424    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    0.2837    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.3039    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252    1.4602   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.4261   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -0.2518    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.1618    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.1720    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -0.0460    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -1.7120   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.7084   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.3491    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -1.6954    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.4566   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.4310   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.4266   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.4327   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.3397    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.7182    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.5335    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.2382    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.1387    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.6284    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4762   -0.1644   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    0.6105    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    2.0574    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    2.1224   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -2.0631   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -2.0446    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -0.5461    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    0.2429   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.7219   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -1.0234   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.6346   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    1.0969   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    0.7903    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.9574    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.4821   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -2.5577   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.9416   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    1.4714   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.5391   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    1.9634   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5850

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
25
2
19
28
26
18
27
10
14
8
24
15
12
22
20
4
21
17
9
5
16
7
13
23
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -1.01
16 0.5
17 0.5
2 -1.01
3 0.5
4 0.5
5 0.5
6 0.5
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
5 1 3 4 9 10 rings
5 2 5 6 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000016DA00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9016

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15791732996822460224
10447042 23 17346596353415021214
10680689 15 18408885165983829379
10803635 8 18131347501646789695
11045977 3 9151162160461714893
11287383 113 18334298694584734226
11315181 36 10519982686568428011
11796584 16 17989487424715149438
11858739 19 17846502491753367318
12091667 2 18334575758751422691
12516196 113 12607403290965267931
12616971 3 18334012834441113765
12730499 353 10737289026827168064
12815109 37 16056880230028847018
12916748 109 17967253095871527153
13167823 11 18410853291201800071
13533116 47 17131554943044401390
13955234 65 12757142494746495384
1420 363 17385728001932538809
14251731 8 18060419118450192894
14251752 14 18340484478283105833
14251764 18 16081367467114524080
14251764 46 17095242518810701243
14252887 29 13829861214343652732
14573314 32 18408886196179809988
15183329 4 18410856520990365314
15778101 99 18187927223804851477
15788980 27 18410857676336652271
17834076 25 16443066092672260650
17844677 252 18187091675801753177
17857418 61 16988842761242344714
18186145 218 17022897995018914956
18222031 100 14261354665401748224
19433438 28 17748827440560975625
19489759 90 18186520995128524425
200 152 14549018780238249371
20281389 69 18408884023459621361
20645477 70 18201444645157184038
21315759 40 15719391737121118203
220451 1 18131637806907507798
22061861 79 18202285775303749838
22646028 1 15697999634590859322
23402539 116 18410006650041740997
23536379 177 18411138021736879794
23559900 14 17632006550544266050
26918003 58 17131833178882248834
29717793 49 17203334390609970076
300161 21 17917987291482641954
3004659 81 18343585127529234782
314173 85 15267351733570307065
32948 21 18343018882660709848
3545911 37 17312822667413243633
4214541 1 18407478868925966681
42788 4 18334576845309537729
474229 33 11386370335400226969
542803 24 15864072065578441179
54446538 1 18040434395515433469
59755656 215 18341335487915483070
59755656 520 17095241423837063259
633830 44 17894909671881265738
90127 26 17822018630770720761

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
16.82
1.38
1.04
0.31
0.01
-0.03
0.07
-0.59
-0.05
-0.42
0
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.957

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5833
  -OEChem-09031415243D

 61 65  0     1  0  0  0  0  0999 V2000
   -1.5041   -2.1484   -0.7260 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    0.4473    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    0.4827   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    1.3451   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -3.8329    0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.5711    0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1733   -0.5575    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2027   -0.1527    0.8564 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4877   -0.1828   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7349    1.1240    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7119    1.7458   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.7471    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.6124    0.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3377    2.2435    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.5792    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -1.3059    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4877    1.0778    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.3017   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    0.4053    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -0.8061    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    2.8029   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    2.1244    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -0.5746   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.1749   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    2.3907   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    0.3237   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    1.3734   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -3.3438   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -3.7123   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8039   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.1209    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.8183   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.4484   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.5733   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -2.7027    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -1.7358    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.7433    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    3.0154   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.6583    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -2.3897   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.0742    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.2997    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.9054    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.4490    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.6491   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -1.0719   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.5255    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.5759    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    3.5902   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    3.2776    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.4307    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    3.0767    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.2983    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -0.1817   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.6369   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.9651   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    3.2663   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -0.5541   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -4.1619   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -2.8312   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.4454   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5833

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.37
13 0.14
16 0.23
19 -0.28
2 -0.43
20 0.14
23 0.06
24 0.66
25 0.06
26 -0.14
27 0.49
28 0.65
29 0.06
3 -0.57
4 -0.57
5 -0.57
58 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
5 2 9 18 23 24 rings
5 6 7 9 12 15 rings
6 13 19 21 25 26 27 rings
6 6 7 8 10 11 14 rings
6 8 10 13 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
000016C900000001

> <PUBCHEM_MMFF94_ENERGY>
96.3528

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775560914585925448
10498660 4 18187933833163310656
105312 117 18335140843509260351
11135609 187 18265609893170410985
11513181 2 18049724009911830141
11578080 2 17558535062189451449
12011746 2 18412261701172348420
12236239 1 17022906748874492296
12422481 6 18055657220439791763
12788726 201 17916862413878411841
13140716 1 18197227047042962171
13383661 66 16772943869436361991
13540713 4 18127962220813223096
13583140 156 17676499340665906257
13690498 29 18267317593214869662
14251757 5 18409730694462392495
14790565 3 17979364053243300992
14950920 106 12678885922342694415
15131766 46 15214740149874532182
15463212 79 18186516575338437547
15788980 27 16588034485266920528
16087824 20 18408889539020081683
16752209 62 18268986501604904817
17349148 13 17988361468588369468
17492 54 18261939762190507053
18608769 82 18041288729304142369
19319366 153 17677329407425591363
19958102 18 18267871592461467662
20511986 3 17749660831909891952
20775438 99 17552593288642173271
21033648 29 18341884152459901889
21344244 181 17917419939842260623
22393880 68 18410289246411234114
22907989 373 18339655519920869909
23402539 116 18261396685098249734
23557571 272 18200021988141428570
23559900 14 18272645792292946096
24893992 56 10735581537505217997
25147074 1 17895740843043768578
255183 451 17549256382511765815
32027 91 17842856421471575430
34934 24 18114461171875930472
4015057 19 17560795546137326208
4058900 60 18046344124992126621
484989 97 18264481957891987047
59025328 239 16908872214554592631
59755656 520 18199761266968996553
633830 44 16370736911437293530
70251023 43 18123756610349148675
7237137 82 18337678606218837342

> <PUBCHEM_SHAPE_MULTIPOLES>
577.18
11.22
3.64
1.64
12.4
3.04
0.02
-0.72
5.27
-5.69
0.31
-0.44
-0.26
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.65

> <PUBCHEM_SHAPE_VOLUME>
325

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5819
  -OEChem-09031415243D

 35 36  0     1  0  0  0  0  0999 V2000
    0.1456   -0.7021   -3.2374 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.5402    2.5616 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -0.2322   -0.4190 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    3.3285    1.1090 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.8017   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    2.1698   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    1.8399   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.3590    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.6242    1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.8508    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.5785    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.1048    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -1.5827    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.8548   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.5708   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.0897   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -1.8174    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.5710   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.7591   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.4555    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.9539   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0980   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.5074    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    1.3287    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.0719   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -1.5837    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9214    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.7676    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -0.4826   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.0053    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.2563    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.6444    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -1.9213   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8182   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    2.0536    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5819

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
22
4
5
20
21
11
9
16
12
10
2
19
23
17
13
6
15
18
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.14
11 0.33
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
18 0.66
19 0.08
2 -0.08
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
28 0.15
29 0.15
3 -0.08
30 0.36
31 0.36
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.08
5 -0.17
6 -0.65
7 -0.57
8 -0.53
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 6 7 18 anion
6 12 13 14 15 16 17 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000016BB00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0987

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.029

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17972020454231449901
10165383 225 17821449036861445606
11763715 3 17399250023354042990
12236239 1 17275107258428813414
12596602 18 15575007199035956725
12633257 1 17532081877360907868
12788726 201 18340488838556113552
13103583 49 14562539453318960509
13149001 5 14763768871103977471
13402501 40 18410011026814479673
13544653 18 10953457423204011331
13583140 156 18341904021015457815
14178342 30 17313115167698377131
14279260 333 18267584616480956702
14466204 15 18410004417175816040
14739800 52 18189041024129029577
14790565 3 17476075104970475696
15209294 21 18040434369766669999
15238133 3 18335707169802945492
15295992 7 18336552736593030810
15475509 84 17393590398934442025
19930381 70 16540721743423659219
20511986 3 17274528937129973730
20723712 36 16950291693107653143
20739085 24 16733550386173254683
21033648 29 17967251983981360665
21279426 13 18411422804598024524
21475661 188 18408880758920368945
21709351 56 18059853999527796454
23227448 37 18342173418791402519
23402539 116 13686303469704314790
23419403 2 15232405212402377215
2838139 119 18202561757112565429
3633792 109 16056052246871964262
392239 28 18115322171491007707
4325135 7 17989207058514870511
469060 322 16038016270257117290
5081480 168 16627182489199555045
57724786 102 18190180268948023868
5895379 119 17626098646792586137
5951187 136 17262998057784145413
59755656 520 18186519920997011938
633830 44 18335411413822767622
9981440 41 16905225185956029032

> <PUBCHEM_SHAPE_MULTIPOLES>
513.19
11.91
3.12
2.21
1
1.93
-1.06
6.08
0.27
0.34
1.7
-0.58
-1.26
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.297

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5808
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.9139   -2.2051   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.3607    1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    0.8004   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.3886    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.9165    0.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7717    0.0676   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.5522   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.4559    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    1.9304    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    0.0211    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.2587    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.2418   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.1654    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.1826   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    0.3862   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.0316    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.1697   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.0390    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.6381   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.3106   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    2.5733    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    1.8745    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.4507   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711   -0.9605   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2796    0.6973   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.0810    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.4312    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.4097   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -2.7660    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    0.3494   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    0.1595    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.8896   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
28
3
29
12
26
7
17
27
30
13
4
1
8
23
5
20
11
10
15
19
21
6
9
22
14
24
16
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.53
20 0.36
27 0.15
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.42
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
000016B000000002

> <PUBCHEM_MMFF94_ENERGY>
27.2764

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16732989734000436796
10465860 228 18042969778923547691
10498660 4 18129380398204644577
11287383 113 16702016513385001495
11543360 7 15769765862811983325
12236239 1 17748827435959806431
12251169 10 15646776708068334007
12500047 106 18272090543347690134
12507560 40 15430024444640442991
12730499 353 17346605187931063135
12916748 109 18411707582125069345
13081056 2 17632574950901129161
13675066 3 14056721240620439839
14252887 29 14201394980550666252
15477762 27 14548749382678030660
15775835 57 17967536787072305709
16945 1 15719945973408932374
18186145 218 17418097602779596491
19107657 47 16298382461928509613
200 152 13758080683675938678
20233049 118 18408326587880178636
20281407 28 10809340018735120129
20645477 56 17988920119474511579
20645477 70 15554453993828420204
21119208 17 15123791777613291157
212847 35 18410291385046458864
22485316 2 9655570803769699309
22854114 59 15646773396822537641
23048698 100 16950564372165291001
231179 274 17774996873563091720
23402539 116 18272646852843445221
23402655 69 15410897344753512305
23557571 272 18130517439087393127
23559900 14 18202008729045054294
26918003 58 13767929031185971293
3060560 45 16056880225992609308
314173 85 11025795384275564087
3268164 11 18272078384717132101
4028521 119 17775566408102492873
4047638 21 17775283876257670818
42 15 14996281401376434793
474 4 16807024357593965908
4990 188 17418096498951824559
522135 26 14764348223747946645
5281201 14 16845299310797331001

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.74
1.28
1.26
8.12
0.09
0.16
-3.16
1.77
0.38
-0.1
-0.99
-0.02
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.914

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5803
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.0582   -1.5293   -3.0542 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.5441    3.0487 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    3.4111    0.0099 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.8737   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    1.9127    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    1.9348    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    2.1177   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5669   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -1.4444   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.0977   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.7836   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.7892    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -1.2224   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.2279    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.9105   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.4273    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.3067   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.4122    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    1.3987    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.3353    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.0174    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -0.4628   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.4677    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -0.6053   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -0.6152    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.7746    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -2.3592   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.6401    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.8935    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    2.8228    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5803

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
4
26
31
7
25
33
10
9
6
18
28
24
5
17
27
22
8
16
2
32
30
23
3
15
14
12
29
19
11
13
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.2
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.66
19 0.08
2 -0.08
20 -0.15
21 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.08
30 0.45
4 -0.17
5 -0.65
6 -0.53
7 -0.57
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
3 5 7 18 anion
6 15 16 17 19 20 21 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000016AB00000001

> <PUBCHEM_MMFF94_ENERGY>
63.3769

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17275111656158559959
10498660 4 18338797819336463941
11640471 11 17678185897446033359
11796584 16 8502389826939686784
12539773 59 14889927131754235756
12596602 18 17023182777315928120
12969540 114 16486968531576755186
133893 2 17200548176495419342
13911987 19 16558754546242596582
13965767 371 17174623749506590637
14178342 30 16660938711763800979
14341114 328 18333165068031953585
14739800 52 18337372934150969968
14787075 74 17752204152486641523
14790565 3 17909554952822915073
14957384 54 17756134601502421105
15163728 17 18198647517281826748
15209294 21 17894625985265487938
15961568 22 18411421708691132037
19930381 70 16105288793669029884
21652331 79 18409729577406826897
21756936 100 18339070618753231412
23114952 82 17559687122362506191
23227448 37 18341331213905675637
23557571 272 18272094898623746263
23559900 14 18127413349831526999
238 59 16269085845678349549
2748010 2 14978251760297720294
2838139 119 18342451599686926828
3060560 45 15840971287740485759
3472631 163 18338515240748382781
351380 180 18409448094267235208
392239 28 17895769520307912425
4340502 62 17023195868993067713
44802255 64 17914914256121890276
46194498 28 17701829782325246205
474 4 17822294629938175580
5104073 3 18114184090735186275
56616090 13 18410288155347181328
568465 68 13407085768552802595
7097593 13 17102262686001203475
7288768 16 17462839114932459360
7808743 9 18412541003064347481
9981440 41 18334577988098289530

> <PUBCHEM_SHAPE_MULTIPOLES>
444.5
8.76
3
2.28
2.1
2.85
-0.01
6.64
0.05
-0.82
0.01
0.58
-2.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.509

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5775
  -OEChem-09031415243D

 40 42  0     0  0  0  0  0  0999 V2000
   -4.2454   -2.3041    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.2729   -0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0521   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    3.2607    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.3337   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    2.2398   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    3.0739    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    3.8735    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.7762   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.2016   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.7495   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.7919    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.0306   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.3664    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -2.8026    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -2.7707   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.8132    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.1005    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    1.2963    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.0630    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -3.8947    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.9508   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    1.9169   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    3.6901   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    2.6525    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    3.8381    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    4.9228    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    1.3230   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -1.7330   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.0269    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -1.9518   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.3398    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -3.5367   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.8283    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    2.2018    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.0222    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -3.5479    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -4.7387    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -4.2466   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -2.1662    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 40  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5775

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
10
3
22
14
5
17
4
15
8
23
19
20
6
12
16
26
18
25
24
21
27
11
9
28
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.14
28 0.4
29 0.15
3 -0.82
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.7
40 0.45
5 0.43
6 0.44
7 0.37
8 0.25
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 cation
1 3 donor
3 3 4 6 cation
5 3 4 6 7 8 rings
6 10 13 14 18 19 20 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000168F00000001

> <PUBCHEM_MMFF94_ENERGY>
89.7929

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 16537633666850760577
10090160 65 17906448084890603639
1100329 8 17762058739793208216
11578080 2 17386274390149377524
11646440 116 17621884189287303641
12553582 1 18051424976207489183
12592029 89 18266744768930674448
12714826 92 17388542597112620679
12788726 201 17759262703562301846
12839892 36 18049148157997977035
13083527 12 18266439066439403911
13140716 1 17978512258243591243
13149001 5 17610309707068105629
13533116 47 18408325506360537099
136203 1 17473544646896838712
138480 1 18410855417473998448
14178342 30 18045794643855529393
14223421 5 18336265738594273701
14347424 109 18339100250218423955
14787075 74 18040721333980772850
14790565 3 18337396066792597612
14863182 85 17827935240711318511
14955137 171 18412255152101200072
15927050 60 17979920729150829294
17492 89 18409450310835117043
17980427 23 17773868697830341525
18915476 22 18118939581625644479
19591789 44 17979355583635526702
20028762 73 17405718454586890767
20197701 30 17979347895607306049
20510252 161 17259335575333398768
20567600 347 18047758379585034955
20600515 1 17984142556567667113
20905425 154 18410301276361747892
21421861 104 18338810000027044763
21524375 3 17981895446906125133
21650355 55 17905605506184602311
21731228 192 17907304603768431808
22956985 138 18187639245641214466
23366157 5 18259993686079476573
23419403 2 17897423052478131860
23557571 272 17765151666708666806
23558518 356 17331958829681584548
23559900 14 18412537687702996739
23728640 28 17544750592202127848
3091708 16 9287775372285361138
352729 6 17469053605838205175
43471831 8 18194120939474037693
4409770 3 17395849865238285989
5104073 3 18338254721486471411
58807428 26 18051692444958087952
5902787 121 18263083219269748491
59755656 215 18335422430324126893
59755656 520 17834671982719787340
6138700 20 18411147948408822316
7097593 13 18410857629503436275
7364860 26 18412269449451352557
81228 2 17547851854446717228
9981440 41 18049438442211204873

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
6.62
5.09
1.05
5.29
3.76
0.1
-5.42
-1.69
-5.22
-0.65
-0.48
-0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.992

> <PUBCHEM_SHAPE_VOLUME>
228

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5757
  -OEChem-09031415243D

 44 47  0     1  0  0  0  0  0999 V2000
    5.0614    1.1501    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575    0.1485    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.5840    0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9839   -0.6954   -0.3789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151   -0.7803    0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    0.4358   -0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0948    0.3353   -0.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554    1.7926   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.8059    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.7758   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.1612   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -2.0728   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.7312    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.3642   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -2.1589    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -0.8743    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5065   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.9297    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.4358   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.2188    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.6750   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.7504    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.3544   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.5204   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    1.7938   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.7297   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -2.6878   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1275    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.0029    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6014   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.3215    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -1.6102   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.9540   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.1013   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.6589    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.7696    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.0912    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.4285    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9658   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.8680   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.4755   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -1.8813    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3416   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.0380    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
14 -0.14
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
40 0.4
41 0.15
42 0.15
43 0.15
44 0.45
6 0.14
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
5 3 4 7 9 11 rings
6 14 16 17 18 19 20 rings
6 3 4 5 6 8 10 rings
6 5 6 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000167D00000001

> <PUBCHEM_MMFF94_ENERGY>
68.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262512710780645640
10411042 1 16969703283687688743
10616163 171 18338239395883154686
10967382 1 18410012100429229070
11132069 177 18409162216832884669
11578080 2 17201347718505248258
12011746 2 18410859841042374310
12107183 9 17690845558000159065
12236239 1 13470690338792453460
12251169 10 18335139816864396069
12403259 415 18410852127603240605
12403814 3 17530960289353343621
12500047 106 18271238421624861530
12592029 89 18334859377112304987
12788726 201 17703518696578858128
128620 24 11818992989152349105
13140716 1 18192429898953651512
13533116 47 17846218813073552003
13544592 145 18272379637759764926
13675066 3 18341893012844745609
14178342 30 18123731313450613666
14341114 176 18409738343777605753
14866123 147 17046555868986690930
15042514 8 18263932206156989787
15196674 1 18410012108982090935
15256400 18 18410857620686823693
15295992 7 17845930826899781123
15536298 74 18413671296627645270
1601671 61 18409168826940819996
16945 1 18266170819592368622
17349148 13 18412820287929204701
17804303 29 18410296916890392117
1813 80 16950285091842931756
18186145 218 17417805158171412875
19141452 34 18413108389914235807
192875 21 13830133918406568194
19591789 44 18192993725128068838
200 152 18131627885965453901
20028762 73 18272929458099065015
20261772 1 18410856577167961319
20510252 161 18341895147623301209
20645477 70 18200878374956666302
21033648 29 18271512131406579929
21267235 1 18337399244825179854
21279426 13 18124035632930519374
21421861 104 17895744090149736410
22854114 59 18412546505207311417
22892500 29 17274814788166584896
23184049 59 18410576175690384255
23402539 116 18342170081765240151
23557571 272 17773880972535682807
23558518 356 17682680979747269074
23559900 14 18413389822146813342
2748010 2 18337666399911122230
3004659 81 18260835844047909814
335352 9 18410013195572088855
34934 24 18411133675799850702
350125 39 18409735045496469133
351380 180 18409730664571278687
3545911 37 18411703192367818988
4214541 1 18409167684326479901
465052 167 17967541176940287083
495365 180 17346587600050392546
5104073 3 18409449150412323065
542803 24 17346883342628774985
59755656 215 18335983048405458773
69090 78 18341891905091661271
77779 3 18409450271409361990
7832392 63 18341046427736201710
9709674 26 18410862087368844367
9999458 23 17967819357476725574

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.72
2.11
0.84
3.73
0.39
0.22
-1.2
1.2
-0.24
-0.15
-0.38
-0.13
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.414

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5756
  -OEChem-09031415243D

 45 48  0     1  0  0  0  0  0999 V2000
   -4.7620    1.4607   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.4867    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -0.0248   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.7939   -0.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7765   -0.5484    0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3014   -0.6766   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4977    0.4622    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8347    0.5771    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6367    1.9243    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.5894   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -0.8837   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1170    1.8542    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.0257    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.0389   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.3401    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -2.1443   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.9066   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4367    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.0117   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    1.3163    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.0936   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.5962    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.5829   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    0.3151    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.7134    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.8618    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.9029    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.8324   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.5176    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.9541   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    2.1393   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.6198    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -2.8580   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -2.1226    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.0572   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.2757   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    2.0061   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -2.3488   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -3.0040    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.1966   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.4893    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    2.4073    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.9680   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.1880    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.8391   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.28
15 -0.14
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.08
3 -0.53
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
45 0.45
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
5 4 5 8 10 11 rings
6 15 17 18 19 20 21 rings
6 4 5 6 7 9 12 rings
6 6 7 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000167C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2287

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14634867557166041548
10498660 4 18408881815471709348
10616163 171 18342176661191225455
10967382 1 18412824672906268922
11578080 2 17170384113825671127
12011746 2 18411129260758035031
12236239 1 17821728334590177112
12403259 226 18337386038032801164
12403259 415 18341045307013644088
12403814 3 17821444647541895957
12788726 201 17416121677548336001
128620 24 18259987071787480132
13140716 1 17906450279017531290
13214271 11 18412543211104506687
13224815 77 18410290298356338418
13288520 33 18412266155443434557
13402501 40 18410857689327146770
13583140 156 16879042266117902944
13862211 1 18412539946412890586
14787075 74 18336827605741377619
14790565 3 18412833503101073441
15196674 1 18411699885137473578
15536298 74 18272369771897742464
15788980 27 16487253266417825780
16945 1 18195518199487880947
16988056 13 14073547831380438037
17349148 13 18333166172371129568
17492 89 18337953364020528722
18186145 218 18410566284718305044
19591789 44 18268708492387311331
200 152 17989485220984917552
20645477 70 18130222662127533518
21267235 1 18340214071469070595
21279426 13 18340208462737583054
21709351 56 18335414686113003020
221357 26 18201720635143912556
221490 88 18340211774009947650
23402539 116 18341607131584984838
23402655 69 18271804588350415164
23557571 272 18411426123895724422
23559900 14 18343015602038853792
25 1 18411413986756034566
2748010 2 18268418204137423560
2871803 45 18411132528500133782
3004659 81 18334862676570321518
3323516 105 18413387656971489360
335352 9 18340768156636172148
34934 24 18338794516574957659
350125 39 18411703192821817992
3545911 37 18410856542512823877
4214541 1 18411136935110160201
474 4 18040442092027937668
474229 33 18410856581468437226
4990 188 18060707186697419350
5104073 3 18410573955113184723
542803 24 17675926499608374260
58051976 378 18342738477478801156
59755656 215 18410858746079369566
77779 3 18411700984580471082
9709674 26 18412832369340476974

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.29
2.14
0.86
4.28
0.22
0.22
-0.13
0.43
-0.47
-0.11
-0.48
-0.14
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.293

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5755
  -OEChem-09031415243D

 54 57  0     1  0  0  0  0  0999 V2000
    3.0274    0.1722    1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -1.8096   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.3014   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.9690    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.4832    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.0399   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    1.1740    0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4500    1.0744   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1171   -0.2860   -0.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1510    0.4892    0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2544   -1.2923    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.4381    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.4997   -0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5869   -0.4234   -0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1815    2.0247    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    2.2699   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.0186   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    2.1490   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    0.8325   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.1749    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.5393   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -1.6815   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.8070    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -1.4531    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7135    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.4655    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.1052    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.1088   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.2444    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -1.3354    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.1270   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.2706    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.7646   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -2.3857    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    2.3654   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.5298    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    3.2024   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.3550    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0030   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.8917   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.8693   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.2304   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    2.9958   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.5275   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -0.3926   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.2015   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -2.6364   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.6609    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.5989   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966    1.7174    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -2.2067    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -1.2779    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -2.6500    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -1.3306    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5755

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.34
13 0.28
14 0.28
18 0.14
19 -0.28
2 -0.68
20 0.45
22 -0.29
23 -0.14
24 0.34
25 -0.14
26 0.54
3 -0.57
4 -0.68
47 0.15
48 0.4
49 0.4
5 -0.57
50 0.15
53 0.15
54 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 12 15 rings
6 14 19 22 23 25 26 rings
6 6 7 8 9 11 13 rings
6 8 9 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000167B00000001

> <PUBCHEM_MMFF94_ENERGY>
85.3201

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.005

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 16415478242689255409
11405975 8 17632571682193484114
12035758 1 17988634174017192034
12166972 35 17676496033968239340
12236239 1 17676492726658889228
12403259 226 18409721893736980988
12403259 415 18273209807392942832
12422481 6 18272937094033081419
12553582 1 18336536187920657921
12596602 18 17530688709981347392
12633257 1 17346878983073484817
12788726 201 17559976422780784224
13009979 54 18040724623498382636
13140716 1 18269557298632205321
13224815 77 18341044211649082573
13583140 156 17605248822522361013
13675066 3 18131064961016990744
14178342 30 18198913500106291985
14341114 176 18333734623655404680
14420673 8 18266178327554450298
14955137 171 18343309162431121112
15196674 1 18410571820488271768
15209289 33 18259983781737205483
15375358 24 10015588319642006028
15685185 35 16883879198764643004
15788980 27 18334008389213278647
16945 1 18337660983994285109
17349148 13 18060416932485737076
1813 80 17313100882008974301
18769570 83 14477243734549994283
19591789 44 18410570712597569590
19784866 170 18342183258756695319
200 152 12973881537942763441
20028762 73 18201432627322284247
20261772 1 18343581875785096685
20739085 24 18337118972254936141
21033648 29 17703208647020917568
21267235 1 18336833001000990714
22182313 1 17986679172821566300
22950370 63 18333453140378929112
23402539 116 18060124428265145212
23522609 53 18046380545381841237
23559900 14 18336539426278234024
2838139 119 14547354017018741105
296302 2 11527951166068656197
335352 9 18339074900239877805
350125 39 18410016537183479020
392239 28 18336282214379199563
465052 167 18334867133532837587
5104073 3 18130785728103029363
57724786 102 16486680485511222192
59755656 215 18261110729706284467

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.4
2.3
1.38
1.23
0.62
-0.31
-3.98
4.32
0.34
0.01
-0.47
-0.33
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.319

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5754
  -OEChem-09031415243D

 56 59  0     1  0  0  0  0  0999 V2000
    3.1144   -0.2859   -1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    2.1443    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    1.6729    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.5839   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   -0.0344   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.1629    0.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9976   -1.0770   -0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4048   -0.9389    0.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1203    0.2887   -0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2007   -0.3456   -0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2023    1.3572   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.4571    0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2481    1.5819   -0.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852   -2.2363    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.8232   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -2.2201    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.4723    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.8879    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -2.0894    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.5233   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.8977    1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.4683   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.5076   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -1.0370   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    0.1333   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.2757   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -1.2116   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7923    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.0413   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    1.1932   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    2.2693   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.3364   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -3.1835   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.3707    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -1.9801    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -2.4726   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -3.0685    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -2.4588   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.4674    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.4542    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.2458    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0002    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -3.0161    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    1.3502   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.5298   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.3299    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.9601    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.7560    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -0.7647   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    2.2162   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788    1.7970    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    2.9701    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.0073   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -1.0838   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.6856    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    1.2578    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 56  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5754

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.34
12 0.14
13 0.28
18 -0.28
19 0.14
2 -0.68
22 0.45
23 0.06
24 -0.14
25 0.49
26 0.34
3 -0.57
4 -0.68
49 0.4
5 -0.57
52 0.4
53 0.15
56 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 14 15 rings
6 12 18 20 23 24 25 rings
6 6 7 8 9 11 13 rings
6 8 9 12 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0000167A00000001

> <PUBCHEM_MMFF94_ENERGY>
85.0863

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.996

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917991672175146074
10498660 4 18408889524763672473
10906281 52 18341347607985845683
11315181 36 18130792282518495720
12011746 2 18341891904727391439
12236239 1 18060137604787030645
12403814 3 17240481403427723823
12516196 113 17775562044062305241
12596602 18 13614524056371416254
12788726 201 17988081067548850729
13140716 1 18265349476001296808
13224815 77 18343024371618182666
14849402 71 10303228262883412618
14931854 50 18411412878749210413
15196674 1 18408604725572198827
15238133 3 14273737309224184039
15375358 24 18409450292905420890
15788980 27 17095527309454736952
1601671 61 18260265248113354012
16945 1 18261122880046750585
17349148 13 18410004429580546211
18608769 82 18261959656616516491
18681886 176 18337386153770032520
19862831 5 18409730643049138363
200 152 17917708003124163943
20511986 3 18113885079285796338
20645477 70 18130507435860751606
21029758 11 18343300379565872769
21267235 1 18337964470652351643
21285901 2 17968650511269078327
21857420 4 12342185328057798381
221357 26 18341603807813301061
22393880 68 18413101771327272199
23402539 116 18409728474217079222
23559900 14 18340200890230348120
23569914 152 17049928088149316461
2871803 45 18411138013479345358
3004659 81 18187925019821925458
335352 9 18335420187923670678
34797466 226 17703794742473936260
34934 24 18333730204303173866
350125 39 18336554919000698507
3545911 37 18408041818700104899
3633792 109 18264201422821744903
465052 167 11167937000249878013
484989 97 18193835071553554375
5104073 3 18334017155252301027
5283173 99 18337104575445464629
59755656 215 18335706001593323438
59755656 520 18113329825560919743
9709674 26 18341059514554586038

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
12.37
2.14
1.19
2.59
0.54
-0.2
-1.82
4.07
-0.35
-0.31
-0.33
-0.22
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.966

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5753
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
   -0.0648   -1.8752    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    0.2890    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.3792   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -1.9359   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.2021   -0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0574    0.0513    0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2827    1.0773    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9394   -0.2620   -0.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4203   -0.4413    0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4346   -1.2594   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    0.5116   -0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0020   -1.4916    0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9377    2.4513   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    2.2719   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    2.0402   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.8346    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.0394    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.1379    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.6525   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6870    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.1597   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.7044   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.8448   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.4147   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -1.4098   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.1720   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    1.0841    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.1627   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -1.2452   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -2.1086   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.3334   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.3526   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    3.3164   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    2.7219    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    3.2030    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.3651   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.3738    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    2.5357   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.0404    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.7676    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.9830    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    2.1964    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    2.9971    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -1.6062   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -2.5964    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.5606    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.0101    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.7067    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -2.5241   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025   -1.8771    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.0914    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    1.7691   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.1710   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.1750   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.2875   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5753

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
11 0.06
12 0.28
16 -0.28
18 0.14
2 -0.57
21 0.45
22 0.06
23 -0.14
24 0.49
25 0.34
3 -0.57
4 -0.68
51 0.4
52 0.15
55 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 5 6 11 13 15 rings
6 5 6 7 8 10 12 rings
6 7 8 9 14 16 18 rings
6 9 16 19 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0000167900000001

> <PUBCHEM_MMFF94_ENERGY>
79.7462

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17966970525741375457
10498660 4 18041273253920121084
11961588 58 17240768423528979620
11963148 33 18340759425274894519
12011746 2 18259705605263612508
12166972 35 18060422447023642857
12236239 1 17775289382622113073
12403259 226 18412254021887237805
12403259 415 18335132081713296197
12788726 201 18335417907417986081
12916754 54 18343580746456851609
13224815 77 18187081719882821401
13533116 47 17917148428292779777
13583140 156 14057014831484069429
13862211 1 18410006628857249610
14787075 74 18334577944800027411
14931854 50 18261396616115029462
15142383 8 14979966834721333139
15196674 1 18410853226808822284
16752209 62 18336540530343565008
16945 1 18341884195387845240
17349148 13 17967531255507758755
19591789 44 18410851032180546423
200 152 17989487428724773161
20028762 73 18201994460779341975
20645477 70 18409724105966683972
20691752 17 17386005022733225336
20775438 99 17552043596784043143
20871999 31 18335143064102316844
21033648 29 18113889464184070909
21267235 1 18340491157690714431
221357 26 18411980256265573156
22393880 68 18262508213348350381
23402539 116 18413103953270794573
23522609 53 18125192452265805817
23559900 14 18341324582508273576
2871803 45 18261105292224420561
296302 2 14490194899214243024
335352 9 18412824664991873301
350125 39 18411984620448503721
4280585 95 17332809349339842310
4340502 62 15864077550526043840
46194498 28 18202569492796812268
465052 167 18130791195601632815
474 4 17095537218519380204
484989 97 18042978759632137747
5104073 3 18342732984004880521
59755656 215 18410291385384017271
7495541 125 17489862765141916834
9709674 26 18336826489076085569

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
11.83
2.35
1.15
1.61
0.66
-0.42
-4.14
3.89
0.55
0.1
-0.23
-0.29
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.882

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5723
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
    5.4110   -0.6223   -0.7213 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -2.0404    0.6332 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.3725    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -0.0108    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -0.2176   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.8799    0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8207    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -0.0672    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.1520    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    1.1755    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.0923    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -0.0206    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -1.2633    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.2400    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2390   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.2679   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -0.1862   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.9589   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -1.0919   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.0934    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.2336    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -2.1933    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0059   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -2.0648   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.5990    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    3.1669   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.3010   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.9026   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.5269   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
34
22
20
7
29
32
38
3
16
36
6
25
11
33
26
2
30
27
37
13
12
15
14
19
17
28
23
31
24
5
8
9
18
10
21
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.08
11 0.35
12 0.08
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 0.62
18 0.28
19 0.96
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.36
4 -0.36
5 -0.57
6 -0.51
7 -0.37
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 6 7 11 15 16 17 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000165B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.9627

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202559596775547263
10366900 7 17385443207004267097
11471102 20 18408321103185446352
12236239 1 18131069346843166715
12403259 415 17749100111123592901
12616971 3 18202002162103167111
12916754 54 18409445929856756751
13288520 33 18273216374160256087
13690532 89 18412543189118194546
13862211 1 18410571743585217906
14115302 16 17917992806115213523
14911166 2 18334297569662225970
15196674 1 18341047536233311927
15342168 16 17752205243482246469
15375358 24 11527946781044190735
15442244 35 18413108355179931489
15536298 74 18271803570538254512
17492 89 18196087970098139191
1813 80 18337117752699950150
18186145 218 18041549338897075415
18222031 100 18341896260430975514
19422 9 18271525402897163439
200 152 18130784568962862859
20279233 1 14405188391348787325
20612939 158 18335424603118792045
20645477 70 18337106860346473343
21267235 1 18341900701511678979
21503847 285 18187643626285913665
21709351 56 18410285900811065565
221490 88 18264494055780924027
22182313 1 18042942381485968124
2255824 54 18334855052101037674
23402539 116 18341326687590660478
23557571 272 14907913651519795049
23558518 356 17536311793140707138
23559900 14 18341607165559783314
29717793 49 18060415829211996373
312423 11 18341624762410072993
335352 9 18413388722661358215
350125 39 18410576150401050461
4214541 1 18342738494996332321
465052 167 18411985758082087303
474 4 18043248135901973661
5104073 3 18272089456937067251
542803 24 14706924025969919535
58051976 100 18410854391135375791
633830 44 18041551555200439971
67856867 119 18199742716520195048
7364860 26 18270398425233533120
7495541 125 17822018639402638954
77779 3 18339359773004899215
9709674 26 18265333000638786787
9971528 1 18341607127443245120
9981440 41 17475784828798199880
9999458 23 18113898290394202366

> <PUBCHEM_SHAPE_MULTIPOLES>
348.89
10.84
2.17
0.78
5.42
1.27
0.09
-3.02
1.12
-2.59
0.31
-0.08
0.08
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.797

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5722
  -OEChem-09031415243D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0576    1.0187    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    1.9474    1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.2730   -0.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.2411   -1.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.4512    0.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -0.4093   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.5582    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -1.1420    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -0.3181    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -0.5940    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.9013   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    3.1900   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -0.8746   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    0.2787    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.5064   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.8611    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.9736    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -3.0494   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -2.2267    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    4.1766   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.4437   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    2.1107   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    2.9624   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    3.6447    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -3.1771   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.2351    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -4.1133   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -2.0231   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -2.6501   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    3.7555   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    5.0934   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    4.4456   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.9573   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
49
31
3
23
15
12
38
28
26
11
29
5
8
46
18
16
25
27
4
33
40
6
7
14
19
30
37
36
13
44
9
2
34
20
48
21
35
39
17
45
41
42
10
43
22
32
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.57
11 0.28
13 0.5
14 0.45
15 -0.15
16 -0.15
17 0.78
18 -0.15
19 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.66
33 0.36
4 -0.46
5 -0.66
6 -0.3
7 -0.5
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 donor
1 5 donor
1 7 acceptor
3 3 4 13 cation
5 4 6 7 13 14 rings
6 3 5 10 13 14 17 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0000165A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2858

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.872

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17770750482648475232
12173636 292 17545036469298757884
12403259 327 16516511335247340920
13009979 54 18059304140929975570
13134695 92 18114458973042656822
13583140 156 17313932134321927811
14250199 8 18409451392474941009
15442244 35 17984702221003508490
16945 1 18411990156207570402
17134986 127 18046351000928884028
17492 89 18201436918258382775
18186145 218 18113890542568774835
19591789 44 16825590904108637019
20559304 39 18201433662498319418
20642791 105 17400625517069358328
21267235 1 18130229233501849166
21524375 3 17827631779860322960
21634736 98 18343017804729673446
2255824 54 18410293635899524126
23557571 272 16630249095389488411
23559900 14 18341039791906312467
23598291 2 18200043836845713172
2748010 2 16036624666266737978
312423 11 18201451267722278891
352729 6 18051134997474821426
394222 165 17753874314912351024
4409770 3 17111564489926299990
474 4 18335699502690190592
5104073 3 18059006177532274099
6992083 37 17911249325134480024
7364860 26 18342734131082647938
84936 182 18199467855946244056
9709674 26 18201720600653052655
9981440 41 17905321085250918880

> <PUBCHEM_SHAPE_MULTIPOLES>
374.95
7.02
4.01
1.07
5.46
3.72
-0.07
-1.18
1.11
-5.47
1.44
0.53
0.57
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.225

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5709
  -OEChem-09031415243D

 42 43  0     0  0  0  0  0  0999 V2000
    4.0639    0.5792   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -0.7392    0.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    0.0050    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.0278    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.0670   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.1448   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    1.2587   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.1647   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.2387   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -0.8512    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -0.5909   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.4068    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.0881   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.0440   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.4348   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.5691   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    0.3264    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.5976    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1086   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.1837    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -0.8415    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -1.8998    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.4722    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.6337   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -0.5731   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.0227   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.3395    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.8874    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.0709   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.7188   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.9995   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5919   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -3.2908   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -2.4737   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    3.3856   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    2.8212   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.5537   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    1.2509    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.1697    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.1645   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248   -1.5861    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.1790    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.82
13 0.2
14 0.44
15 0.14
16 0.14
17 0.37
18 0.25
19 0.15
2 -0.7
20 0.15
3 0.14
4 -0.14
40 0.4
5 -0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
3 1 2 14 cation
4 3 10 11 12 hydrophobe
5 1 2 14 17 18 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000164D00000002

> <PUBCHEM_MMFF94_ENERGY>
66.5973

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17894909633300510533
11132069 177 18343585135554556799
11543360 7 13614515251572226469
11769659 78 16443068321918653259
11796584 16 16443342079071209595
12119455 92 16559029368140847228
12236239 1 17967257507525419164
12251169 10 18412822512543071668
124424 183 17821726148356826061
12633257 1 18045251407802088611
12644460 14 18043547194274554988
12670546 177 10087629403815099137
12892183 10 18114181947235294600
13134695 92 17822288032889814021
13140716 1 18196381539976275899
13583140 156 17604713416447345085
13675066 3 18040150712598088598
14178342 30 18270694086471164363
14341114 328 17967536774577716312
14787075 74 17131259290000409643
15163728 17 13541925562446649240
15209294 21 17846506885430980209
15375358 24 18337957792568634293
15375462 189 18041275560628346808
15375462 478 17968091997716127782
16945 1 18341068371056238255
17349148 13 18271801384753283511
1813 80 17313106294432736182
18186145 218 16845026631781364551
18222031 100 18411417332050086445
19784866 170 18340212890326437133
19862831 5 9799692601689440970
200 152 14490469773068864720
20028762 73 17986394610397509519
20261772 1 18411979182861398074
20374829 77 12468632824706552552
20871999 31 8070031094643401162
21637258 2 15936681657477078032
22182313 1 18194971734025169685
22854114 59 17632294575050696864
23114952 82 11166570217234465561
231179 274 14333414441151297256
23184049 59 18410574002447443028
23227448 37 15194136414002314432
23379529 103 12253913644447609593
23402539 116 18272641355396024261
23559900 14 18193009131381488462
25 1 15554447397011906126
25147074 1 18053387883788554303
26918003 58 17240475910180350352
2748010 2 18051989021487918823
2838139 119 14476956792422508570
347723 3 11530754886417931493
394222 165 17680177297461228852
4072396 5 18336259059819810759
465052 167 18114752628425488123
474 4 16487251097132196688
5104073 3 18127989507631978891
633830 44 14476695069768347837
76465 3 17677619833768287315
81228 2 17902532401566737949
90316 7 18187363173316526693

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
8.59
1.89
1.42
1.07
0.24
0.45
0.27
4.25
-0.33
-0.55
0.36
-0.31
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.829

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5707
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    2.7423    0.2476   -1.4765 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748    0.1277   -1.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.0493    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.5859    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.0379   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    0.2061   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0660    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -1.2127   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    1.1961   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.1316   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.3026    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.1061    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -2.4722   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    2.5482   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.1433    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.6119    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.6265    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.2414   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.2347   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.0976    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.4802    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.1909   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -2.2677    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.9990    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.6120   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -2.4470   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.3538   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.6855   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    3.3495   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    2.6779    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.2133    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.37
10 0.64
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.15
2 -0.55
22 0.4
23 0.15
24 0.15
3 -0.7
31 0.15
5 0.1
6 0.23
7 0.25
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
3 2 3 10 cation
6 1 3 4 6 7 10 rings
6 5 8 9 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000164B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0483

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272657835480944245
11615757 297 16660365883232273176
12236239 1 17822015319292555820
12251169 10 18342173401194788872
124424 183 17418089893524251138
12670545 47 17704070737198841084
12932764 1 17967244321601416844
13538477 17 18187646928962452350
13581323 91 18408601461497020786
14144814 61 18334013891250988156
15219456 202 17346601867662490454
15375462 189 17894918472195421817
15653759 3 18060135449061503794
15669948 3 18337957895146884638
15775835 57 18412827954008251139
16752209 62 18334842910254768343
16945 1 18412262839675934685
18186145 218 14908185244045860364
19049666 15 17630618816509220606
19422 9 17894915113831579218
200 152 16587739854182656065
20279233 1 17489870436174949678
20510252 161 18272095950389677865
20645464 45 17775565342670846495
20645477 70 16009015194737759394
21486144 27 16917064477591300824
21650355 55 18338509837341634753
22112679 90 18261961854753152469
22445834 79 17749385932084850562
23175994 123 16845310310350727892
23402539 116 18201147824267294463
23419403 2 16693521789749377677
23557571 272 18200883967267803428
23559900 14 18201170845191683542
23598291 2 17604441704015785636
23598294 1 18408606971734346416
2748010 2 17977965496739138637
2838139 119 14907071340309652729
4072396 5 18334857182942743795
43471831 8 18336550417448418691
465052 167 17970365895775322587
474 4 14117215305366267850
5706482 22 18339355263152153339
77492 1 17821734943917143828
81228 2 17985248918858756135
90316 7 18334575720229131309

> <PUBCHEM_SHAPE_MULTIPOLES>
302.58
6.95
1.9
1.25
3.88
0.04
0.12
-0.24
1.51
-1.76
-0.34
1.1
-0.03
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.165

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5665
  -OEChem-09031415243D

 20 19  0     1  0  0  0  0  0999 V2000
    2.4589   -1.1202   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.8595   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.2971   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.1223    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.4288   -0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9660    0.3164    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.9048    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.0697   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -2.0689   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    2.0884    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.3561    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    0.2753   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    0.8696    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.6389    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.9156    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    2.1576   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.5860    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.9979    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -2.1174   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -1.2674   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
34
32
7
20
26
21
35
16
31
10
36
2
33
17
23
29
5
6
28
14
27
9
8
24
3
4
25
19
12
11
30
15
18
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
15 0.15
16 0.36
17 0.36
18 0.15
19 0.15
2 -0.57
20 0.5
3 -0.99
5 0.41
6 0.06
7 -0.29
8 0.66
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 9 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000162100000001

> <PUBCHEM_MMFF94_ENERGY>
4.5807

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18340197514338236377
12897270 3 18045507666413698604
15310529 11 18041010560671352010
20711978 78 16413515760045805627
21040471 1 18338220566983581057
22082395 3 18270401581533251385
23235687 12 18040427811124541500
23552423 10 18260264170108432010
24536 1 18115290289157497382
29004967 10 16916794023553393464

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.32
1.72
0.95
0.65
0.59
-0.07
0.52
0.63
-0.91
0.12
0.24
-0.21
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.625

> <PUBCHEM_SHAPE_VOLUME>
105.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5639
  -OEChem-09031415243D

 57 59  0     0  0  0  0  0  0999 V2000
    5.0501   -0.7267   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112    0.4365   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.5751    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -1.5711    1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.1776    0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -1.5139   -0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.5423   -0.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    1.5533   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -1.5639   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.5505    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.3124   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.2980    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.7437    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -2.7363    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.6116    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -1.4893    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.3337   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.7183    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.5114   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    1.1289   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    2.5135    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.2186   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.5332    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317    0.4751   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.6554    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -1.6911   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.9514   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    2.6264   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -2.4608   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -1.5327   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.5523    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.4456    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.5800   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.3726   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -0.3784    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.5886    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -3.6764    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -2.7322    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.8942   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -3.6126    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -1.4504    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.5981    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.9940    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.2990   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    0.9625   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    3.3646    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352    2.8392   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.6371    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.7483   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -2.6057   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131   -1.6064   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -0.1182   -3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.1904   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -1.8319   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702    3.0310   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    2.2079    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529    3.4317    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5639

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
213
4
211
153
172
224
68
188
85
168
131
162
106
23
205
21
198
28
89
24
103
31
196
150
215
7
36
43
221
156
143
214
98
161
27
81
147
15
228
97
229
129
138
133
95
57
151
185
208
52
59
55
165
8
140
209
17
34
127
47
148
175
200
16
192
124
186
66
26
80
194
54
102
88
69
202
45
90
193
30
108
158
171
82
32
74
144
222
146
19
206
145
135
37
126
227
121
18
113
159
2
204
155
197
49
225
11
178
219
33
128
75
99
174
93
116
139
212
112
210
44
141
163
77
199
101
177
65
73
79
167
58
179
76
22
220
14
223
120
134
122
5
109
119
201
216
136
39
180
203
170
152
61
107
137
218
104
157
64
50
160
35
132
63
62
176
100
71
29
195
125
46
226
96
130
94
173
13
166
114
123
189
83
154
105
42
56
207
115
110
91
9
40
72
191
184
169
48
1
117
70
181
25
118
53
183
164
84
87
78
111
92
149
41
51
20
190
67
142
60
182
3
12
217
187
86
38
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.27
11 0.37
12 0.37
13 0.27
15 0.1
16 0.37
17 0.08
18 -0.15
19 0.21
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 0.69
25 0.62
26 0.3
27 0.28
28 0.3
3 -0.57
4 -0.81
43 0.15
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.84
6 -0.87
7 -0.47
8 -0.42
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 cation
1 6 donor
6 15 17 18 20 21 22 rings
6 4 5 9 10 11 12 rings
6 7 8 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000160700000006

> <PUBCHEM_MMFF94_ENERGY>
92.55

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851607686773322983
10319926 262 12540967452830892091
10622 236 14404085486797269750
10670039 82 18341334405092886601
11475781 23 18411986888639187292
12124843 1 18131068221214381413
12166972 35 14117795851294155929
12390115 104 18041007270742988059
13627167 48 18268151959479189541
13782708 43 14189568629113487321
14251751 18 8070027774638657311
14394314 77 18336266752624352253
14840074 17 17749112171128035461
14931854 50 18273208682438571889
15183329 4 17346886641184770230
15188451 53 10953747707670316779
15513586 35 16373845397790514791
15980000 95 17542783110766327162
16110190 28 11169912792527628849
17134984 74 15410608216524908230
17780758 139 11386357145856334663
19841028 212 11455586809162714221
21298829 104 18260545598421193085
21315763 87 7997969076762492660
21424621 283 18261113015113656810
21585480 29 11747520395794515664
21774942 28 18342173367674178256
249057 25 18266158587763354747
270888 7 18333729113433871121
2748736 6 18114175367356141252
2838139 119 18410571781981214034
312425 54 11386356045827372012
38570 142 18335432218212014747
3862424 121 15337690881941101421
3918712 181 18335690672117000768
406291 66 11671787061307249844
4098825 35 17489603242043944251
42767 28 18060699476973134929
474113 269 18058740097010737942
5104073 3 12396297062685077678
5364581 5 13840562790802337799
543368 44 18335414674066552365
54583773 228 18337099105060123205
59682541 52 17275107210993866494
6376802 90 18195819677140989822
6608658 132 18340480089570782317
6712543 237 13190335773231978737
7970288 3 10592043561550244905

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
21.79
3.03
2.05
6.99
0.25
0.65
17.09
10.06
1.22
-1.12
-1.68
-0.75
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.813

> <PUBCHEM_SHAPE_VOLUME>
302.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5593
  -OEChem-09031415243D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.4677   -2.0386   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.7753    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.6076   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.7811   -0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.7579    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9402   -1.5203   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.0253    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.7059    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.3936   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.3926    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.0394    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.6424    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    1.0583   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -3.8349   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.8931   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.0773    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    2.9859    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.4018   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    3.3655   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.7779   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.8509    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.8580    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.8534    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.4948    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.3747   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.9591   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.9045    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.3105   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.3548    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.3420   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -3.9114    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -4.2985   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -4.4162   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.9527   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.7979    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    3.7363    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    2.6978   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    4.4115   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -3.1271    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    2.5320   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.8710    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5593

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
50
187
188
87
114
137
100
79
155
20
28
25
191
37
62
132
76
153
163
134
45
196
68
173
180
169
84
86
162
75
13
7
139
193
74
23
185
166
33
186
32
197
41
172
147
175
14
124
123
24
168
111
6
121
73
71
9
140
82
125
54
181
159
178
92
91
146
183
93
53
56
3
149
158
96
177
105
119
27
176
165
36
126
131
112
55
65
44
156
157
170
108
182
42
130
117
30
49
194
85
97
142
59
143
38
51
21
154
102
150
29
148
106
179
151
90
48
78
145
12
129
113
22
99
127
5
198
116
164
89
46
83
133
31
110
4
160
67
47
98
81
94
95
60
144
1
72
88
122
190
61
195
192
34
174
135
26
104
15
138
57
152
70
69
8
167
19
35
63
107
115
64
184
11
120
171
52
103
66
17
43
77
141
39
136
109
18
128
80
118
40
16
10
161
58
101
189

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.28
11 -0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.16
21 0.16
29 0.15
3 -0.66
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.62
40 0.15
41 0.15
5 0.2
6 0.57
7 0.44
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
6 4 11 15 16 20 21 rings
6 8 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015D900000002

> <PUBCHEM_MMFF94_ENERGY>
59.0257

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18055088799336761691
1100329 8 17184762822529624777
11221954 11 18266176119603227653
11725454 13 15795368910425555149
12035758 1 17761770668147164362
12633257 1 17825374186050911520
128993 33 18199763465496580884
13140716 1 18195529414048658041
13149001 5 17765734433029223255
14142880 1 18411703201185139761
14223421 5 18337116682957908251
14251751 93 18410295809305683854
14251757 17 17771657610153632582
14614273 12 18411982472668969507
14713325 29 18410022030710050730
14787075 74 17028533150962150082
14955137 171 17764054723265689883
18219364 16 17758684343255432713
18785283 64 17909567068170224185
18981168 100 18269001894472080052
20510252 161 18341614883842971376
20600515 1 17096943557973326259
20715895 44 17968923199006828605
21524375 3 18410009961867799170
22749437 52 18339350852010205056
23402539 116 18055631973888367486
23419403 2 16041348249950669514
23558518 356 18195240019416055887
2748010 2 18197786500692751831
3250762 1 18267035955060971763
350125 39 18269006305472408911
474 4 17836072386866014169
7097593 13 17751345201971651738
81228 2 17337851073835121658
90525 40 18410007754180755844
9862522 239 18339062823192546744
9981440 41 17984385647479916602

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
6.39
4.28
1.33
4.04
1.64
0.09
-3.63
-1.23
-1.3
0.78
-0.37
-0.03
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.571

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5585
  -OEChem-09031415243D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.8607   -0.9241    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3797    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -1.5255   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.8216    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.9189    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.4707    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.2660    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -0.5735    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.5777    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.4325    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.3247   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    0.1708   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.7550    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.6387   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    2.9271    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.8305   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -0.0869   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.6635   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    2.3354   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.1240    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1545   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -3.1557    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.0586   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    3.3618    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.3622   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    3.2385    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.6587   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.8485   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -0.6589    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5585

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.17
11 -0.15
12 -0.04
13 0.14
14 -0.14
15 0.14
16 0.71
17 0.18
18 0.15
19 0.15
2 -0.23
23 0.15
3 -0.57
4 0.03
6 0.14
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 1 5 6 11 12 rings
6 2 4 8 10 14 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015D100000001

> <PUBCHEM_MMFF94_ENERGY>
42.0458

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395618590933527
10608611 8 18408882957917309213
10616163 171 18123472949439396726
10967382 1 18410856598484594180
11132069 177 18341041973643917851
11471102 20 18410290311162144996
11680986 33 18263370346243728522
12032990 46 18409170986934563523
12236239 1 17846778508153490733
12251169 10 18410569621881539808
12403259 226 18335696113855895397
12507560 14 18272650125851247500
12715332 25 18202842153920687687
13140716 1 18336822116947318426
13221675 6 18409728452193752786
13380535 21 18193564586595579760
13380535 76 18412262877972203943
13690532 89 18410292467394002538
13862211 1 18338511945849388722
14115302 16 17968389995527257686
14178342 30 17906156705424058688
14251717 144 18411416202795486143
14911166 2 18411145723061718974
15196674 1 18410575063299233093
15442244 35 18411982438393757040
15536298 74 18342737433680526224
16945 1 18338799043190945252
17802600 8 18336261267100860365
17804303 29 18409453548622422212
18186145 218 18341897380942783589
193761 8 18122626325301288774
19591789 44 18410293640157821475
200 152 18130781249058644613
20028762 73 18201714081214600503
20510252 161 18272650108413240720
20645477 70 18411417319481805959
20671657 1 18337398244034613412
21267235 1 18411145705475907943
21501502 16 18196648708037238910
221490 88 18335990868807895930
2334 1 18266741461779345927
23366157 5 18041555970738257940
23402539 116 18272078358060916422
23463225 33 18409730655512001620
23557571 272 13542475245404303203
23558518 356 17682676581832633402
23559900 14 18342736364618771992
2748010 2 18337112357762012069
3286 77 18334857194973291964
335352 9 18338797818893105791
34934 24 18339637958063093368
350125 39 18410015407733882133
5104073 3 18410577314352525681
69090 78 18341046397729426895
7364860 26 18341612663698508424
74978 22 18411140281274760190
8809292 202 18260835903275313515
9709674 26 18339364187788583670
9981440 41 17689428713015015672
9999458 23 18186802486773498846

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.28
2.51
0.6
3.76
0
0
-0.07
-0.01
-1.63
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.992

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5584
  -OEChem-09031415243D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.3943   -0.0093   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.2073    0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.3621   -1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2934    0.9626   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.2326   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.3566   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.9459    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.7935    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.3291    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -2.0774    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.2188    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.3429   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6877   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.8852   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -3.3160    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.6022    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.9031   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    1.2617   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -3.7234   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.1209    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.9679    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.8381    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.4791   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.9011   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    0.5852   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.2665    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    2.8791    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.3451    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -2.2077    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2697    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.2574    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.9399   -3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    2.5331   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    3.3029   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -1.1398   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.9881   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -3.9756    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.4968    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.2102   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    1.6596   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -4.6754   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    1.4116    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.6201    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.1629    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.1361    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    3.7814    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.0873    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.1931    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5584

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
12
1
10
16
5
8
3
6
9
11
7
13
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.27
22 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.37
40 0.15
41 0.15
42 0.15
5 0.1
6 0.1
7 0.27
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 12 hydrophobe
1 2 cation
6 5 10 13 15 17 19 rings
6 6 11 14 16 18 20 rings
7 1 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015D000000004

> <PUBCHEM_MMFF94_ENERGY>
90.8799

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17474162911565454872
10764073 3 14424545125957399301
107951 10 15977161372017760482
12160290 23 17764877183268424454
12716301 132 18049177849381317620
12788726 201 17324921946473195742
13134695 92 18054792780043434847
13681431 1 18051990124967686942
14468879 13 15692615528335273368
15852999 172 18334576884127845065
16945 1 18269266868295417119
17876694 64 16985750797248374179
1813 80 17342381770025943999
18981168 100 16839127975379823888
19765921 60 17488738007881075665
20600515 1 17903659396695431182
21731228 192 18265604549671529408
22182313 1 17894636925153651091
22907989 373 17614008812054702325
23419403 2 17902210240221946668
23526113 38 17606700031942532935
23559900 14 18041856008236282397
23728640 28 17904174255983857482
2748010 2 17464019878593096939
35225 105 17837783592088556794
394222 165 17704064110080056245
4340502 62 18341056298319913459
474 4 18202274814484017296
484985 159 15796181706883788056
495365 180 18262519187522476509
57527573 199 15869648664143376164
5845 1 15902652034722349662
7364860 26 18269552750008631431
81228 2 17405154409400322014
84936 182 18271257018764922097
84936 31 18270110215252093783
90316 7 17114387494362359482

> <PUBCHEM_SHAPE_MULTIPOLES>
442.79
5.85
4.05
2.08
4.62
2.67
0.28
-4.23
0.64
-4.76
0.41
-0.6
-0.91
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.692

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5578
  -OEChem-09031415243D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.6987    2.5018    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -2.1358   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.3515   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.9052   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.4185   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.4149    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6079   -1.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.3313    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.1509    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.1025    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.2361    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.1031    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2718    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.0674   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.1866   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.1049    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.1476    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.3616   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.3649   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9217    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.0555   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.3682    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.3085    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.2209    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.9535    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.0000    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7382    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.1115   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.9157   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    3.5850   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    4.3018   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -2.3133    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -3.3698    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -3.7236   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.9600   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.1809   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.7505   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    1.5430   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.1541   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5578

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
16
12
14
15
3
9
8
2
4
10
6
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 0.41
17 0.16
18 0.72
19 0.28
2 -0.36
20 0.28
21 0.28
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.36
38 0.4
39 0.4
4 -0.62
5 -0.62
6 -0.9
7 -0.9
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
4 4 5 7 18 cation
6 4 5 10 16 17 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
000015CA00000001

> <PUBCHEM_MMFF94_ENERGY>
100.2487

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335132128709425332
10756046 5 18269557143834138514
12173636 292 18337946805752140815
12363563 72 15769769118275874712
12670546 177 18272375273867068732
12707595 3 16200424754637931688
12714826 92 17917993897095026643
14420673 8 8862129150172212888
14790565 3 18268430132127515057
16752209 62 18059844031104010763
16945 1 18267282310490452027
17134986 127 17831573180916146145
20361792 2 14836403623131485424
20645477 70 16486961917184668728
20693207 138 17632282484813035657
20739085 24 15538132478607414425
20871999 31 18343304759984063240
21713013 43 17988933292307883436
22182313 1 17980736540824102145
22393880 68 18342748390753904862
22907989 373 18342175566190823565
23402655 69 18335708213226816624
23557571 272 18335988678485507071
23559900 14 18271515481596764432
2748010 2 17908391974277633529
2838139 119 17023757848305200332
2871803 45 18272368736763573594
3082319 5 18412546496496109722
4028521 119 18113896052621347589
474 4 17458354052193475532
6049 1 17846210102779298960
633830 44 17679028097034668649
7615 1 17896020097157909720
9709674 26 18201719505288172814

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
9.13
2.82
1.41
6.51
0.5
-0.28
0.25
-5.11
-3.04
-0.09
0.12
0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.047

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5577
  -OEChem-09031415243D

 56 57  0     0  0  0  0  0  0999 V2000
    5.1596    0.4329    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -2.2154    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145   -0.1745   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -2.1038   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    1.8515    1.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -2.3911   -0.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.0918   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.5025    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.3403    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    3.0242   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -0.3940   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.0609    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.6057    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    1.9875    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0534   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.3477    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.4138   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.5762    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.6656   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.3640    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.2735    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.2441   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.2135   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -1.7901   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -3.6927   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -2.2081    3.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.8459   -3.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028   -1.7302   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -2.0572    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981   -1.0881    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    3.6796   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.6664    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    0.2312   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.8620   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    2.2076    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.3271   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.7557   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.0757    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.2338   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4563   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.3718    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -0.8571   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -2.4597   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.5858   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -4.1745    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.6116    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -4.3676   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -2.4243    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -1.2797    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -3.0206    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    1.8463   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.7114   -3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.7455   -4.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -1.5818    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.8188   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561   -2.5400   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5577

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
41
19
36
43
22
14
33
21
25
6
28
4
32
17
42
23
31
18
40
30
38
2
12
26
8
11
29
44
13
7
35
24
3
16
15
39
34
5
27
20
37
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.44
11 0.28
12 0.08
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.54
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 0.08
24 0.27
25 0.27
26 0.28
27 0.28
28 0.28
3 -0.36
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.57
6 -0.81
7 -0.73
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 13 19 20 21 22 23 rings
6 9 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000015C900000001

> <PUBCHEM_MMFF94_ENERGY>
108.8116

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14117258185692393028
10930396 42 13973963204159607503
11135609 201 9223225230636134405
11273773 46 18409725128506244583
11393246 34 18270117912302687806
117089 54 18335999630953253858
12633257 1 16343707676746951824
1361 87 17822302343420203034
13690498 29 17095533923646318433
13782708 43 18272370812060549898
14341114 328 15266788848147442185
14848178 5 18411415124922563072
14950920 106 15482377721141206746
15064981 194 14634876362186374557
15183329 4 16588291808993900160
15510800 12 18410007745886383162
15519825 34 14835539441182974244
15530120 55 16154856689406083718
15803439 3 15647064750751700658
16989378 47 18334586724652216710
20691028 202 8574714606957198046
21033650 10 16660359247271093453
21401589 2 9367336055452641588
21585483 132 17899127223421463074
21682296 61 18412547630225317291
22393880 68 17313373582388818929
23379529 103 18115600373364989496
23559900 14 17243004920533055429
24983565 74 17986939941793968943
25122255 55 18335984245952410194
270888 7 8214141850544856288
2748736 6 10953744430557756238
32027 91 18272080630446697632
3472631 163 10953734504229069352
3610482 184 15213010523457576413
3862424 121 17970374652981718618
392239 28 15913038850466105348
406291 66 18272929410658953398
4258327 124 11674881100260164803
44062 13 17677039274390507729
474113 269 17704061902989073741
5104073 3 13829865581993363196
5364581 5 12535052174541328043
5718773 13 18343299267121863678
6034566 193 11602820203070990337
6431902 208 18340772533872725126
6712543 237 15051734183380185436
7970288 3 18340768247004772714

> <PUBCHEM_SHAPE_MULTIPOLES>
536.92
20.72
3.62
2.38
27.03
1.14
0.41
24.13
7.89
3.79
-0.56
-3.94
0.34
3.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.621

> <PUBCHEM_SHAPE_VOLUME>
308.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5576
  -OEChem-09031415243D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.1474    1.3792    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.0562    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.4912    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.5320   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.3423   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.9221    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.4549   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    0.4544    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.8253    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -1.4370   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    0.3760   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.3322   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.4288   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    1.4286    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.3322    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.3744    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.1831   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.4755   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.2920    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5576

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.3
2 -0.57
3 -0.57
4 -0.42
5 0.34
6 0.57
9 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 5 7 8 hydrophobe
5 1 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015C800000001

> <PUBCHEM_MMFF94_ENERGY>
13.0399

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17823986838315288773
15310529 11 16878523240795043870
16945 1 18338798918631605926
21040471 1 18410856598336920616
23552423 10 18189620612864830974
2748010 2 18408603668936131271
29004967 10 18048610221849736811
5084963 1 18058434431295178467

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
2.77
1.72
0.94
0.42
0.28
0.01
-0.12
0
0.71
-0.01
-0.73
-0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.169

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5574
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.6482    1.1226    1.2881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.1408   -0.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -1.1162    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.7047    0.0477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7684   -0.8218   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -1.3446   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -1.2921    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.9369   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    1.2693   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.4643    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    1.9604    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -2.2153   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    2.0474   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    0.3166    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -1.8070    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.2551    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    3.3598    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -2.9950   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    3.4384   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -2.5157    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    4.0951   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3594    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.4471   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.8958   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.9524   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -2.4238   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.7957    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -1.1742    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -2.3611    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.6404   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    1.6020   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    0.4786    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.8169    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.8266   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -2.8845   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -1.6829    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.4383   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -0.8954    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    3.8931    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -3.9700   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    4.0041   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -3.1167    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    5.1754   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 0.1
12 -0.15
13 -0.15
14 0.27
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.81
30 0.15
31 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
5 0.37
6 0.27
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
1 7 hydrophobe
6 1 2 8 9 10 11 rings
6 8 10 12 16 18 20 rings
6 9 11 13 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015C600000001

> <PUBCHEM_MMFF94_ENERGY>
77.8084

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17047427828857185900
10319926 262 18125142863654432162
10369192 42 16915935357440512808
10411042 1 18410576231615136487
1100329 8 18409173207828586865
11045515 52 18187639236618061604
11135609 187 17756149243231199732
11265709 11 18409451405497181291
11578080 2 17750498732484249349
11595378 159 18263623135862116994
12173636 292 17834674894617722316
12553582 1 18339379542259782919
12788726 201 18263664925682779950
13004483 165 18336532825161809955
13009979 54 17915758650238462915
13140716 1 18411989061138537889
13540713 5 17841442733001654095
138480 1 15384436106945834988
13965767 371 17623040930947091121
14081887 123 18338789014547713616
14787075 74 18042123340059740722
14955137 171 18336560403263141547
15042514 8 18338521824352842639
17980427 23 17703794751812716453
1813 80 18262507221200050138
20600515 1 18200889404416649949
21041028 32 18409735100866443597
21202864 24 18197786496276471937
21421861 104 18051151455757786361
21650355 55 18411139108537724287
22112679 90 18338533991968714629
23366157 5 17901954371972045413
23402539 116 18409162208333237970
23419403 2 17986363755161809761
23557571 272 18342742875762832174
23559900 14 18124020485262088507
23598288 3 18115888316124766509
25147074 1 17770792513805100951
3091708 16 9207584694863176765
34934 24 18188489060622699915
43471831 8 17259341597104355647
4409770 3 18118114775879572277
5104073 3 18199174124013715786
6287921 2 18056752355157776448
7364860 26 17979074113175414023
7399639 24 18201141240378101362
7471813 234 18057031626747698887
81228 2 18268416958865978455
90316 7 18338242569874081045
9981440 41 17400634931210780416

> <PUBCHEM_SHAPE_MULTIPOLES>
426.06
7.71
4.62
1.11
9.65
4.52
0.11
-7.91
1.9
-2.18
-0.8
-0.09
0.04
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.293

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5572
  -OEChem-09031415243D

 53 55  0     1  0  0  0  0  0999 V2000
    1.5834   -0.2763    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    0.4138    0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.2327   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.0413    0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9188   -1.3502   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -2.5293    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.0009    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -2.5662   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -3.7434   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -3.8519   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.4141   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.3166    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.9324    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.9145   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -0.9402    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    0.9670   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -0.3935   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    1.5129   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.2874    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    2.7499   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    3.5245    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    3.7558   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.1177   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.4493    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.4683   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -2.5107    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.7048    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.9266    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.7474    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -2.6549   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.4233   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -3.6700   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -4.6562    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -4.6915   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -4.0703    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.2558   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    1.4271   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.6560   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.3013    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    1.9294   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    0.2864   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.8890    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -0.3341    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -1.9612    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.2995   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    1.7077    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -1.0928   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -0.3102    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.7710   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.1382    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    2.9328   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.3094    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    4.7198   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 42  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5572

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
21
10
30
28
14
24
20
7
4
5
29
33
13
19
6
25
8
31
11
16
9
17
1
32
26
18
27
3
12
22
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
11 0.27
12 -0.14
13 0.27
14 0.27
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
4 0.42
42 0.4
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 12 18 19 20 21 22 rings
6 2 13 14 15 16 17 rings
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015C400000002

> <PUBCHEM_MMFF94_ENERGY>
49.174

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18190717810323419690
11045515 52 17975143045441523052
12553582 1 18050857619469987635
12730499 353 18266190606986593419
12788726 201 17255396020865859571
13004483 165 17835233446319007910
13009979 54 17701834184545489409
13134695 92 18129651994107201580
13533116 47 18413672414289553665
13681431 1 18337394820866173936
13911987 19 18118996675000911374
13955234 65 18341054098700604619
14251757 5 17614845106759883941
14955137 171 18411694388149021250
15210252 30 17753620044163476036
15502722 9 18410858793249721317
15806764 133 18115021880210169685
16988056 13 18264758883654644077
17134986 127 18120660381600254420
17492 54 18189357739724016510
17539 30 17474387972420863942
18785283 64 18336265733872057954
18915476 22 18265351649265038387
20388580 30 18341900627790314454
20600515 1 17537976105725889880
20645477 70 18335415786125666703
20671657 53 18197782098441022111
21120745 212 17767704762777947292
21304303 282 17265500996787304508
21524375 3 17899695949166263544
2255824 54 18413951689262242687
23557571 272 17759787166514016738
23558518 356 18047457113605259506
23559900 14 18337103480724007159
238 59 18337407026909969594
239999 70 18114178661986272363
25222932 49 16268794711552253607
283562 15 17905053556386789810
3060560 45 18410291432486096110
312423 11 18131079212478205769
314173 41 18266462001459405847
38695281 34 18339640174176690252
458136 41 18267881655638127795
46194498 28 18187368718593436191
495365 180 18339633546841854961
5281201 14 18408323264018213589
59755656 215 18336266829331695108
6025842 7 18340204189250248751
6287921 2 18261958556576854991
633830 44 18261100865020304887
6442390 28 17907584975128107001
6443956 14 18339923697472830548
6669772 16 18199475544412165516
70251023 43 18337397033122419825
7364860 26 18411698789889281512
7808743 9 17470730373655843964
81228 2 17615412459275887904
9709674 26 18335137588404545659
9841814 1 18114737136167007707

> <PUBCHEM_SHAPE_MULTIPOLES>
441.9
8.46
4.92
1.3
17.15
0.66
0.16
0.44
-1.67
-7.93
-0.91
-0.42
-0.48
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.222

> <PUBCHEM_SHAPE_VOLUME>
249.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5570
  -OEChem-09031415243D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3191    1.5263   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.6555    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.5154   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8705   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.1029   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.7661   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.4422   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.5613    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.2753    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9342    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -0.9672    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -2.2420    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.4100   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1816   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.8593    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.8222    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.98
11 0.15
12 0.15
13 0.15
17 0.15
2 -0.9
3 -0.21
4 0.21
5 -0.18
6 0.21
7 -0.15
8 0.49
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015C200000001

> <PUBCHEM_MMFF94_ENERGY>
26.8058

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338794499279238831
14325111 11 18410573985177993792
16945 1 18338516326726112423
193761 8 14735918606770679846
19973954 147 18338518659062198196
20653085 51 18337965527261460976
20871998 184 18128262383393319319
21040471 1 18410855434469179783
23235685 24 18339637824439182697
23552423 10 18260829358019330790
241688 4 16322595563176651387
2748010 2 18411139159903226173
369184 2 18341894146689841914
5084963 1 18273495684399473162

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.8
1.82
0.59
1.01
0.16
0
-1.24
0
-0.59
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.806

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5560
  -OEChem-09031415243D

 28 29  0     1  0  0  0  0  0999 V2000
   -4.8016   -1.9280    0.8883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -0.9315   -1.7863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -2.8402   -0.0042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.0150    0.1052 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.1902   -0.1818 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    2.8986   -0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.4718    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -0.9826   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.4875   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    1.2642   -0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -0.9845    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    0.3628    1.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    0.0341    0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    0.6268    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.6778    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.8863   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -0.1762   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -0.5051   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -1.7283    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -1.4832    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    0.3001    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.2268   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.9529    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    1.9146   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    0.2447    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.7561    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.3102    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -0.0417    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5560

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.91
11 -0.87
12 -0.98
13 0.72
14 -0.01
15 0.1
16 -0.15
17 -0.01
18 0.58
19 -0.15
2 -0.29
20 0.18
22 0.42
23 0.4
24 0.15
26 0.15
27 0.42
28 0.42
3 -0.18
4 1.45
5 1.45
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 14 15 16 17 19 20 rings
6 4 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000015B800000001

> <PUBCHEM_MMFF94_ENERGY>
32.588

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261388983599603670
10967382 1 18409452526467736850
11132069 177 18412823586253247288
12236239 1 17704077317737838379
12403259 226 18337388232703112636
12403260 363 18335135359200117076
12553582 1 18342451578043181319
13140716 1 18123747823204270066
13544653 18 18341894104162058145
13583140 156 14261064308206270351
13862211 1 18337667615566656499
14178342 30 18267017250773582904
14576447 43 18200860898824559175
14787075 74 18339080517909095707
15196674 1 18409733941103798345
15375462 189 18201719574281657235
15442244 35 18049726213683979698
15536298 74 18341614750957551746
16945 1 18410576201660609042
17349148 13 18113901550453695482
17357779 13 18337942459430055229
17492 89 18265616489618094811
18186145 218 18125728881375520076
200 152 18413387639955117903
20510252 161 18341895151696384817
21029758 11 18342452681955089601
21029758 27 18335145344893507341
21267235 1 18337966639626738218
21501502 16 18195251018410309698
221490 88 18266746787919192302
2334 1 17834678579799453586
23402539 116 18411696591055878175
23557571 272 18342187634811373111
23558518 356 18116723906291216546
23559900 14 18265891346445165506
2748010 2 18194124014886789054
2871803 45 18408884022931775846
312423 11 18267878198168666966
350125 39 18339647716155021418
474229 33 18409727404617351986
5104073 3 18340769226046275082
5283173 99 17896869977018663693
537710 114 18336835297969789005
58051976 378 18410011027088422718
6913067 236 18266999774203203160
9709674 26 18337397024089905778

> <PUBCHEM_SHAPE_MULTIPOLES>
386.48
9.14
2.74
1.1
0.26
0.5
0.12
-3.42
0.58
0.05
-0.1
0.58
0.12
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.67

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5546
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
    0.0042    0.7200    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.8805   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.6905   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.7967    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.3172    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.3251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4480   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.0233    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.8589   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.6103   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4525   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.1923   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.1917    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.0407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.5285   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.5278    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6962   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.0653   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.0644    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.6596   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.6585    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.9579   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.6210    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.5721   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    3.5218   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.9968   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    0.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2774   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5546

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.62
11 0.62
12 0.41
13 0.41
14 -0.15
15 -0.15
16 0.72
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.62
30 0.4
4 -0.62
5 -0.9
6 -0.9
7 -0.9
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 5 12 cation
4 3 4 7 16 cation
6 1 2 8 9 11 12 rings
6 10 14 15 17 18 19 rings
6 3 4 9 11 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
40

> <PUBCHEM_CONFORMER_ID>
000015AA00000001

> <PUBCHEM_MMFF94_ENERGY>
80.4491

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410855417200198597
10646746 165 18341610400224148848
10670039 82 18262249824279915540
11132069 177 18412826901814960373
11963148 33 18262796401692384587
12236239 1 17676766548299134376
12390115 104 18129958762695373577
12403814 3 17458058270722796301
12596602 18 17240766241575109648
12916748 109 18411141346511221064
13140716 1 18194120948222013755
13538477 17 17968376878881673866
13583140 156 16298678277468887433
13862211 1 18338230570279158215
15042514 8 18265053711547585947
15196674 1 18338517435186299463
15536298 74 18341051800735235174
16945 1 18410856585573344519
18186145 218 17775010076698624634
200 152 15357692007139627081
20510252 161 18343585122569740056
20645477 56 18272650194866025960
20645477 70 16558480712366023532
20715895 44 17463109259664299853
21501502 16 18195247711406863003
21524375 3 18334294258205537050
23048698 100 16877941646436037376
23366157 5 17970352503534751146
23402539 116 18341324591092621935
23557571 272 18202013113616034133
23559900 14 17980471270179334955
26918003 58 14418131829182923748
2748010 2 18193561060564612519
3268164 11 18343291578951140669
34934 24 18411692172099117375
350125 39 18193841440134836334
4340502 62 16660368065371195771
43471831 8 18335417928734521186
474 4 16807585117578361332
474229 33 18409448111273193515
4990 188 17704077282924146742
5104073 3 18265901263714323059
58051976 378 18411420591972488093
59755656 215 18411140195571158622
6333272 397 18410292527729409416
633830 44 18060697299429788524
69090 78 17560798865956966350
7364860 26 18127127481446196014
77492 1 17676201420802529774
8272917 22 16805314466767740946

> <PUBCHEM_SHAPE_MULTIPOLES>
356.14
9.4
1.94
0.92
0.06
0.22
0
-2.33
0
-1.06
0
1.22
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.134

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5534
  -OEChem-09031415243D

 34 35  0     0  0  0  0  0  0999 V2000
    2.5783    0.2637   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    0.2638    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.2472   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.8198    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -1.2471    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.8200   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.2301   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.6401    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.2301    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.6403   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.6093   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    1.6092    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.6042   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.6041    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.3926    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -1.7477   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -2.5957   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -2.2734    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.3927   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.7475    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -2.5957    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.2737   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    0.8088    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    0.6085   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.9658    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.1902    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.8087   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.6088    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.9661   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.1907   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    2.2477   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    2.0606    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.0603   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.2478    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5534

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
8
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.81
10 0.27
11 0.47
12 0.47
13 -0.2
14 -0.2
2 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
5 1 3 4 7 8 rings
5 2 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000159E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1052

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340488859223951398
10618630 7 18410011039493185564
11046707 91 18412826854544043784
11806522 49 18407760348445895756
12553582 1 18410567392376710247
12555020 224 18340194242464733167
14123255 352 9295279543656463306
14251705 54 18339924818443905926
14251710 61 18410857659151462823
14252887 29 17918001572570667676
14576447 43 18333734602866480626
15196674 1 18410856559639815555
15239191 94 18410854360616560000
15242433 33 18408888433963337597
15352361 1 18410573985172855462
15375462 189 18411983580617668032
17804303 29 18273498970418888537
17834072 8 18260821580324129565
1798214 20 18335415777055684247
18915474 69 18407762538620468206
19107657 46 18412261709820103910
19422 9 18410862061493227041
20261772 1 17989203767620609590
20281475 54 18410576188475403468
20291156 8 18410854360616560001
20442098 301 18273207616716463502
20621476 51 17702932760060825511
20645477 70 18262793090081298285
21634736 98 18336266833715878238
21713013 43 17603300488171383359
221490 88 18262807379379502344
22485316 2 18410572885640206629
2255824 54 18191590950455332484
22646028 28 18410855464423226530
23402539 116 16660642900339204292
23463225 33 18412546539430016853
235170 7 16081085986994013671
23559900 14 18341603837092608296
27216 239 10591758814187782333
2871803 45 18259699003941089466
351380 3 18410578387493338791
4283 87 18337381729521538651
4416823 128 18410855464423278516
58051976 100 18261955150562885133
83771 10 18409449189077908644
94968 8 18334576858558338992

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
9.48
2.17
0.78
0
0.05
0
-4.75
0
0
0
0
-0.14
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.53

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5533
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
    7.5278    1.7428    1.4701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -2.0684   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.9158    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -0.3393    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.9567   -0.4653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    0.2619   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.3609   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.1534    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.0000    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.7304    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -1.4952   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -1.4217    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.4972    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -2.0308   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.0110   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.6337    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -0.2496   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -1.0499   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.0303   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    0.9813    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    0.0984   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452    0.7136   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    0.7548    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.4991   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200    2.0830    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    2.9699   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2187    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.9671    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.8001   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -2.4465    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2545   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.4749    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -2.3174   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -1.2173   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.8466    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -0.5990    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -3.4074    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -2.8062    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.7175   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -2.8729   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.8347    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -0.7161   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -0.1071   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    0.9799   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524    0.0445    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    3.1429   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.5174    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    4.0376   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5533

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
304
55
179
333
262
341
83
29
243
335
54
156
323
165
46
253
82
201
26
61
37
337
235
18
320
309
191
218
174
347
185
316
352
233
288
101
296
45
126
303
47
263
340
42
283
267
98
275
147
28
317
244
216
207
334
41
170
63
79
199
306
344
93
242
99
31
312
292
115
271
348
122
56
237
224
231
330
324
39
331
117
270
305
112
50
187
196
359
332
24
281
229
212
163
208
190
157
144
129
325
140
217
183
266
214
100
265
236
119
193
182
131
81
211
173
142
111
277
206
225
118
167
254
22
205
351
123
34
287
70
315
345
164
125
255
291
197
192
264
346
68
269
322
171
338
71
227
53
261
49
257
238
138
67
215
248
80
300
230
151
92
298
301
259
96
110
65
175
72
168
239
307
97
40
260
107
220
339
209
213
232
350
78
357
153
43
250
210
154
349
149
329
27
95
251
162
130
313
85
180
148
356
87
23
188
319
272
328
134
152
38
32
59
310
76
252
302
91
116
159
127
143
132
58
221
86
120
245
158
128
297
19
88
314
194
146
308
69
327
178
36
294
77
141
2
33
74
150
358
121
195
60
90
311
226
184
282
284
133
94
279
169
256
113
160
109
135
186
176
75
73
13
66
299
342
293
280
8
145
268
57
278
247
108
219
177
189
276
321
44
64
89
155
274
30
136
222
354
103
285
35
202
241
84
124
104
318
21
106
102
240
137
234
10
353
228
249
161
114
204
6
5
258
12
139
105
273
246
343
7
336
355
326
200
20
9
48
289
223
181
3
166
172
203
198
295
11
290
15
4
14
17
25
62
51
286
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.37
11 0.37
12 0.27
14 0.3
15 0.1
16 -0.15
17 -0.15
18 0.69
19 0.5
2 -0.57
20 0.18
21 -0.15
22 -0.15
23 -0.04
24 -0.14
25 -0.15
26 -0.15
3 -0.81
4 -0.84
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.3
6 -0.23
7 -0.51
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
5 5 6 7 18 19 rings
6 15 16 17 20 21 22 rings
6 3 4 8 9 10 11 rings
6 6 19 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000159D00000001

> <PUBCHEM_MMFF94_ENERGY>
71.2741

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12252190701331225166
10087517 78 18333726935738122765
10280341 67 18338503149888677225
10411042 1 17905326587748382099
10670039 82 18408598176247940149
10835480 77 17846495959287646664
11475781 23 18272089384096617740
11497681 19 16915083274267363263
11823591 26 17968089803235986659
12293681 160 18060421291756600962
12390115 104 18340774750122991475
12788726 201 17416969434955903449
12838862 33 18188474818928547093
12895836 83 18272649039367193479
12895837 130 18340487884419142020
13073987 5 18261108569284942082
13690498 29 17345461764721489071
13914758 101 18408884023965835362
14294032 229 17968096353357175532
14556957 393 15697731388514744536
14840074 17 17095531690358491413
14931854 50 18130499722527080217
15183329 4 17632583708043955466
1577012 14 18186235121614815578
17913733 40 14923941245614076656
18608769 82 18410577331791240451
18769570 83 18113897178461967628
20281389 69 18334292054961037352
21033648 29 18200020867930307416
21304304 249 8862650314114121881
21315759 40 17095515249171174554
21424621 283 18261110777277342682
21756936 100 18333446560737276555
21859007 373 18342167900106911840
22393880 68 17917703638979027070
23198884 109 18408045121292806070
23559900 14 17703501181543709609
23569914 152 17053036446655740598
249057 25 17313386794035230230
2838139 119 18408881862853142316
3009799 131 17775004609442679242
312425 54 11170179939503898853
3610482 184 18041572415640637654
392239 28 15213312927851904165
4073 2 18186807980200707730
4098825 35 18340772541766639446
44249763 50 17988629857385018846
445580 204 18334858315949108897
5104073 3 17968094187986432347
5283173 99 18341894104273146560
5385378 56 17895189962022393026
543368 44 18409727327724815005
59682541 52 17059776602983464780
636775 72 18339637940736356504
7808743 9 18335416846998348227

> <PUBCHEM_SHAPE_MULTIPOLES>
506.16
20.81
2.68
1.27
12.48
0.25
-0.05
13.91
-2.6
-4.34
0.28
2.29
-0.03
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1075.234

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5531
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
    1.7622   -0.0842    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.7416   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.6593    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    2.0669   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    1.7613   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -0.3482    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.4809    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.3759   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -1.5823    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.5791   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -1.6709    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.5172    2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -0.7860   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.0514    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.6211   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -1.4777    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.5589    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    1.0944   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.9133   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -2.4846    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.5196    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.5771    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.2216    3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -1.5223   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.2998   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -0.4268   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.1184    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -3.8257    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -3.2266   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    3.6924   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5531

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
7
8
2
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.84
10 0.31
11 0.37
14 0.06
15 0.37
2 0.6
20 0.15
3 -0.58
30 0.15
4 -0.71
5 -0.57
6 0.07
7 0.37
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 3 acceptor
4 2 3 5 10 cation
5 2 4 5 10 15 rings
6 2 3 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000159B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.0384

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.515

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545872733722188903
12202030 40 17632589257294845430
12423570 1 15100170282245547568
12553582 1 18119814865711941331
12716758 59 18269562641160077966
13083527 12 17043135820872943251
13538477 17 18113616781062943474
13898156 1 17822009800644676226
14817 1 11978480509641968064
16945 1 18409449185046419127
17804303 29 18194950852068717338
18380122 1 17916577799269934626
20511035 2 17831011330363543891
20645476 183 17896053065195147559
20645477 70 17115229720633999383
20711985 344 18336842964507517863
20871998 22 18052831526277992791
22112679 90 17894347761700203388
22802520 49 18200895988432696990
228727 97 17605855813160184310
2334 1 17905327686652276499
23419403 2 17121086698814992961
23526113 38 17559404556865126438
23557571 272 18343301513299841816
23559900 14 18127982897941385574
23598291 2 17168711804074094628
23598294 1 18261127265387740563
25610 171 18411694417586070746
2748010 2 18122904502128121167
3071541 236 18189315936395666091
3071541 250 17760672633940535183
5902787 121 17829882492746875067
68419 9 17966971616947826914
6992083 37 17606377879499360658
7364860 26 17261891351626360951
77492 1 17530964687705724810
81228 2 18413108385661265051
88987 49 18408601435843255172

> <PUBCHEM_SHAPE_MULTIPOLES>
283.79
4.29
2.72
1.49
1.39
0.12
0.14
-0.89
-0.02
-2.87
-0.09
2.27
-0.12
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.751

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5526
  -OEChem-09031415243D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.4569   -0.5686   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.9529    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.7180    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.2028    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    0.9610   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.4749    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -0.0714   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.1991   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.2364    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -0.4535   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.1765    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.0678    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.7535   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.8885   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -2.2769    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -1.8265   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -0.3238   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.5605    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    2.0008   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -2.1512    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -1.0388    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.7060   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.3035    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.5083   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.9403    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.4001   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
7
11
2
15
9
5
17
8
13
14
4
12
18
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.27
11 0.66
2 -0.57
24 0.36
25 0.36
26 0.5
3 -0.99
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 11 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000159600000001

> <PUBCHEM_MMFF94_ENERGY>
9.0857

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187082845316999878
11062470 55 18060420222515146764
12032990 46 18334864908829656674
13380535 76 18335701663154114770
14325111 11 18411699868063053894
14993402 34 18408038532886586886
15310529 11 15913330152238058646
15775835 57 18201443532338388457
16945 1 17967820435307677886
19026448 4 16487255465287970550
193761 8 17614848838959401894
20201158 50 18186238420165542707
21293036 1 18261386771448541478
23235685 24 18335415768555309954
23402539 116 18272921739398281110
23402655 69 18118662367720981549
2748010 2 18046071724489820126
29004967 10 17822017462686984297
5084963 1 18410005555131048517
528886 8 18408599275295461194

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.54
1.34
0.76
1.07
0.15
-0.02
-0.66
-0.19
0.13
-0.03
-0.27
-0.04
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.313

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5522
  -OEChem-09031415243D

 46 47  0     0  0  0  0  0  0999 V2000
    2.1483    1.8093    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.9893   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.1737   -0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6226    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.4509   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -1.9503   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.3246   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.8051   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.1111   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.5728   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.0724   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.1212   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.8798   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.0556   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -2.4296    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.1153    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.6629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    3.3674   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -3.0416    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.0248    1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.3815    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.4629    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -2.7307    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.1445   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.8324   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -3.0083   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -4.1966   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.0515   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -2.5147    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -1.3608    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.8532   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -0.8000   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    3.8629   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    3.7390   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    3.6612    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.5341    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -4.1038    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -2.9463   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.9403    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    0.4074    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    0.7164    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.7518   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    3.3851   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.8970    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.0733    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.4674    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5522

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
57
52
55
36
13
25
31
5
37
28
18
49
40
54
26
53
43
32
48
44
19
11
17
35
16
24
50
27
33
42
34
14
9
29
23
39
46
41
51
20
21
22
38
56
12
47
4
8
7
15
3
2
10
6
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.37
11 0.09
13 0.17
14 0.14
16 0.26
17 0.63
18 0.14
2 -0.57
21 0.28
25 0.4
28 0.15
3 -0.87
4 0.31
5 -0.57
6 -0.71
7 0.1
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 6 acceptor
3 4 5 9 cation
5 4 6 8 9 14 rings
6 5 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_CONFORMER_ID>
0000159200000001

> <PUBCHEM_MMFF94_ENERGY>
46.8233

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410864286755473303
1100329 8 17836368146571681025
11132069 177 18266742561708172965
11578080 2 17314497150565848190
11680986 33 18264197033091206213
12553582 1 18266753397821256687
12839892 36 18049151460780737954
13140716 1 18411142437454500507
14022349 108 18411983571985613386
14178342 30 18126008406320916859
14739800 52 17489588982673264793
14790565 3 17977111480388431764
15420108 30 17988077910663413799
15475509 35 17386306319606617315
1813 80 17385721374924776996
20028762 73 17263289930132997910
20510252 161 16971104065732242662
20600515 1 17690287002172808468
20642791 268 17702110166454401915
20739085 24 18121249557082901593
20905425 154 18341058449523477196
21421861 104 18336844008215907592
22182313 1 18187639168479145661
2297311 6 18052266094398483878
23366157 5 18114189661054697542
23419403 2 18043510768651215006
23557571 272 17910403792720672462
23559900 14 18334294249399104046
25147074 1 18130785698808761535
2748010 2 18336551504396625549
350125 39 18266467516181472821
352729 6 16968016636733905407
43471831 8 18265891539713146326
5104073 3 18341069458178999339
58807428 26 18268145538312755920
59755656 215 18408885152851092316
69474 34 18340484443918540827
7364860 26 18413110558603623438

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
8.46
4.4
1.19
2.37
0.19
-0.32
-3.22
-4.79
-5.54
-0.19
-0.28
0.53
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.92

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5510
  -OEChem-09031415243D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.4763   -3.4228    1.2925 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.4178    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -1.2537   -0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.1672    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -0.6266   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.1882   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.1594    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.1125    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.8967    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.2879    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.6766   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.9401   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.2169    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.7702   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.3472   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.9780    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.9202   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    2.1614   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.9531   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    1.4804    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    0.6998   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    3.0989    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.4889    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.4245    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.3009   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -2.7679   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.8401    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.2158   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.9443   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    4.0031   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.6541   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.9835   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.4464   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -2.9880   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.2955    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    0.9055   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    2.6888    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    3.1063    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    4.1342    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5510

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
63
134
115
129
85
53
166
77
125
179
70
15
100
141
32
177
58
117
88
40
155
146
163
156
48
44
123
172
159
107
33
102
45
133
23
93
50
152
2
160
175
103
167
178
68
36
25
170
97
165
130
80
79
43
136
66
69
189
20
174
73
49
173
83
108
67
162
112
116
22
28
4
151
9
39
168
124
104
56
78
92
47
148
184
182
12
113
98
135
111
106
46
31
52
185
127
132
154
87
183
150
30
38
10
89
3
19
14
142
164
86
176
21
60
59
147
105
157
121
71
84
153
5
186
37
75
76
95
18
57
161
16
64
81
188
119
94
90
74
72
122
110
13
171
139
29
11
187
126
114
128
17
34
131
99
120
145
181
149
7
109
82
91
26
27
96
137
54
42
138
35
144
8
41
62
158
143
55
169
101
140
61
6
65
118
180
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.59
17 -0.15
18 -0.15
19 0.3
2 -0.23
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
35 0.15
36 0.15
6 0.12
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 4 5 13 15 20 21 rings
6 4 5 7 8 11 12 rings
6 6 9 10 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000158600000001

> <PUBCHEM_MMFF94_ENERGY>
99.5289

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17613191509885196439
10498660 4 18335688442928078557
10646746 165 18409730673435448420
10670039 82 18118140280150075212
11640471 11 17023729144110111515
12156800 1 12040504162476280865
12173636 292 18058729079279724205
12403259 226 18198626734162077522
12788726 201 18339066151887250707
128993 33 17974856068585696189
13464514 151 18197787600673780482
13583140 156 14490480819772314364
14123250 116 18271525273790097513
14251764 38 18342451574107196352
14386348 128 18046918077897431565
14713325 29 18338813281134353146
15664445 248 16049778549266991085
17357779 13 18196362843656718735
18186145 218 18343585110296429748
18981168 100 17387420034158061343
19930381 70 17555158517203819481
20465049 17 17264421937736003317
20510252 161 18261390104454244907
20600515 1 17682426954044204363
21524375 3 18050286960414065095
21623110 236 17972888226229749972
22182937 141 18339934726759222225
22907989 373 18265061395428123308
22956985 138 15661423629265010634
23419403 2 17469867244775367499
23557571 272 18262809599688196802
23559900 14 18198627623779970390
238 59 17559932425230190292
23845131 108 18046924679942550897
2637199 183 17768258911979583441
350125 39 18044658598967356835
4028521 119 18336818723849087157
469060 322 17241060889263840617
6287921 2 18341345482199093764
6442390 28 18119549656155455051
7399639 24 18127132094404310090
81228 2 18042425641090731835

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
7.72
3.68
1.72
9.62
0.16
-0.15
2.07
-1.34
-4.5
0.96
-1.06
0.34
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.557

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5508
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
    0.7344   -2.4083    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    2.0461    0.4398 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.2006    1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.8380   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    0.0031   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -0.5045   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.8644   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.5290   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.0846   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.2037   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -1.8919    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.5089    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8576    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -1.2094   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.8231    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.5237    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -0.5435    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.8105    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.5347    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    1.6462   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.0041   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.2804   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -1.1147   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.8391    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -1.7113    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.9121    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.4304    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -2.2732   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.5861    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -1.1003   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    1.0752   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    2.5811    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    1.5059    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
17
5
16
13
2
8
9
18
15
6
12
14
10
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.57
11 0.26
12 0.09
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.91
19 0.14
2 -0.9
20 0.15
21 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
4 0.05
5 -0.33
6 -0.24
7 -0.15
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 18 anion
5 4 5 6 7 8 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000158400000001

> <PUBCHEM_MMFF94_ENERGY>
46.2921

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 8935001452123667792
10493431 412 18408605872465454499
106641 1 17895199952042093425
11132069 177 17894625972032420271
11370993 144 18336268938044274395
11405975 8 18409444791601266010
11796584 16 13623535654047078721
12236239 1 17203608194611468766
12251169 10 17967250918433624725
12390115 104 18338247084327846828
12403259 415 18114175286025783902
12633257 1 18260818302641389186
12670543 26 12031797933170337913
12892183 10 18263092041675484353
13140716 1 17823426074637228453
13544653 18 8790884116216043118
14178342 30 18113911489293277531
14251764 75 17610076916068616724
14341114 176 18409174293990998128
15163728 17 16342599257678601409
15209294 21 18411421679079391477
15239154 128 18272368650858829473
15295992 7 18200306744752747776
16752209 62 12535357770122704566
18186145 218 18411974754955669070
18222031 100 8430321251530154444
193927 3 12468638287773350928
19784866 170 18113621166203447311
19784866 240 11458427921006209369
20645476 183 16200142227204310357
20645477 56 18114173155700899310
20645477 70 18059853944500557630
21033648 29 18042386011359088677
21637258 2 13551480310608839553
22224240 67 18260548939973742987
22646028 1 11458425725871680596
22854114 59 18333729108964869317
23402539 116 16056875840830993156
23402655 69 18060415850612901548
23559900 14 16589707842526390195
25 1 18343012303345643326
2838139 119 17202760393985411353
2916195 48 17988069119334740472
474 4 18412541033049912544
5104073 3 18042120977405703011
5283173 99 11239731742110527610
542803 24 17917990585806876092
602551 16 16515695471569587450
633830 44 18272083890443134510
76465 3 8214145148768483784
8272917 22 17775011133065868726

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
11.03
1.87
1.11
2.63
0.37
0.12
-5.23
-3.29
0.25
-0.33
-1.15
-0.21
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.047

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5505
  -OEChem-09031415243D

 36 36  0     0  0  0  0  0  0999 V2000
    1.0779    2.1150    0.2777 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.7600   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    2.7605    1.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    1.2564   -1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    0.9669    0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.6602    0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.9538   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.5573   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.7163    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.5329    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -3.2150    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    1.2875   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.0874   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.0569    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -1.9453   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -1.3362   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -1.3057    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -3.2803   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.2890   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657   -1.1931   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.9074    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.0546   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -1.3706    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -1.5231    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.0187    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -3.5985   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -3.7412    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -3.4539    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.6973    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.3685   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.4205    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -1.8241   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.7703    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -3.8552    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -3.8746   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -3.1582   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5505

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
48
37
46
18
25
7
51
35
65
31
26
57
49
30
47
4
38
32
36
22
55
20
27
23
33
24
9
67
64
11
61
58
63
34
15
17
68
8
28
44
6
16
60
13
29
19
21
50
40
43
54
52
56
3
66
42
12
59
39
53
62
10
70
5
14
41
45
72
2
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.45
10 -0.01
12 0.87
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.14
2 -0.65
25 0.37
29 0.42
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.73
6 -0.79
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000158100000001

> <PUBCHEM_MMFF94_ENERGY>
8.8497

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18411136978555997707
12006461 19 18411136900945626633
12363563 72 18340769221724770702
12506688 2 18413390938447874649
12596599 1 18412551989870265875
12633257 1 18199481986741672875
12969540 37 18409727395779562494
13257819 37 17466810576670161588
13533116 47 18270683181918445459
13911882 115 18273210885814771498
14251705 54 18411982464042520783
14251731 5 18408611352954890347
14863182 85 17903645424971378781
15352361 1 18411418367301273879
15422964 175 18270392793987725324
15635459 17 18119534477514534811
18186145 218 11674872278186400549
20291156 8 18338237046472434806
20645477 70 18340473578283875605
21864079 5 9583513201084152443
221490 88 18410014363855959979
23379529 103 18196666094308271462
23503958 25 10159693655337321399
23559900 14 18408599292802546901
314173 41 18336267855707162995
5486654 36 18338252461574193403
5902787 121 18409728430755761585
6433294 58 18265617765502729171
7987 15 18267326329426353611
9709674 26 18411129264973731399

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
8.27
3.82
1.27
8.13
1.06
-0.04
8.02
0.55
-0.75
0.37
-0.54
-0.2
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.292

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5504
  -OEChem-09031415243D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.0967   -1.1026   -0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.1712   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.0866   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.8779    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.1391   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.6570    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    0.0603   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.2286   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.1800   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.1556    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.2530    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.0851    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.2971    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -1.2985    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.0660   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.6842   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.0311    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.0259    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.0225   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2003   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -2.0961   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    2.0648    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -2.2190    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -0.1420    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.82
10 -0.15
11 -0.15
12 -0.15
19 0.4
2 -0.7
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.44
4 0.37
5 0.2
6 0.25
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 3 cation
5 1 2 3 4 6 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000158000000001

> <PUBCHEM_MMFF94_ENERGY>
32.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 12895083936993644117
11471102 22 18408885144229307634
12251169 10 18411699902306799683
12382932 28 18412261722683828809
12696612 119 18410857689390534780
12932764 1 18413110562776992252
13296908 3 16298381383485458437
13705890 14 11314031266501255840
13764800 53 15267068094289151767
14144814 61 18412544305735656515
15775835 57 17203603813349214104
16945 1 18410568517932377236
18186145 218 12751246903837273605
200 152 18129362926187442215
20279233 1 17749095686716460007
20281407 28 17240762852476472214
20361792 2 15719395053099789975
20528008 55 18410849975903343767
20653085 51 10952059969737265887
20671657 53 12468631708189226214
20711985 344 15213843931617019279
22169311 14 18337675221947969369
22802520 49 11239726321871842446
230 275 15841559547941229548
25 1 11671516611252540332
305870 269 15410902812109626406
369184 2 18413107260421869061
81228 2 16299493990500500517

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.84
1.38
1.05
1.52
0.04
-0.14
0.24
2.39
-0.32
0.1
0.13
-0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.287

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5503
  -OEChem-09031415243D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.9088   -2.0427   -0.1408 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.5986   -1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -2.3221   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -3.0103    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.1246    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.7441    0.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.5898    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.9693   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    0.6171   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.1778    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5295    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.0989    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.0882    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.9357   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.5218   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.3751   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.2552    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.8603    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    1.5755   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9449    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    3.1436    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    2.1154    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.7601   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.4396   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.6553   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.1426    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    2.2783   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -1.3534   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.2168    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.9218    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    1.5091    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.8029   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -1.6766    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.0429    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8660    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1759   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.9521    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    2.2820   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    1.1570    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    3.0273    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    3.9167    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    3.4866   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5503

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
10
32
18
58
60
19
15
56
27
59
62
52
22
39
25
36
4
37
46
24
9
13
44
48
11
7
50
40
51
61
41
2
63
49
3
55
31
54
43
34
42
21
29
30
16
26
57
14
6
38
23
8
17
45
5
20
53
28
35
33
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
12 0.27
13 0.27
14 0.87
15 -0.01
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.14
3 -0.65
34 0.37
35 0.42
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.55
6 -0.42
7 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 15 16 17 18 19 20 rings
7 5 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000157F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.019

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 9223221932407050504
11370993 144 18334294228008780262
11405975 8 18408878551734395090
11595378 159 16370996387322794180
12107183 9 18118957001981764226
12390115 104 18340216202337169993
12596602 18 15574722412534076144
12633257 1 18262502711674403826
13073987 5 18262233439116727058
13103583 49 12829783851816837413
13544653 18 8934993793695766835
13911882 115 11963383025756758808
13944108 23 17547851850511362057
13994607 96 18059859463380317785
14123255 352 18410575059109767365
1420 369 8934995996919271584
14251764 75 18197223538419496689
14848178 5 9655578491682453616
15239154 128 18335137635411334772
17349148 13 11600006574522144470
17834072 32 18410854330763090829
17844677 252 18264777721712850594
17959699 21 18410014351487983936
20621476 91 11314605280232818884
20645477 56 18408326570821466343
21033648 29 18410568487667653160
22182937 141 18411136957080914561
23227448 37 18410011069837414621
23402655 69 18412544340892025296
23403322 49 9799683801560083257
23559900 14 18201158742148630606
25122255 55 8574446343553266520
27216 239 18334296466240447801
2838139 119 18340198592781612181
339767 52 9511463277683884728
5104073 3 18114174268398142346
543358 83 18410573968884471514
57724786 102 18194684757052953481
59682541 52 16199589039659311997
633830 44 18261386772071338858
7808743 9 18408885144081965353
7970288 3 9366474016935864597
90127 26 18335710472321624898

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
13.12
3.01
1.15
9.91
0.17
-0.15
8.66
0.23
-2.81
-0.05
-0.45
-0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.597

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5501
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
    3.9038   -0.0430    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.3556   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.5146    0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -1.6432    0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.0540    0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -2.5000   -0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.1998    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.6845   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -0.3333    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    1.5637    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.1967   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.0383    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -2.0240   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    1.1598   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.3669   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.5338    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3617   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.2848    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -0.8683   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    3.0940    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880   -2.7708   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    1.5312   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2425    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.6187    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    0.1229   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.4482   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.0715   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -0.1421    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638   -1.4453   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
47
24
46
20
5
49
6
9
38
51
28
8
26
32
48
12
30
23
22
36
19
1
50
45
37
52
10
3
11
18
33
31
41
34
4
7
17
27
15
13
44
42
14
21
25
16
35
29
43
53
40
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 0.28
16 0.78
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.4
24 0.37
3 -0.52
4 -0.31
5 -0.41
6 -0.31
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 5 donor
1 6 acceptor
3 3 4 9 cation
6 4 6 7 8 9 13 rings
6 7 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000157D00000002

> <PUBCHEM_MMFF94_ENERGY>
49.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.159

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18340769247805810803
11315181 36 17560805438011062728
11578080 2 12103273842502784715
12236239 1 17894629253719646088
15042514 8 18194124234178768507
15183329 4 18335422319008398406
16945 1 18269816736474533747
17870717 6 18059308607843584982
18186145 218 17917985088211937929
19489759 90 18059856143265005432
19784866 170 11169908373048563680
200 152 15123511402105906306
20325693 3 18411702097319885647
20645476 183 18259980492056247555
20645477 56 18411419505345976345
20645477 70 16558753421261884492
20871999 31 18413670231507436816
21637258 2 14835826448805451629
23175994 123 16988565727177455112
23366157 5 17900257503408521883
23402539 116 18343298154419541492
23402655 69 18187368744611354308
23559900 14 18202277040052614808
26918003 58 12751233714061415965
3004659 81 18336549305832409382
4214541 1 18411702097499435068
5283173 99 18273211985305488968
559249 180 18410009902097323226
58051976 100 18335137617872853870
9709674 26 18127684053203832160

> <PUBCHEM_SHAPE_MULTIPOLES>
318.19
10.61
1.98
0.84
16.95
0.7
-0.02
-2.03
2.92
-2.16
0.1
0.18
-0.07
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.382

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5479
  -OEChem-09031415243D

 29 29  0     0  0  0  0  0  0999 V2000
    2.7258   -0.0270    0.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    1.2555    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.2540    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    2.6815   -0.2685 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.2192    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.5096    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.5580   -0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.8406    0.0412 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.2079   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.3160    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.0740   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.7098   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.4731   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.2349   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1995   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -2.9970    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.1024   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.6570   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.1965    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.4926    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.8431   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.9291   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.2950   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.1462   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -0.6117   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.2189   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.0479   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.1558    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.8267   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
15
14
12
6
9
3
5
13
8
4
2
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.09
10 0.26
11 0.11
12 0.01
13 -0.07
15 0.08
16 0.18
2 -0.65
26 0.15
3 -0.65
4 -0.52
5 -0.52
6 0.05
7 -0.57
8 0.96
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 6 7 12 cation
5 6 7 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000156700000001

> <PUBCHEM_MMFF94_ENERGY>
21.1633

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18337663135931091085
12186901 62 18342182141490166180
12500047 106 18410855426200998774
12932764 1 18412267241991149954
15669948 3 18409725175218329286
15775835 57 18115030684360330556
16752209 62 18338504270884852963
16945 1 18337105760876985211
18186145 218 18060136531256164506
20300324 65 18409735083929174124
20510252 161 18342455937271060529
20645476 183 18187651284011843671
20645477 56 18411707555996738324
20645477 70 16845302609927963166
20871999 31 18341896285573155381
21061003 4 16988850517868827139
21501502 16 18263640680460550978
21524375 3 17974283227649574809
22094290 60 18411990186625411966
23402539 116 18341325665224875079
23557571 272 18273214227151491816
23559900 14 18341889727838433320
23598291 2 17895749587512656946
23598294 1 18409166593198812027
2748010 2 17907566279362496355
559249 180 18265614287122414862
573450 72 18334285445291257642
6049 1 17988362663005847104
8030462 33 18259703415215471978
81228 2 18411140272663830873

> <PUBCHEM_SHAPE_MULTIPOLES>
294.7
7.71
2.51
0.92
8.72
0.13
-0.03
0.46
-2.19
-2.85
0.25
0.74
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.618

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5472
  -OEChem-09031415243D

 31 33  0     1  0  0  0  0  0999 V2000
    2.5841    2.1404    1.4284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -0.1043    0.7230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.9523   -0.3883 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3329    1.9263   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.4419   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.8277   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.6567   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    0.3944    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1946   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2762   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.9074    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7518    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6320    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.9434   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -0.2457    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -1.8209   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.4720    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.7619   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.9505   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -1.1525   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6823   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    2.3699   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2993    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.2405   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.0654   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -2.8729    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.5266    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.2270   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.0112    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -2.7742   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -2.1549    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
7
11
17
5
12
6
14
9
10
8
16
19
20
13
4
15
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.14
11 -0.15
12 -0.11
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.08
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
4 0.27
5 0.45
6 0.18
7 -0.18
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
5 2 7 8 11 12 rings
6 10 13 14 15 16 17 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000156000000002

> <PUBCHEM_MMFF94_ENERGY>
40.9949

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18271804687129401208
10618630 7 18259707817324744319
1100329 8 16252230113048966585
11132069 177 18410014329981407735
11543360 7 12252189610129898619
11552529 35 17702663405497459079
11640471 11 13973956602034835148
12251169 10 18131347527163275454
12346177 29 18187918444263451221
12500047 106 18045210549034597501
12507560 40 18343298150193015784
12553582 1 18192440890160207503
12633257 1 18130794446970867219
12670546 177 10881404257372376497
12892183 10 18129667533731265489
13296908 3 18260827107192535317
13533116 47 18343865524390071931
13675066 3 18408042935723794417
14178342 30 18115579336446400576
14223421 5 18412821417126068040
14252887 29 18261959664277529465
14289901 80 17561079237227126459
14866123 147 16471789425505214110
15239191 94 17822013094531339890
15653759 3 18411135805729011648
15885798 251 18187370947776446837
16752209 62 17313653881008194125
17804303 29 18339367357342215724
1813 80 17312827090997495727
18186145 218 9150910359788754407
19049666 15 18055633910865642980
19141452 34 18412830196682909703
19784866 240 15719661087653111120
20281475 54 18261398848880682204
20291156 8 18113059345889630815
20361792 2 16587744222264675340
20442098 301 18411136965180537518
20559304 39 18262808500113109988
20681677 76 18271230694815334725
21065199 12 18342454850391211448
21501925 9 18335419114276830975
22646028 28 17894631460968891371
23402655 69 10665227042731198890
23559900 14 18409169908871639172
31174 14 18201154446679772040
42 15 18410014325269754587
474 4 13830127304030253362
49207404 50 18201431527936353712
4990 188 7925640998389679827
5104073 3 18411420596272860529
5374978 207 18413110588979338537
6049 1 18341612590320002692
7364860 26 18263652925417963804
8988823 20 17916861447832276361
90316 7 18261117361663180429
9709674 26 18342736273896990327

> <PUBCHEM_SHAPE_MULTIPOLES>
350.59
8.65
2.3
1.17
2.03
0.25
-0.08
-3.23
-2.92
-0.06
-0.13
-0.65
0.25
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.194

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5468
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
    0.7680   -0.6815    1.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    1.4818    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4757    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.9068   -0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.1747    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1108   -0.5063    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.0210   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.7121   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.2422    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.0175   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -1.2977    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.1743    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.2470    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    1.0762   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.5621    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    2.0841   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.4459    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    1.7690    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.0627    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.6496   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -2.2320    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.2966   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -1.0219    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.2159   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.3666   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.5847    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.1143   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954    0.2009    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    2.5537    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    2.3430    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
8
25
11
10
12
24
7
3
20
19
5
18
4
13
15
23
2
6
16
14
17
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 0.57
12 0.66
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.57
5 0.24
6 -0.14
7 -0.05
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 2 4 12 anion
5 1 6 7 8 10 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000155C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9938

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338799988442888333
10646746 165 18336268963682092406
11046707 91 8214142966967165533
11405975 8 18335135397723279138
12107183 9 17974840679928865306
12173636 292 18338792420172423278
12236239 1 17458348516012357379
122479 349 18412826880329697911
12507560 40 18410577301309633606
12596602 18 17167863097014472953
12670546 56 18260539017945349682
12788726 201 17027996559302542114
12892183 10 18040437685143819203
12969540 114 16702013214702425184
13103583 49 13262971633308638437
13533116 47 17386563553523905107
13675066 3 17458064850190914507
13965767 371 17319301904779202781
14123255 352 18411978036036499893
14251764 38 18128540366382387168
14252887 29 15068617163356011082
14289901 80 18262799708779246226
14341114 176 18334580131228557504
14576447 43 10807941466242147412
14739800 52 18268127890740868112
14957384 54 18042108882799298645
15188451 53 16298675005220539547
15196674 1 18410573972398775409
15209294 21 18040994055317807258
17834072 32 18411982429804075785
1813 80 16009317483437463086
18186145 218 17986969448592662143
18222031 100 14851608777795385658
19862831 5 13686293578214965731
20281475 54 8430311355298023559
20374829 77 9007055751721180373
20645477 56 18410017611072801351
20645477 70 16916798340143674294
20715895 44 17975690598397156933
21315764 268 18261386720057120733
21503847 285 18113902654608456716
21652331 79 18408039619503107305
231179 274 18060140955320431326
23227448 37 18340486776391497429
23402539 116 18341041952680927375
23557571 272 18199478820881361703
23559900 14 18129103321021276358
2838139 119 18272642485395065432
3472631 163 18340485539952950461
351380 180 18409165493650422865
3545911 37 18412266147027625320
38570 142 17170143514912676788
465052 167 11891344131489148057
474 4 17604435214162127316
5104073 3 18335140881889750675
633830 44 18411413982055139038
76465 3 11747227895736651505

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
10.67
2.08
0.99
1.44
0.41
-0.18
5.18
1.82
-0.3
-0.06
0.46
-0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.255

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5467
  -OEChem-09031415243D

 46 46  0     0  0  0  0  0  0999 V2000
    4.1945    1.8223   -0.4124 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.0712    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.4151    1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.4913   -1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.9247   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.5397   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.5867    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2688   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.8662    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.9805    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -0.0660   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    2.2798    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.5642   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -0.6788    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -0.5488    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.3773   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.4782    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.9317    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.8780   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -2.0325   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    2.1720    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -3.6014   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.6590   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.8070   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.4795    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.9575    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    2.4368    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    2.4941   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    0.0522   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.3919   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.2288   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589    3.3360    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    1.6866    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    2.1136   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -2.0245   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -2.0397   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.8119   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.4613    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -0.9806   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -3.0070   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.3275    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    2.3426    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    3.0707    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -2.8671   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -4.4789   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -3.9107   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5467

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
139
101
123
42
15
141
129
39
21
70
96
72
162
90
147
159
116
107
79
118
27
68
80
52
144
105
132
153
71
156
77
29
25
28
148
12
64
109
51
136
95
108
30
66
38
74
127
97
26
33
93
44
20
58
126
106
83
146
78
113
155
131
47
152
165
120
1
160
98
119
59
163
56
91
8
46
89
124
16
14
122
112
143
43
94
22
121
150
142
88
31
138
82
125
85
19
117
67
50
161
35
134
111
86
65
140
104
57
7
75
151
137
114
23
4
2
128
99
81
41
130
17
102
154
11
87
166
103
37
157
34
10
18
145
110
69
62
61
3
158
5
13
100
133
76
92
63
135
49
45
84
9
40
54
55
73
36
149
48
115
53
24
164
32
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 0.27
11 0.27
14 0.09
15 0.54
16 -0.01
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.11
22 0.28
3 -0.57
31 0.37
38 0.15
39 0.15
4 -0.65
40 0.15
5 -0.65
6 -0.81
7 -0.73
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000155B00000006

> <PUBCHEM_MMFF94_ENERGY>
50.748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17543914507977931762
10595046 47 18413103949345033661
10616163 171 18201149967662229535
10693767 8 18058176016821638862
12107183 9 17262442795842334377
12403260 363 18263639581033150586
12616971 3 18262513676979040219
12730499 353 18335151851436677747
12788726 201 17202489901355855049
13167823 11 18343015554746753791
13631057 29 18199179767442389031
13836976 161 18271242712218381030
13955234 65 18191305983401172307
14251757 5 17915172645127716783
14251758 9 9150908169508206491
14528608 73 18411699889580322453
15250474 111 18271228440743825967
173720 79 18115851053415826586
17834072 33 18341892974701879277
17844677 252 18266466412775784881
17980427 23 17241618384260714479
18681886 176 18271517603427042882
20645477 70 18339081475803217455
21054139 6 18342728628961133631
21709351 56 18337665296331581895
22182313 1 18191894368356680890
23402655 69 18412544293088157387
23559900 14 18127684942230868715
239999 70 18129383709017657998
2838139 119 18334012826157562796
3004659 81 18129378207238229031
3060560 45 18339366262669289998
335352 9 18408608068148434326
4280585 95 17266108601273928286
43658 37 18411980303979490960
474 4 18334296482850942256
495365 180 18411697665045524776
5104073 3 18260830376095171563
6327066 14 18190181385497394964
633830 44 18261391097092603163
67856867 119 18338507547892165594
8272917 22 18268151967841946103

> <PUBCHEM_SHAPE_MULTIPOLES>
423.16
13.74
3.52
1.06
15.58
1.54
0.01
-9.98
-2.96
-1.85
-0.24
-0.17
-0.06
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.967

> <PUBCHEM_SHAPE_VOLUME>
253.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5430
  -OEChem-09031415243D

 21 23  0     0  0  0  0  0  0999 V2000
    4.4521   -0.7710    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    1.0932   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.1290   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    1.1666   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.7016   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.6895   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.0352   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.0181   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.4228    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -1.4210   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.6788    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -0.7179    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -1.1728    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.8915    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.0476   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    2.5067    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -2.5063   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    1.1983    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -1.2685    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -2.2040    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.6666    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5430

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.11
14 0.23
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
3 -0.57
4 -0.57
5 -0.15
6 0.23
7 0.19
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 4 acceptor
3 2 3 7 cation
5 1 4 8 13 14 rings
5 2 3 5 6 7 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000153600000001

> <PUBCHEM_MMFF94_ENERGY>
17.1556

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187359922453278765
10608611 8 18411978065969538512
10616163 171 18412265077085734526
11132069 177 18409725162206625577
11471102 20 18411697686509811460
12032990 46 18410298020691764219
12932764 1 17385714768995894188
13296908 3 18411419518330981470
14144814 61 18409729551715787250
14325111 11 18410575076083726304
15196674 1 18410573989483374180
15219456 202 18130231462483835430
15442244 35 18194401083200693306
15536298 74 18413107264753753040
18186145 218 17894907425676627998
18522853 276 18343299267127112576
19422 9 18408325492620904338
1986462 14 18408887321440142583
200 152 17917989477404678815
20279233 1 18060706073910700966
20510252 161 18271810094751878441
20528008 55 18412541024364831057
20645477 56 18189335680576987013
20645477 70 18343302526944363662
21267235 1 18410020930834711610
22485316 2 18412823594695527630
2255824 54 17894915135739036274
23402539 116 18272925017075571413
23402655 69 18412544293167434780
23463225 33 18409166588998913198
23559900 14 18341891858158081850
3545911 37 18411420609447807996
42 15 18334576824098503706
4214541 1 18410855430111045376
474 4 17241616207213702052
4990 188 18201729427210902262
5104073 3 18410855468823598920
69090 78 18342735221608988023
77779 3 18410576184454294534
9709674 26 18411706490977179062

> <PUBCHEM_SHAPE_MULTIPOLES>
277.02
8.57
1.48
0.61
3.39
0.01
0
-0.16
0
-0.28
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.24

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5429
  -OEChem-09031415243D

 21 22  0     0  0  0  0  0  0999 V2000
    1.0169    2.5593    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.7239    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -0.2897   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.7738   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.6022   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.0534    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.8897    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.5172   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.4546   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.3089    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    2.5297    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.5526    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.5534   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -1.7011   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.0747   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.0741    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2394   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5429

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.04
12 0.3
13 0.26
14 0.15
15 0.37
2 -0.57
3 0.05
4 -0.42
5 -0.49
6 -0.57
7 -0.24
8 0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 3 6 11 cation
5 3 6 7 8 11 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000153500000001

> <PUBCHEM_MMFF94_ENERGY>
21.7734

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575050308634791
11132069 177 18410849967329317976
11206711 2 18336828713842816991
12382932 28 18411417284837198562
12423570 1 10933641856949270793
12524768 44 18198628735142129103
16945 1 18410855438732615493
193761 8 17978510063425417733
20588541 1 18410294670553846381
21040471 1 16609134911866691874
21501502 16 18265054819764530141
22802520 49 18057906653140570670
2334 1 18050287269250829261
23402655 69 18268977731851385845
23463225 33 18335134263809337906
23552423 10 18263644133418863773
23559900 14 18342748438378613308
241688 4 17906172854131781081
2748010 2 18194116554228058445
5084963 1 17986679383301531922
528886 8 18411414012151188178
53812653 166 18342452664448088544
63268167 104 18411139095663443561
66348 1 18411698755481894930

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
3.94
2.41
0.57
0.13
0.19
0
-0.13
0
0.01
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.074

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5426
  -OEChem-09031415243D

 29 31  0     1  0  0  0  0  0999 V2000
   -1.3627   -0.0566   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.5651   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.9761    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.5033    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.3778    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.2925   -0.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.6544    0.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9692    0.0997    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.3851    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.0514   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.3548    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.8932    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.6439    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.7154    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.1933    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    1.1348   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -1.6556    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.2004    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -1.1813    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.7390    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    0.5551    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.9831    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.4639    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.0552    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -0.6702   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    2.1966   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -2.7177    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.5416   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -1.8857    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
6
5
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.57
11 0.54
12 0.54
13 0.09
14 0.09
15 0.57
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 11 12 13 14 rings
6 13 14 16 17 18 19 rings
6 6 7 8 9 10 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000153200000001

> <PUBCHEM_MMFF94_ENERGY>
46.1967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408042922712382880
12236239 1 17918276454529836369
13140716 1 18193271030408914688
13581323 91 16558751204478439297
13862211 1 18337108969782389114
13965767 371 16768770995138229073
14386348 63 17530969085588705867
15309172 13 18409169913129708962
15375462 189 18131627872589928640
15375462 478 18059580169914690713
15848702 151 18130514024124240566
16945 1 18409164407751567288
17844478 74 17821447941438940004
1813 80 18271259218194158420
18175812 5 17531252798280248787
18186145 218 18413386532059322934
18785283 64 17898857009004528396
19422 9 17988925552439394287
200 152 18341891892327760401
20279233 1 17458348537007009834
20344682 1 17530682108764371711
20645477 70 18334293128719042882
21267235 1 18411989031485210350
22094290 60 16226047764694693101
23175994 123 18114187414565424292
23402539 116 18271522014252375808
23557571 272 16732979795472436108
23559900 14 16153704276633714122
2748010 2 18192704554213451068
3286 77 18333453161922382821
465052 167 18342746251591490847
474 4 17914041256089113392
5104073 3 18412266095008048769
77492 1 17846498140576878393

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
8.82
1.59
1.12
2.15
0.28
0.26
-1.49
-0.71
-1.36
-0.07
1.15
0
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.302

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5424
  -OEChem-09031415243D

 16 16  0     0  0  0  0  0  0999 V2000
    2.4878    1.3129   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.4765   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.4754   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3121   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    2.6605    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -2.6606    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    0.6185   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -0.7189   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.7186   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.6174   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.4340    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.4343    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    2.2626   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.8677   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.8663   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -2.2618   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.09
11 0.54
12 0.54
13 0.45
14 0.45
15 0.45
16 0.45
2 -0.53
3 -0.53
4 -0.53
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0000153000000001

> <PUBCHEM_MMFF94_ENERGY>
19.9963

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17533767471277200693
16945 1 18122626316632064004
18185500 45 18267020544559616439
193761 8 18194402431398313991
21040471 1 18410574028291158080
2334 1 18410855481602998279
23552423 10 18333454222615774630
241688 4 18410856516695398202
2748010 2 18410855451538227327
5084963 1 18202563973088785019
528886 8 18339074878601224881
66348 1 18338516335278948386

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.85
2.66
0.56
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.572

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5419
  -OEChem-09031415243D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.8622    0.2422   -0.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.5008    1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4780   -0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5201   -2.0074   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.4999    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.1293   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -2.0696    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -0.6108    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.1116   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4740   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    0.7903    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0073    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.0010    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3362    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.2228   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.4415   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -2.3793   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -3.5928    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.1093    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.6600   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -2.2902    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.0321   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.0843    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    1.7315   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.0638   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.0702    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    0.4663    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -0.5650    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    3.1127   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    1.7989    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.82
10 -0.15
11 0.37
12 0.25
13 -0.15
14 -0.15
15 -0.15
2 -0.7
23 0.4
26 0.15
29 0.15
3 0.2
30 0.15
31 0.15
6 -0.14
7 0.14
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
3 1 2 9 cation
5 1 2 9 11 12 rings
6 3 4 5 6 7 8 rings
6 6 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000152B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.034

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334574599025778572
10465860 228 18199196087616344393
108231 29 15596395255891365684
10980938 120 18334853900954811252
11471102 22 18114181882689433200
11578080 2 11531037568328607807
11640471 11 17988363676518057969
12202030 40 14130153215571648176
12423570 1 14670837714664255942
12491281 212 18202004382121224160
13140716 1 18335411431049830522
13172582 1 18334849524488547238
13764800 53 18057052508356186059
14617773 55 18051964015972439590
14787075 74 18056196028091345771
14817 1 11182670619197331551
15309172 13 18334294283690354812
15502708 68 18335980882982422362
15775835 57 18273495680183867513
15906896 17 18126847333187066807
16945 1 18261674779081006734
17357990 137 17916876707218037555
18186145 218 18271812297864288309
19049666 15 17243286124520228949
19837323 101 17345768510699640919
20510252 161 17690841580950119682
21524375 3 18343585174130173549
23184049 59 18336259064004027632
23419403 2 14494643411744472019
2748010 2 18335431208894550750
276578 36 18341338833293683536
305870 269 18411704244545291609
430814 3 18342174479273901546
4340502 62 18335994112531480571
474 4 18411705370127540153
528862 383 18335413530650709954
63268167 104 18410845551807415044
6333272 397 18411141372148980721
7364860 26 18057610867010887767
77492 1 18059845143558192527
81228 2 17689164825438387658
8272917 22 18337675187952286157

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.12
2.35
1.09
2.43
1.13
0.06
-2.96
1.13
-1.06
0.02
0.38
-0.05
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.579

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5411
  -OEChem-09031415243D

 43 43  0     0  0  0  0  0  0999 V2000
    2.6684   -0.0653    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.2942    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.7635   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.5659    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    0.7101   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.1045   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -0.1691   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.3064   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.8682    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.4103    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    0.6711    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6208    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    1.2084   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -1.0713    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.7488    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.5309    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.1000    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.7984    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -0.2744   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037    1.3862    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    1.3483   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.7446    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -0.7496   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937   -0.8098   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168   -0.8280    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    1.7663   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4838    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    1.4550   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.9801    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.0413   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    1.2974    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    0.0244    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    1.3231   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    2.2797   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.8153    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.4936    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -2.6020    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4183    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    2.3918   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    1.5705    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.2994   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -0.3720   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    0.1358   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5411

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
112
158
193
124
132
206
170
122
101
82
217
35
86
85
167
189
185
123
224
140
169
210
83
207
74
209
165
142
143
73
229
69
17
150
18
216
164
199
107
37
186
192
121
92
191
71
41
28
146
130
213
24
114
32
190
220
171
162
211
187
103
221
155
67
12
152
62
178
84
182
181
113
135
219
177
110
57
139
173
6
208
48
166
163
96
89
43
126
93
144
226
22
38
81
50
161
108
40
55
39
34
156
102
70
205
174
109
120
100
63
131
223
197
184
148
77
198
203
15
88
25
98
56
136
172
79
99
129
31
153
145
115
201
13
222
16
128
47
195
116
5
76
159
196
44
53
176
157
218
30
54
94
228
175
4
14
97
45
95
133
80
160
180
212
225
134
72
20
141
183
33
64
19
21
61
46
23
111
58
10
51
3
104
68
202
230
27
66
36
52
87
149
179
200
204
9
154
137
168
188
227
194
151
75
7
65
118
11
8
138
147
29
60
106
26
105
125
42
78
127
117
215
59
2
90
49
214
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.28
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.27
19 0.27
2 -0.57
26 0.4
3 -0.87
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
6 0.37
8 0.1
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000152300000001

> <PUBCHEM_MMFF94_ENERGY>
48.5585

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822009830730702400
10354089 29 17458344148404962284
106641 1 17821731658858012625
10968037 39 18411980261546678655
11315181 36 18272934921940107929
11638347 137 16371000785485168264
13073987 5 16950835896056178601
13288520 33 9511466627884586410
13533116 47 18272366417734610410
13885169 127 9367356929209782683
14123256 10 18412544305957371493
14251752 14 13183026198159768203
14251764 18 18259701203629015883
14251764 46 18411418410102708104
15048467 5 18411135844225494265
15690457 1 11314310563972141905
17834076 25 18342175565853037741
20281389 69 18186515497654982876
21095086 128 16702301248347281351
21150785 3 17060621105407701821
21267235 1 18339080368018361122
221357 26 17704073984885493080
22224240 67 17967812764512067627
23035841 295 15052012364512514181
23402539 116 18342452690850830150
23521765 1 18342175566333111605
23559900 14 18201430445436108520
246663 6 12247679387937426533
28498 318 9871754585389764857
33532 11 9655582902445314996
335352 9 18410575114775563508
33684 2 18410855451538240201
34797466 226 17846503625714404396
3545911 37 18408886230808651534
4325135 7 18410293605813491925
4340502 62 16732983111314042595
4463277 17 18412262822775744109
5486654 2 18412826893156583971
5758199 1 18410857651199851531
59682541 35 18113903792853879393
8209 1 18413671309496735861

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
21.83
1.54
0.66
10.75
0.34
-0.05
-8.94
-1.24
-1.41
0.1
-0.32
0.01
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.995

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5403
  -OEChem-09031415243D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.4641    0.4115   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -2.6942    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.8786    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.5497   -0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.0718    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    0.1342    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.7843   -0.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1398    0.3874   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -1.5942    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.3555    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.3614   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.3297    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.9847   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.3747    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.9397    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.4124    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.5655   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.4109    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.9480   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.8766   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    0.1035   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -0.0624    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.4762   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -2.0147    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -1.9129   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -2.0786    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.4419    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.0782    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.1272    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.3845   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.7449   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.6513   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.7164    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -2.7821    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.4329    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
4
3
9
5
14
7
6
12
13
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.36
2 -0.53
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000151B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14117527493511544723
11132069 177 18113616811238516867
11543360 7 7997675481477730273
12107183 9 17695918730626204251
12251169 10 18342737416321211687
12363563 72 16443068326392981465
12390115 104 17909556400094648128
12507560 40 18336542725061459701
12633257 1 18200602375926114307
12670546 56 18202565047168128345
12707595 3 15936419965436282461
12892183 10 18342462555894921241
13296908 3 17967250871305061431
13533116 47 18272369742244785507
13583140 156 18201432644875874241
13675066 3 18040442088054743273
14115302 16 13479134600868139232
14252887 29 18113340803591604936
14289901 80 18410576201571146289
14386348 63 17603589612352784603
15375358 24 17821725052929181937
15501101 241 18333171669612822412
1813 80 16805046207331397853
18915474 69 12468646057474587001
19107657 162 17603876610773391643
19141452 34 18187365433265506415
200 152 18130499817179176671
20279233 1 18041000652661841579
20432913 95 18334017189896686995
20645477 70 18337103475996874191
21065198 48 18131073723172163961
21065199 12 18409732854893888529
21673915 165 18265612259212172395
22485316 2 18408321094896146635
22854114 59 18411418448757608785
23048698 100 18060139829748856137
23402539 116 17095794512102200625
23557571 272 17240475858625152892
23559900 14 18409446968558392824
26918003 58 18409444782694417473
276578 36 15626226801411778078
31174 14 18337383856014971366
33824 294 18335136492597002610
458136 41 18409730699200003540
474 4 18057878246216611376
5104073 3 18410296895943148507
581208 293 18187367657309278118
5902787 121 15936701461745495601
81228 2 16951407611695337165
9709674 26 18260554458685309219
9882013 296 17918275372245602389

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.38
1.76
1.2
6.14
0.89
-0.15
-0.08
2.79
-1.94
0.17
0.68
-0.29
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.025

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5401
  -OEChem-09031415243D

 53 56  0     1  0  0  0  0  0999 V2000
    6.9266   -0.2146   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    1.2461    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -2.5126   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278   -0.0225   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    0.3868    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.6017    0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4296    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.9714    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    3.3392    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260   -0.7375   -0.6550 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8539   -0.6314   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    1.4553    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.7120    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.7933    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -1.8914    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.3896    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -1.5467    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.8941   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.7198    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -0.3233    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.9289    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    2.0417    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -1.4605   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    1.0277   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -1.3705   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.1252   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -3.0708    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    0.0412   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.0659   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -1.6142   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.3706   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.3496    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.1064    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.4479   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -1.0723    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    2.5766    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    2.1935   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -2.8275   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -2.0190    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -0.8250    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -2.4127    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555   -0.1816   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968   -1.6422   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -2.4443   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    1.9871   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    4.1078    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    3.4999   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -2.3631    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -3.3488    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -3.9712    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    0.9262   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5176    0.1146   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142   -0.8636   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5401

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
111
57
88
110
90
28
102
98
76
32
33
61
86
79
26
109
106
73
66
67
55
69
5
70
47
89
14
104
53
96
30
100
103
101
34
65
39
36
21
92
75
43
20
31
82
62
95
72
44
29
91
24
19
107
37
56
85
59
10
71
7
1
78
77
41
51
68
8
74
40
87
45
93
46
64
108
4
99
9
23
81
112
97
54
58
11
6
15
52
60
25
3
113
105
35
13
38
22
83
84
94
63
12
42
18
16
50
48
17
80
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.34
11 0.3
12 0.3
13 0.37
14 0.37
16 0.57
18 0.28
19 0.72
2 -0.57
20 0.31
22 0.41
23 -0.15
24 -0.15
25 0.08
26 0.08
27 0.28
28 0.28
3 -0.36
4 -0.36
44 0.15
45 0.15
46 0.4
47 0.4
5 -0.66
6 -0.84
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 donor
4 6 7 8 19 cation
5 1 10 15 17 18 rings
6 20 21 23 24 25 26 rings
6 5 6 11 12 13 14 rings
6 7 8 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000151900000002

> <PUBCHEM_MMFF94_ENERGY>
111.5355

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.793

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10735871785801985566
10299344 5 18260832579461035150
10319926 262 18271232842462377224
10411042 1 18266180720578773099
10595046 47 18334299756343788284
106641 1 11599998878204539909
11135926 11 18335698317923236879
11315181 36 18334018293745570697
11524674 6 16630525141722930855
11578080 2 17025136437938107951
11646440 116 16702301239931510930
117089 54 18044948006886359323
11719270 70 18059855043875204174
11963148 33 18411695474824454102
11991303 11 14707500217207314930
12166972 35 17894916256293250836
12236239 1 18040437672601542172
12616971 3 16845565444340829420
12643181 29 18408882941286072695
12741549 16 16630522930511177361
12760667 363 18202562882805245721
13288520 33 18411700985113435413
13673619 4 18130790078820510416
13685833 64 18272652342544826792
13782708 43 18060415841543152710
14251764 18 18273216392015313008
14556957 393 15864644864287713782
14849402 71 12462984668325789770
14931854 50 17822280332404134307
15183329 4 18409730634438124546
15352257 5 18411982451368609022
16087824 20 18337389315805745301
17844677 252 18413394228936662136
18681886 176 18408601496263071208
18927931 339 18411420622723022255
21130935 74 18272652359450785978
21150785 3 17821452365998858542
21267235 1 18409171039138802961
21315759 40 17894632522659224214
21623969 137 17274826831391968158
22224240 67 15913324693693529990
2297311 6 18411703192552714665
23035841 295 18411138021736892704
23081809 10 17822580417668693260
23522609 53 18122660273145757544
23559900 14 18339354288274205425
3004659 81 18187079580899508577
335352 9 18412261739863646295
4073 2 18260552263682610626
4107672 100 17748820796736991429
4325135 7 18334579023301094678
4340502 62 14189574122962358428
439807 62 18409167684548045498
44802255 64 16733252484175712719
465052 167 18202567276888930318
5104073 3 18130785646999856344
5758199 1 10881400919829469861
59755656 215 18410291389251963231
6081469 158 18259979349726549813
6138700 20 18410292519424389371
636775 8 18337966657471375958
6700243 42 17982482350625802780
9996256 80 18410575050841378314
999808 66 18188219792202170323

> <PUBCHEM_SHAPE_MULTIPOLES>
527.84
23.08
2.59
0.86
18.53
0
0.08
12.33
3.38
-3.11
-0.64
-0.01
0.16
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.856

> <PUBCHEM_SHAPE_VOLUME>
290.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5387
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
   -2.5477   -3.5483   -0.8973 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.1223   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.2596    2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.4258   -0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.1101    1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.0397   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.6588    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -0.5286    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.4664   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.1501    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.8458   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.0187   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.1369   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.7039    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.2051   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.1990   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.5005    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    1.5109    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.2532   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.7144    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    2.1885   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.7474    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    2.8181    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -2.3604   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    3.4632   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    3.7851   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -1.3662    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.0268    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    2.0811    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    2.1352   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -1.7662   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.8169    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    1.6533    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    0.3596   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.5758    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.6840   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    0.0725    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -1.2655    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -1.3820    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.9697   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    1.1287    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -3.2331    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    3.0901    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.3906   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.9406   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.9047   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    4.1986   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    4.7770   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5387

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
13
10
14
15
9
2
5
11
8
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.27
11 0.27
12 0.33
13 0.57
14 0.27
15 0.06
16 0.12
17 -0.09
18 0.12
19 -0.14
2 -0.57
20 0.72
21 -0.15
22 -0.11
23 -0.15
24 0.18
25 -0.15
26 -0.15
3 -0.57
4 -0.81
40 0.15
41 0.37
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.81
6 -0.24
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 7 donor
5 1 15 17 19 22 rings
6 16 18 21 23 25 26 rings
6 4 5 8 9 10 11 rings
7 6 7 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000150B00000001

> <PUBCHEM_MMFF94_ENERGY>
117.4213

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17339614432528989445
10721379 63 16759979716863946319
11387372 6 17096657483023280490
11552529 35 18410851066856841608
11595378 159 18336840791754881932
12156800 1 17621262050272491911
12166972 35 17482537986778160023
12422481 6 18122095068555000417
12633257 1 17845672454478218337
12788726 201 18336272339442029959
13004483 165 18268140045229062183
13583140 156 18113897139733597356
13965767 371 17912684304094832075
14844126 61 18335692853980577058
14856354 85 17386584461851910754
15475509 35 16089858106183906187
17980427 23 17558286564230380631
21033648 29 18128548054685115536
21731228 192 18120656825288186117
21756936 100 15769783455124784346
23419403 2 15764943533788307575
23598288 3 18260270741550826308
23728640 28 18338227185390949555
2748010 2 17761821357809743887
312423 11 18187649154494146180
3380486 77 17981893248299926383
3459 110 18128522938032782984
484985 159 16805314474919923466
4938544 92 18339631266688773248
5104073 3 18336246987400166832
5486654 36 17894909599504956656
57262259 84 9006760013057807493
5924683 9 18409158926940657674
7097593 13 18114181870332090880
90316 7 18339933734953761287
9862522 239 18272652320474034462
9981440 41 18127125265005538913

> <PUBCHEM_SHAPE_MULTIPOLES>
507.25
9.19
4.2
2.02
21.36
1.42
0.39
-0.78
4.86
-6.29
-1.49
-1.47
-0.92
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.681

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5362
  -OEChem-09031415243D

 58 60  0     0  0  0  0  0  0999 V2000
    1.7601   -1.4763    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.7386    2.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -1.2311   -2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -2.9488    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.2679    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    1.5810    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.0815    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.2575   -0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.9940   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -3.0967   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.2265    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -0.9748   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -2.5559   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.5176   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -3.6224   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.9351    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.5044   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -3.0519   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.8009    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    1.8561   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.9035    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3708   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.8098    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.5492    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    1.6347    3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    3.0740   -3.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    2.7373    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    3.5888   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    2.6029    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    3.9403   -2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8149    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.4717    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -3.7969    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -3.6769   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -3.1133   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -3.2277    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.9632    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.8196   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -4.3173   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -4.1993   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -3.8593   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.4925   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -2.3793   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.1028    3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.1957   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    2.0150   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.1100    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.1113   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.0531    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.5382    4.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    3.3487   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    3.4837    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    4.2625   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    3.2521    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    4.8886   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -1.3370   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -1.4408    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037    1.1104    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5 32  1  0  0  0  0
  5 58  1  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 28  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
42
5
21
24
8
2
18
40
23
15
30
34
37
43
45
38
44
28
3
17
6
27
29
35
26
13
32
16
12
31
10
19
25
41
20
47
22
39
36
11
33
4
46
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
11 0.57
12 0.57
13 0.28
16 0.12
17 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.66
24 0.06
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.06
32 0.66
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
58 0.5
6 -0.57
7 -0.18
8 -0.18
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 32 anion
5 7 8 9 11 12 rings
6 16 19 21 25 27 29 rings
6 17 20 22 26 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000014F200000001

> <PUBCHEM_MMFF94_ENERGY>
95.0753

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18260553355848716790
10816530 23 17327724116930510965
10930396 42 17530958090805387512
11582403 64 16088940645060345007
12156800 1 17416151531754934525
12422481 6 18114474370659149312
12788726 201 17913783970088053823
133893 2 17607546892145268421
14028597 1 17257407521575192259
140371 6 18265624362345915250
14068700 675 18198053892345221894
14142880 1 18342172267481886106
14400156 266 18341623649997609375
15163728 17 15050623569172674504
15324884 4 17688344216787591083
15420108 30 18196108663503369557
16114785 44 17822844265239830149
17980427 23 18192174654107037617
18365409 1 18130509635827791253
20600515 1 16809864164395429489
21927370 108 18114466759512981274
23352939 185 18263913504993527479
23419403 2 17912610722757132791
27425 322 16985480317762844841
3187 122 17241902986269424812
3380486 145 18187367584369031797
3493558 16 18341886437846011965
376196 1 16525230144432794172
46194498 28 8694741471164103698
469060 322 18260541238838710256
497634 4 18343578551892184606
5252454 2 18341886339293736738

> <PUBCHEM_SHAPE_MULTIPOLES>
613.37
10.12
5.29
3.08
21.16
0.42
0.22
-2.81
5.72
-4.54
-2.85
-3.39
3.24
-3.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1301.044

> <PUBCHEM_SHAPE_VOLUME>
339.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5359
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
   -4.5250   -0.2791    0.9377 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.5578    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.2582    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -2.2513    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.0704   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0371   -0.2301   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.7187    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.4598   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -0.7913   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    1.2807   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4382    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.7403   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.2965    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -1.0841    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.0190    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.1274   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    1.8781   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458    1.2289    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.8043   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    1.6797    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -2.2098   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.1803   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.2210   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.3680   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.1868    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.7020   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.4521   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    2.8429   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    1.5677    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    0.7042    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
25
37
81
70
53
60
66
75
40
68
47
82
59
79
34
50
7
42
73
27
35
1
78
11
30
64
77
23
20
48
49
15
22
29
33
4
36
80
57
45
63
62
52
39
58
61
32
14
24
3
54
72
19
41
2
16
55
10
65
76
67
83
43
56
38
21
17
28
31
18
9
44
8
5
46
51
69
71
74
13
26
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
11 -0.15
12 -0.15
13 0.66
14 0.57
15 -0.05
16 -0.15
17 -0.15
18 -0.11
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.57
5 0.2
6 -0.14
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 13 anion
5 1 15 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000014EF00000006

> <PUBCHEM_MMFF94_ENERGY>
47.9709

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9007055773185266093
11089746 13 17275098414705554834
11132069 177 18411139129965127165
11552529 35 16662069129548789547
12107183 9 16954763252194839808
12236239 1 17966970530606048120
12403259 118 18187081763064791469
12403259 415 17917430990233384776
12403814 3 17821445764301971293
12596602 18 16877948269049073089
12633257 1 18186800292182458213
12670546 177 14045738222812080105
12670546 56 17240478134693958109
12788726 201 17682127912509022986
12892183 10 16442785721644732205
12969540 114 17418086607399594373
13288520 33 8502655913396605513
13583140 156 16805592673110665981
13675066 3 18408887334430779738
14366163 111 15913327970436831473
15188451 53 15792024428134562161
15219456 202 18339930320592216407
15375358 24 18202002114209693295
15848702 151 13912602723644411953
15880784 105 14418426519900578817
1601671 61 18411422812850751860
17959699 21 16200152079885674089
1813 80 14851887989572485054
18186145 218 17561369495253662830
18222031 100 11602826825704559121
19026448 5 17603866758102726558
193927 3 11386371400414530753
19784866 34 18059856130190283907
19784866 9 18335136466974697122
200 152 14476963384669688970
20374829 77 9583515396176125653
20432913 95 14345793842193841953
20645477 56 18411700985023589213
20645477 70 16845302600821167854
21033648 29 17774428486444759906
212916 134 18339629092596753066
23402539 116 18260542351456974575
23402655 69 17917428667051917741
23557571 272 18199486479129797751
23559900 14 18341339890362534574
25 1 18272654498391666543
268830 7 17676766582289777068
2916195 48 18202557380677943761
296302 2 17846498127607567543
34934 24 18273209785617178967
3545911 37 18343308049997622655
4072396 5 18271516503762070330
42 15 16225766302571235713
495365 180 17489581234726530094
5104073 3 18041563649570195048
5352402 22 14418130677909785512
573450 72 18186793716476732234
59755656 215 18270405975933680998
633830 44 18040158439582280166
6430166 295 18409448085366077301

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
11.04
1.74
1.13
0.72
0.42
-0.15
-5.03
-2.18
-1.25
0.39
1.03
-0.16
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.987

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5355
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
    4.9179    1.2515   -0.2893 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6935    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.3795    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    2.5357    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.5466    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.6756   -0.2668 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8727    0.6404   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.4288   -1.9877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.1513   -0.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2482   -0.8487   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -1.2645   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -0.4954   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2281   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.3635    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    1.8742    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.4250    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.1574    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    0.7089    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.5280    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.1817   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -2.0551    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.2003   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -3.7758    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -0.4018    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.4049   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -1.7147   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -2.3456   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.9868   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.1164    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -0.2319   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.9373    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.7954   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    2.2310    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    0.7175    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3881   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.5141    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    1.0615    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160    2.4739   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    1.7826    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.1159    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -1.6315   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.9760   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    2.3366   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.3021    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -4.0920   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -4.0676    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
180
123
97
223
15
226
101
51
110
28
1
211
112
104
202
234
74
38
117
149
55
44
99
225
199
200
161
168
227
52
162
222
189
105
207
3
103
220
145
201
8
118
214
90
198
31
9
187
176
186
208
87
34
49
83
228
140
194
93
232
32
217
100
17
165
157
169
154
148
39
115
71
210
11
177
209
135
126
196
215
172
193
184
85
45
19
58
171
170
24
23
5
224
233
203
236
22
89
119
206
137
26
216
143
46
10
76
205
37
174
127
57
163
190
29
21
235
181
27
153
213
212
13
65
197
230
173
192
35
12
188
185
54
98
40
102
178
94
30
160
4
63
167
18
131
6
121
72
150
109
56
7
36
129
59
175
122
61
91
20
77
68
132
25
231
114
136
106
92
120
60
158
116
78
66
50
80
124
237
16
139
130
191
128
142
144
111
84
221
107
159
14
108
195
95
70
41
47
42
141
53
125
218
179
134
164
151
155
79
62
166
133
204
146
67
33
152
138
86
73
147
48
82
182
81
88
229
96
64
43
113
219
183
69
75
156

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
12 0.27
13 0.3
14 0.27
16 0.54
17 0.09
18 -0.15
19 0.08
2 -0.57
20 -0.01
21 -0.15
22 -0.15
23 0.28
3 -0.36
35 0.37
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.42
43 0.42
5 -0.65
6 -0.81
7 -0.73
8 -0.98
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 donor
5 6 9 10 11 12 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014EB00000002

> <PUBCHEM_MMFF94_ENERGY>
38.7434

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18114178631504652638
11545043 162 14764337272051002975
12107183 9 17405712476666862273
12166972 35 7925620116596706351
12236239 1 18130786746094530956
12616971 3 18338228271849052331
12730499 353 18261121737717442418
12788726 201 17274547499514475673
13631057 29 18270111457188992199
13760787 19 18202280282504697633
14251757 5 17561081453636194151
14251764 18 18131632271517563505
14341114 328 18342171150948657879
14528608 73 18412543240710640620
146900 427 18335701624219438393
14790565 3 18411983559332780961
15537594 2 18201718466523174719
173720 79 17969201482685389242
17980427 23 16733841924147310551
20567600 75 13973969783426883041
20681677 155 18131631184278790955
21054139 6 18340195392624846934
21521721 280 18339645658575393785
23402655 69 18344143687398267159
266924 1 17987525805612808208
2838139 119 17822288011567964484
3004659 81 18130225948125810798
34797466 226 16845293898869506101
351380 180 9583508824886822723
4325135 7 18411132541400905708
4340502 62 18409448098636036046
5104073 3 18407754837586053003
59755656 520 18261668255690842270
6328613 192 18201157664169803417
633830 44 18413386523026653710

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
14.4
2.73
1.24
7.17
2.13
-0.28
-8.01
-2.13
-1.41
0.54
0.54
-0.1
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.847

> <PUBCHEM_SHAPE_VOLUME>
256.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353
  -OEChem-09031415243D

 33 35  0     1  0  0  0  0  0999 V2000
    5.1031   -0.6134    0.3354 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.7468    2.0889   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.7444    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -1.2344   -0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.7907    0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    1.1398    0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2946    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.2173    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    0.8565    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.8560   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -1.5426    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.4070    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -0.4882    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7598    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.6393    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -1.4638   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -0.7233   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    0.5343    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.8014   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.5529   -1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -2.1046   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -2.4595    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.6669    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -2.6184    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -2.4472   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -1.1230   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955    1.1190    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -1.7299   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613   -0.8448   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0513   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.8535   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    2.6972   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    3.5155   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
21
24
27
29
4
16
9
30
25
26
10
23
18
28
15
11
17
19
3
22
13
20
8
2
14
12
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.24
10 -0.15
11 -0.15
12 0.48
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.19
2 -0.36
20 0.28
21 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 0.03
5 -0.57
6 -0.57
7 0.05
8 0.13
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
3 4 5 8 cation
5 4 5 8 10 12 rings
6 6 10 12 16 17 18 rings
6 7 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000014E900000006

> <PUBCHEM_MMFF94_ENERGY>
57.4964

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17603305930079687306
10366900 7 17095519617505835761
10906281 52 18189071866231029506
11806522 49 18412823603311751674
12107183 9 17622449337646009939
12236239 1 18273494572113765227
12592029 89 11887960938800665948
13288520 33 18131634482671294951
13862211 1 18335135384743288602
14347332 77 18046347432138433262
14573314 32 17203052898078772406
15196674 1 18413387656897597306
15536298 74 18271803566079692008
15788980 27 16271924908880642087
1601671 61 18411418384570268246
17357779 13 17822555167086572997
17834072 33 18272931635192925754
1813 80 18040722437481017020
18186145 218 17822561803101032467
18222031 100 18408885135818740372
18681886 176 18202275948503128450
19141452 34 18202280320653345782
200 152 18273210911331068819
20567600 75 16486700173245628492
20612939 158 18113902709815485861
21033648 29 15984808290853184555
21267235 1 18413114974172933923
21421861 104 17607237658779372762
21641784 216 17386581154426459044
21709351 56 18335975446133970933
221490 88 18117845618853346115
2255824 54 18260830448777259799
23402539 116 18410005524792042287
23557571 272 18339085874150130076
23559900 14 18131340947305221793
29717793 49 17989486325044733509
34797466 226 16845298297522542312
34934 24 18335976459424602995
3545911 37 18341894082908897763
4214541 1 18343581828846457193
4340502 62 15626222416725039502
4463277 17 18410292510565228072
474 4 18042403715161229517
5104073 3 18341611555264377787
542803 24 17095244708927692846
67856867 119 18269550714104968961
7495541 125 16154004528732481065
9709674 26 18412830213662728111
9971528 1 18408880771800067548
9981440 41 17257364674813383193

> <PUBCHEM_SHAPE_MULTIPOLES>
388.76
12.2
1.88
0.92
0.65
0.82
-0.25
-2.38
-0.55
0.15
-0.42
0.58
0.12
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.464

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5342
  -OEChem-09031415243D

 49 52  0     1  0  0  0  0  0999 V2000
    3.6146   -1.7371    0.6817 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -3.1918   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0967    3.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -1.2507    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.9025    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    0.1087    1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.8970    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.2330    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.1140    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.4428    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.3347    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.8354   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5003    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.7816   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.4416    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.1760   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.9258   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5339   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -1.7165   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.8008    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.2409   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    3.2851   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -0.7054   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    4.2225    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.7462   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -0.8977   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    1.6766   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.0329   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.3200   -2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.5101    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.2844    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -2.1211    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.2781    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4689   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.5578   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    2.1762    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    0.8872    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.2400   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.4467   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.5322    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    1.0173   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    3.6130   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101   -0.6557   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    5.2806   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.0492    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8967   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    2.6794   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.2445   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    2.0447   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5342

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
32
11
12
15
39
17
36
34
8
14
18
38
27
9
5
6
33
13
30
31
21
28
23
41
37
3
24
10
19
35
20
25
22
26
42
2
29
40
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 0.24
10 0.57
11 0.19
12 0.12
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.5
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.18
6 -0.18
7 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 anion
5 5 6 7 9 10 rings
6 12 14 16 19 21 23 rings
6 13 15 17 20 22 24 rings
6 18 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014DE00000001

> <PUBCHEM_MMFF94_ENERGY>
99.696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18189911970788136550
10764073 3 13469595199847846555
11070050 100 11964782587777737605
11445158 3 16404547774169895211
11725454 13 14490469734187312555
12166972 35 17751054956798511402
12633257 1 8574712395059310606
12788726 201 18341050731182772965
13149001 5 18119802766946830259
14739800 52 13336667508430660439
14840074 17 18196391246808678273
14910302 57 17346319241719109774
14955137 171 18200887266008201099
15419009 47 17479752515971570934
15475509 8 17775287149808630029
15484559 13 15243654311661175870
15664445 248 18057305396205239304
16989378 47 17700108170897768295
17492 54 18334006229124407703
17809404 112 15936421065248831404
17974551 9 12902127451562966510
1813 80 17917702548289091655
192875 21 18041830728101138442
21033648 29 14923948929458326686
21095088 737 18261686938613742564
21285901 2 17417512688173733682
21315764 21 16732978717894697404
2132832 1 17899109664924275994
21864079 5 17970930881352954512
22907989 373 18335719225185210800
26353 1 18059010721459199696
3027735 51 18129112138272091439
3388396 114 18334019402264397956
5081480 168 18128253592038096731
508180 173 16011820994130566134

> <PUBCHEM_SHAPE_MULTIPOLES>
573.09
10.04
4.06
3.01
6.13
4.11
-0.14
-1.76
-9.71
-1.98
1.16
1.03
-0.49
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1233.958

> <PUBCHEM_SHAPE_VOLUME>
313.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5336
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0984    2.1440   -0.1214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    3.2723    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.3448   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.5071    0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.1383   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.2705   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.8476   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    0.7952    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -0.1357   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.2115    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.2237   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.2405    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -1.1713   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -0.8496    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -2.0837    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -2.2083   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.0773   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.6688    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.5455    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.1158   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.2713    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.9319   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.7397    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.9472    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -2.3102    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -2.9846   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.1606   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.1216   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
2
19
7
20
22
8
3
9
4
17
21
11
14
18
5
15
13
12
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 0.51
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.42
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
3 -0.65
4 -0.76
5 -0.62
6 -0.9
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
6 5 10 14 15 16 17 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014D800000001

> <PUBCHEM_MMFF94_ENERGY>
47.1164

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409727322738777194
12553582 1 18410294683523599179
13533116 47 18121792892195424347
14817 1 12166977269740455868
15276787 5 15554168064807281186
15375462 189 18334869311107675875
16752209 62 17904751190187731577
16945 1 18126844893687418145
17492 54 17461455886264763332
18186145 218 10881675767808779635
18522851 12 18337686212616747234
18981168 100 9222372138667272672
20291156 8 18411423903487517331
20361792 2 18336257981398079519
20442098 301 17988637540617684071
20559304 39 18055918933696336553
20645476 183 17324648782379385780
20645477 70 18048307040815629143
21731516 1 18336825299407119818
22445834 79 18200031892668166155
2255824 54 18047755094056463837
23402539 116 18260550000893955342
23557571 272 18266720421103906338
23728640 28 17327720817530159163
2748010 2 18268408218312164509
49207404 50 10447087354885606143
5845 1 10989897265488579316
598444 67 17337322874187311743
7364860 26 18054227901760746529
81228 2 18122323710480060897
90525 40 17687187491393919746
94968 8 18335140946319930219

> <PUBCHEM_SHAPE_MULTIPOLES>
327.02
5.35
2.98
1.28
0.55
1.4
0.06
-4.55
-0.08
0.39
0.03
-0.24
0.02
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.739

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5333
  -OEChem-09031415243D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1384    0.0001    0.1038 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    1.2598    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.2596    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.0003   -1.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.0006   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.0001    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.2080    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.2079    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.0001   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2079    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.2080    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    2.1605    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -2.1603    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    2.1557   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.1560   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.8613   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.8606   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    0.8748   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.8762   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5333

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.45
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.42
17 0.42
18 0.4
19 0.4
2 -0.65
3 -0.65
4 -0.98
5 -0.9
6 -0.01
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000014D500000001

> <PUBCHEM_MMFF94_ENERGY>
18.4666

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338228375123238569
12032990 46 18410862079216382755
12524768 44 18201442514219999636
12897270 3 18412548712340460254
12932764 1 18410577283733807255
14325111 11 18410852149009212937
15310529 11 16732984236605691789
15775835 57 18408042909611177208
16945 1 18410858758958431259
18186145 218 18272373044726463297
20201158 50 17988928859775169942
20645464 45 18131063861668782864
20645476 183 17895207643764394903
21028194 46 18334573495329985751
21040471 1 18337393729617342005
23402655 69 18123167049965193981
23552423 10 18189618426241154637
2748010 2 18123185972778118469
369184 2 18411693292404813819
5084963 1 17822572694489177096
7364860 26 18342174449831622714
8030462 33 18261117361172063214

> <PUBCHEM_SHAPE_MULTIPOLES>
208.52
4.79
1.39
0.84
0.8
0
-0.24
0
-0.1
-0.04
0.17
-0.63
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.174

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5326
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    1.4467   -2.1155   -0.1092 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.8113    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -2.5307   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.1518   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.1725    0.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.5570   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.3195    1.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    3.6791   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.4142   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.1161    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.4151   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    2.3048   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.4757    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    1.7744   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.2971    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    0.3298   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.7172   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.4822    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    2.2059    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.5088    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0246   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -2.2237    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    1.8775    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    2.4102   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -0.9194   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    1.2595    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    4.0650    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    4.2807   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    1.8074    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    2.7629   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    2.9051    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
12
2
8
3
10
24
7
23
11
21
19
5
18
22
15
9
16
17
20
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.82
16 0.08
17 0.16
18 0.16
19 0.28
2 -0.65
20 0.15
21 0.15
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.65
4 -0.36
5 -0.76
6 -0.62
7 -0.62
8 -0.9
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 8 cation
1 8 donor
6 6 7 15 16 17 18 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014CE00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9273

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18040710347137639368
104564 63 17255976567321319990
11640471 11 18201435917213536445
12633257 1 17750213907543687112
13134695 92 18191864522660427006
13464514 151 18410023121647503142
14250199 8 18270405988343477863
15295992 7 18042417845867014259
15420108 30 18199162076097803802
16945 1 18334292089384228674
17980427 23 17985517044950347714
18186145 218 18200604605208916769
18522851 12 9222409478881069220
18981168 100 18191330305842861771
192875 21 18050824895992567149
20510252 161 17618510221438856594
20671657 1 18409452470406419366
21475661 188 17750508469618538677
21524375 3 18125445451909205762
23419403 2 13632173326504572346
23558518 356 18410567401563672751
305870 269 18337672026671752958
474 4 18408035217446186321
49207404 50 18042709298195243345
5939293 188 18266176136830517702
7364860 26 18342458097565861054
7832392 63 18340201886852489319
81228 2 17254291024892011018
84936 182 18342733056903370457
9981440 41 18193828477891804880

> <PUBCHEM_SHAPE_MULTIPOLES>
357.33
6.48
3.5
1.21
6.1
0.62
0.07
4.74
-0.45
-2.64
0.21
-0.07
-0.18
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.84

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5325
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.4009    2.2821    0.1007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    3.1820    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.7476   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.7512    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.4930    1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.8216   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.7175   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.8140   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4558    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.0009   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.5319   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.7172    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.1737   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.6259    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5280    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.4660   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2538   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.7982    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.7198    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.0708    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2573   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.9864    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.8006   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.3072   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.1095   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.6927    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -3.6081    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -3.0744    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -2.9787    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -3.3094   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
23
3
16
15
21
2
13
4
11
26
24
8
25
14
22
5
19
18
10
20
17
7
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.82
15 0.17
16 -0.15
17 0.16
18 0.14
19 0.42
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.4
3 -0.65
30 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
6 5 6 14 15 16 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000014CD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1667

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18053370011949756230
12403259 327 14189311394874543911
12553582 1 18411140238082916483
12596599 1 18130804363876832243
14817 1 11606220107424304981
15375462 189 18336557078657351667
16752209 62 18123744254065588049
16945 1 18129384804381679857
17349148 13 17561092440753315735
17492 54 17390520940711793524
18186145 218 10809608304025637339
18522851 12 18337686247018657619
18981168 100 8717973365542339376
20291156 8 18412550937323728863
20361792 2 18411695512929325255
20645476 183 17758690940224829756
20645477 70 17836076046547422383
21475661 188 12174255075092831099
21731516 1 18411417289206109562
22445834 79 17985268723205567587
2255824 54 17904201777971019557
232386 152 18052246307362104050
23419403 2 15159999769046827968
23728640 28 17617644476006354515
238 59 17683522110516729595
49207404 50 10015030957952870359
598444 67 17482572792712344271
7364860 26 17768534142021195469
81228 2 18268695126628603249
90525 40 17904489501908640546

> <PUBCHEM_SHAPE_MULTIPOLES>
342.62
5.38
3.3
1.38
0.59
0.81
-0.1
-4.29
-0.17
-1.03
0.47
0.28
-0.09
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.229

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5324
  -OEChem-09031415243D

 24 24  0     0  0  0  0  0  0999 V2000
    1.0661    0.7725    0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.4361    1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.4838   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.6668   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.7065   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.8997   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.3820    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.3385    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    0.1804   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    0.1497    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.3549   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1662   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.1969    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7522   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.3136   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.2604    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.2884   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3430    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -0.8194   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.8419    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.8647   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -2.8155   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.3177    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.3167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.5
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.55
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.65
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.65
4 -0.64
5 -0.9
6 -0.85
7 -0.85
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014CC00000001

> <PUBCHEM_MMFF94_ENERGY>
41.7092

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16917066702611109715
10465860 71 16370733603821962718
12251169 10 15985098617746669226
13296908 3 18187643562072141094
13581323 91 16128657448580580035
13705890 14 17967253087808918334
14144814 61 17418376887085446816
14911166 2 16008744736826643407
15219456 202 17314237828582251389
15375462 189 18060696187128093882
1813 80 18199766764711518140
18186145 218 15285654170204364628
200 152 18411134740777582287
20201158 50 17676489440634380914
20279233 1 17603305964212221506
20281407 28 18334297556645260394
20361792 2 18343579625169674596
20523700 14 14201395006177883113
20645477 70 18334854987713847766
20671657 53 18114187393543917812
20871999 31 16805328747206874510
21119208 17 13695868116805929578
21501925 9 16558751226127362113
22445834 79 17704072871729177855
22485316 2 18408884040085284107
23402539 116 16153414052412911142
23403322 49 17823696369920036930
23557571 272 17095235913393885932
23559900 14 16443067206023539768
2748010 2 15721097209016676097
3286 77 18342174496791205433
42 15 18060703888020195395
474 4 17771333455876632328
4990 188 17168142356004050323
7364860 26 17605284075566922092
77492 1 17703793647257164996
90316 7 16917072109547830593

> <PUBCHEM_SHAPE_MULTIPOLES>
260.3
7.3
1.24
1.23
0.68
0.07
-0.07
3.12
0.29
1.28
0.06
-0.61
-0.25
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.832

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5319
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9489    1.9334    0.3836 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.7101   -0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.5583    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.7894   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.1002    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.6033   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.5854    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    0.1283   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.0102    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.6232   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0618   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.5278   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.9365   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.0544    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.0549   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.7264    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.7124   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -1.3840    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.3771    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0471    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.5726   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.3581    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.2969   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -1.5079    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    0.4605   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.7815    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -0.7067   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.9076    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740   -1.8905    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -3.0334    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -2.9488   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
26
23
25
18
16
10
7
27
24
20
6
15
22
12
21
9
28
11
17
29
3
8
2
13
4
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
10 0.72
11 0.09
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.4
4 -0.57
5 -0.79
6 -0.9
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 11 15 16 17 18 19 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000014C700000001

> <PUBCHEM_MMFF94_ENERGY>
46.3481

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16588306120309701149
10498660 4 7997962483718901526
11543360 7 16153715335715454759
11796584 16 18040429967082443259
12363563 72 18411704257482824114
12553582 1 17988932171084075268
12596599 1 17775291598757121007
12596602 18 16415471683794743843
12633257 1 18060147560912028759
12644460 14 17916868053107297664
12707595 3 18408604781316778107
12824470 246 18261393278587713056
12892183 10 14620513389520133414
13103583 49 17489598813574024586
13533116 47 18270122456578839603
13544592 145 18113614612600279291
13544653 18 18343862195515974520
13955234 65 18122634009109045081
14251764 38 9798600743857774515
14252887 29 18343013415568067512
14341114 328 14764337262891602722
14848160 33 18412545426738198415
14866123 147 18050005489769180481
14957384 54 9726765255721717142
15188451 53 16702007700323406175
15210252 30 7853575729362304550
15422964 175 18129387007736813350
16752209 62 16661465365053994821
17349148 13 16988563550309225639
1798214 55 9295283950044989234
1813 80 18060428997170437924
18186145 218 11963389643715227249
18222031 100 17918277545182465670
193927 3 18339368474297748902
19784866 34 7925910374506899159
19862831 5 14707205513441044405
20388580 30 18335709346866126412
20645477 70 18336821008977273807
20671657 53 18335707147737447073
20693207 138 17749382698285706581
20832881 197 18411984633348717075
20871999 31 17676771980831383716
21713013 43 17603304829992968710
21756936 100 12605960788309286866
2215653 11 18187356650083818663
23557571 272 17894896430729727316
23559900 14 17894907473163972205
31174 14 18341324608288568336
3286 77 18411981377431164467
3737641 26 17272589230719805422
394222 165 16556215897994816480
465052 167 18340214076260124695
7970288 3 18341615867407176982
960060 61 17603868944246550063
9709674 26 17824544299764671339
9841814 1 18060144266592783400

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
9.99
2.32
1.5
5.64
0.78
-0.05
-8.03
0.18
-2.18
-0.31
-0.07
0.15
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.893

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5315
  -OEChem-09031415243D

 36 37  0     0  0  0  0  0  0999 V2000
    3.1118   -0.8492   -0.6719 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.5234    1.9077 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.2279   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0723   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.1828   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    1.4951   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675   -0.4015    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.7825    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    0.0073    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    1.1130   -0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.8296   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.7986    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.8608    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.2170   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8452    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.2325   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.1653    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.1737   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    0.8924   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    0.5678    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    0.5744    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.3106    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    1.5431   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -2.6822    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.0338   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.6524    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.0766   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.1477   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.2420    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.5681    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4458    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.9581   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    1.8714    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    1.5579    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.0267   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.2803    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
25
131
76
114
135
62
157
177
174
183
185
77
35
143
4
164
24
136
103
90
57
153
14
95
97
169
33
158
142
172
151
178
117
37
98
106
159
8
146
102
167
118
126
58
34
175
176
41
108
80
115
67
144
130
73
155
163
84
107
139
165
184
132
137
152
12
154
129
50
88
28
46
168
19
69
23
70
53
149
38
179
27
186
124
26
78
173
32
96
51
104
82
112
54
13
5
113
105
116
2
127
125
21
89
148
166
94
6
145
85
119
64
170
123
61
180
18
74
161
16
111
120
39
110
182
91
138
156
59
86
140
68
36
42
99
171
162
40
147
75
65
134
87
49
29
109
101
15
81
133
48
9
92
150
79
122
7
121
181
31
3
43
160
100
60
93
20
63
47
66
72
55
10
52
83
17
141
11
45
128
71
56
30
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.57
11 -0.01
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.06
18 0.57
19 0.06
2 -0.08
20 0.52
21 0.66
22 -0.11
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
30 0.37
31 0.42
34 0.15
35 0.15
36 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.55
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 7 21 anion
5 2 10 20 22 23 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000014C300000001

> <PUBCHEM_MMFF94_ENERGY>
33.9294

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.904

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253108946190241
106641 1 17530684341920479785
10666366 153 9799695875166794507
11315181 36 17847063273718683097
11524674 6 13551192195428593177
11638347 137 16877939417263485480
11724838 91 18040997375406882215
125118 31 18341333284586801625
12838862 33 18114169836355902253
13533116 47 18130508522603768510
13540713 4 17243279535703150943
13668630 136 9223228546857003129
13885169 127 11458412536607636303
14123256 10 16917068862568449985
14216079 64 8142090861744779633
14251757 52 17060339604698188985
14251764 18 17530965808507475351
14461889 52 18261398870693739811
15048467 5 18273495680093871842
15183329 4 11815902266388271141
15690457 1 13767927944759699361
15706992 2 18271817855420308568
16994733 274 17917715660993045857
17980427 23 18115303522669415414
18335252 114 16200148807400533072
18335252 98 18059860597373386591
20157964 124 18202284680477706630
2026 5 8213604202471604064
20554085 129 18343012298692318322
20735858 18 17821728338531794539
21130935 74 18261959540531288323
21150785 3 14836405839266089793
21521721 280 18131355193965144763
21792934 111 17968372343237875949
221357 26 15123513618905104832
22149856 69 18189918443546639913
22224240 67 18113898273525615107
23035841 295 9799692602037698093
23576562 1 14907314487183284193
246663 6 8214144066494890457
34797466 226 17275110504896120485
4072396 5 17530966873443450702
4093350 32 17489312953451081020
4340502 62 18113616776974061978
445580 37 13470418742984595691
465052 167 10953739989371375888
5104073 3 17823975633088440305
5283156 175 13470696923589189788
5758199 1 18412827980368762067
59682541 35 18260268585814704689
59682541 52 16702315533798969644
6025842 7 16916792851507695086
6438161 24 10519990340311056028

> <PUBCHEM_SHAPE_MULTIPOLES>
436.74
22.97
1.66
1.19
23.23
0.54
0.08
-14.48
5.97
-0.97
0
-1.62
-0.07
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.874

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5275
  -OEChem-09031415243D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3181    2.6088    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.4976    0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.2282   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -1.1802    0.4305 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1750   -0.4853    0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -2.9366   -0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.5504    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.4199    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    1.1221    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -2.3062   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -1.0948   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.4259    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.8791   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.2704   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.7341    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.5320   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.0318   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -0.0880    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    1.1781   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.8681    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    2.4643   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.0008    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -1.3072    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.1649   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.1187   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    1.7244    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    0.3751    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -3.8035   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -2.7241   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -1.4767    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.7851   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -2.5287    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -3.9262   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.3337    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    1.9097   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    3.1958   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    2.8649   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    2.0072   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    3.3074   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5275

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
24
29
10
23
25
2
21
28
20
19
15
31
26
9
11
4
14
22
27
32
7
6
17
18
16
3
30
5
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 0.46
11 0.31
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
36 0.5
4 0.1
5 -0.26
6 -0.9
7 0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
3 1 3 17 anion
3 4 6 10 cation
6 12 15 16 18 19 20 rings
6 4 5 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000149B00000001

> <PUBCHEM_MMFF94_ENERGY>
66.3756

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18200314445829445950
10730089 43 18260546697351987213
11796584 16 11887675030990327198
12390115 104 18200041757818031826
12403259 118 17968943122647678228
12633257 1 15647336402679268076
12788726 201 18050269668438817282
12895836 83 18269552900570143088
12895837 130 17975137849233572332
13540713 5 18269813428970927614
13583140 156 17242992597528084699
14123256 34 8430323458764101952
14251764 38 18122342380972136249
14341114 328 16732989768639808404
14774955 27 18411132515937030853
15342168 16 18412821370007879167
15475509 8 13326854423229660875
15961568 22 18187085040024949701
17834072 32 18339358681988539860
17980427 23 17894632595425755687
1813 80 16769868256003259782
18785283 64 18337105653856886670
204376 136 18342174483484732691
20612939 158 18058731295082039226
21033648 29 16951122860138263861
21344244 78 14418141682048540887
21756936 100 17970062460635550024
22849339 104 15410311352796700429
23559900 14 17605290479637680759
270888 7 18410570721404126328
2838139 119 18411129264647099556
312425 54 16153704314771663616
3472631 163 18341614884159742508
474 4 18272084946868081859
5104073 3 18114188480439572203
5718773 13 9151164342875651473
57724786 102 18337670802273731904
59682541 52 16701750354224940620
60123966 16 18197492913987193567
6327066 14 18411412951437139140
633830 44 18336539401020691831
77188 2 17618785756698122390
7808743 9 18339076115979093512
9999458 23 18264770956734009222

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
13.75
3.31
1.1
1.21
0.67
-0.03
-16.68
-0.25
3.26
1.07
-0.18
-0.03
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.618

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5265
  -OEChem-09031415243D

 55 58  0     1  0  0  0  0  0999 V2000
   -4.4950    3.5653    0.6610 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -2.9047    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -2.6792    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.5702    0.0669 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0852   -2.2457    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8964    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.7753    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.1839   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.9098    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -2.4046   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -2.1492    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -1.6891    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4925    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -3.3678    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.8000   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.4552   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.0106   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.9213   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1841   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    4.2467   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.1573   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.8257   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    4.3201   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.3866   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.5008   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.0029    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.8476   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    1.3498    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.2721    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -0.3672   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.4004   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.0356    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.9484    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.3175   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.4743   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.0671    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.0537    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    1.0226    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.8280   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -1.2704    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -4.3166    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -3.2511    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -4.2896   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -3.7303   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    3.0092   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.0580   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -1.3540   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -2.3310   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.1524   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    3.2150   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    5.2823   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.1942   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.7028    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    2.5657   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.6810    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5265

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
34
79
92
53
28
70
91
15
29
37
42
43
36
65
82
27
48
60
40
52
45
97
47
16
26
75
89
51
102
33
78
63
21
83
61
38
85
103
86
30
14
64
3
90
62
49
56
24
9
76
22
35
31
104
10
66
96
5
19
73
18
23
77
80
4
68
54
72
39
13
99
69
20
25
8
98
57
74
67
94
58
2
100
59
55
44
32
95
17
46
88
50
11
101
87
7
12
41
81
93
71
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 0.27
11 0.27
12 0.57
13 0.67
14 0.27
15 0.1
17 -0.15
18 -0.15
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 0.42
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.57
4 -0.84
40 0.37
45 0.15
46 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.73
7 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
5 4 6 7 12 13 rings
6 15 17 18 20 21 23 rings
6 24 25 26 27 28 29 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000149100000001

> <PUBCHEM_MMFF94_ENERGY>
81.7562

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15592409890997355826
1100329 8 18409443692047245044
11059048 146 17757285042995123764
11273773 38 18338239237122559829
11513181 2 18129949012950553902
11578080 2 17559936879675675370
12107698 1 18337668715416017843
12422481 6 18197751415843123562
12633257 1 18410855430369528149
12978246 48 18411983602430309545
13122387 1 18411139143161531661
13583140 156 17967812726422052875
14117953 113 17980198582731839077
14251764 38 18338802315829346473
14279260 333 17390224828745533874
14466204 15 18336817672078257682
14790565 3 17975698604522009044
1601671 61 18412262822807438110
16087824 20 18121499059801126660
17921350 177 18044359544435906221
19311894 1 18411413973497190575
19930381 70 16465296358329309383
20567600 299 18342457053857588560
21796203 349 17976859456392392760
21864079 5 18340204193313399791
22113638 7 18339359660871863653
3388396 114 17622992908912966805
5081480 168 17342975600883615239
5895379 119 18269827787124660720
6371009 1 18341033212290708599

> <PUBCHEM_SHAPE_MULTIPOLES>
562.85
10.06
5.89
1.22
3.18
3.39
-0.09
3.03
-1.47
-0.82
0.75
0.8
-0.38
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.45

> <PUBCHEM_SHAPE_VOLUME>
309.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5253
  -OEChem-09031415243D

 38 38  0     1  0  0  0  0  0999 V2000
    4.4594    0.7468   -0.3136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -2.0677    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    0.5878   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.7923   -1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.0697   -0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.4196    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -1.1872   -0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7145    0.1428   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.1992   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.9830   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.4168   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.3679    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    1.8754    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    0.9484   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.6114    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.2297   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.1806    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    2.2410    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.6802   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.8274   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.5835    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    1.8670   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.5216   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -1.9019   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.0407    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    2.7009    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.1818    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    2.3187    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4687    0.4790   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962    1.8899   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7897    0.2933    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.5826   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.2999    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.1582    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4361    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    3.0748    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    2.3780    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    2.1739    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5253

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
69
41
35
12
95
19
60
93
88
61
7
92
64
73
65
34
23
66
31
75
16
89
33
72
84
94
30
51
90
85
5
22
77
97
96
38
36
44
25
20
45
42
10
82
67
74
18
24
28
56
43
62
32
87
17
37
78
6
80
47
68
55
57
59
15
53
50
70
21
26
83
40
11
2
48
76
86
71
58
9
13
54
52
27
14
39
79
49
3
63
4
46
8
29
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.33
10 -0.14
11 -0.15
12 -0.15
15 0.2
16 -0.15
17 -0.15
18 0.11
2 -0.68
23 0.36
24 0.15
25 0.15
3 -0.65
32 0.15
33 0.15
34 0.4
35 0.42
4 -0.65
5 -0.9
6 -0.76
7 0.42
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 9 13 14 hydrophobe
6 10 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000148500000001

> <PUBCHEM_MMFF94_ENERGY>
35.6404

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410575076336946917
106641 1 13407085816303786796
10670039 82 18201159849548651201
11089746 13 18412537730452092660
11796584 16 10663826269270447405
12596602 18 14634879655604040036
12633257 1 16298938892227310708
12670543 26 17346323661345776710
13551218 46 8214148469058304865
13675066 3 15647330806126066687
14123255 352 18409165506988829965
1420 369 9871749104874572293
14251764 30 13182722785413516221
14252887 29 14418129569898043258
14911166 2 16917348155955039978
15048467 5 18334855021994036076
15188451 53 14129357225452190241
15209294 21 17458341961459656099
15342816 4 12463303496505829340
17834072 32 18413107294354482341
17959699 21 18413389843157647160
18186145 218 17530955900350681090
193927 3 11239720828640475429
19784866 140 13901905601299272855
200 152 12679460880913930635
20281389 69 18187077338921383276
20374829 77 9295282846860561409
20645477 56 18259984868701580215
20645477 70 17203048461240919367
21150785 3 15913321420590807157
21637258 2 11383834827353125732
22079108 93 16805327703856726281
221357 26 16702013154937081657
23402539 116 18335414694639659758
23402655 69 17561078060775313451
23503953 91 15213310728802339803
23557571 272 18336557125917939379
23559900 14 18342177705158980870
26918003 58 13334742306540708445
2838139 119 18410567383934969181
2916195 48 18333729113840221605
29717793 49 12751233714535929473
3060560 45 15841544172190438406
33382 64 10303818695725243780
3472631 163 18261395576184337133
351380 3 10375866381584985941
4047638 21 18187083923232757638
465052 167 8358250475383228312
474 4 17749394784102313132
4990 188 16200146595033094839
5104073 3 17967245429650186882
56616090 163 18343023298198365383
59682541 52 16844727500600458037
633830 44 18188483705146771182
76465 3 8718820977485910897
8272917 22 18261107431762173690

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
13.04
1.9
1.17
6.84
0.39
-0.02
8.82
2.72
0.22
-0.15
-0.33
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.273

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5202
  -OEChem-09031415243D

 25 26  0     0  0  0  0  0  0999 V2000
    2.7352    2.4620    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3478   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.5678   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.6040    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.1361    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.2167    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.2499   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.9673    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.7369   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.1320    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -1.1586   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.2386    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.1096   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.3736    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0654    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -2.7018    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -3.2968   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.1074   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.3212   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    2.0149    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -2.0371   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    0.2086   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    1.9395   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    2.3734    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    3.1324    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
16 0.15
17 0.27
2 0.03
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
25 0.45
3 -0.99
4 -0.18
6 0.18
7 -0.15
8 -0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 5 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000145200000001

> <PUBCHEM_MMFF94_ENERGY>
14.5078

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337389344640596151
10149128 76 18410854395103041869
10608611 8 18337674216931072105
11206711 2 17910678996469409574
11471102 20 18266457616276210541
12654215 9 18263362482190244980
13380535 76 18412541041624068378
13380536 305 18338798918362509134
13897977 150 18410293601381374237
13922767 16 18410569544361060504
14325111 11 18410575115012758097
14648413 74 18337678606566892858
14897335 6 18341044215627369776
14911166 2 18340778035409184038
15279308 100 18409455807833261748
16945 1 18341343188506806586
18186145 218 18272662224721294849
20606313 2 18266739086794319639
21501502 16 18338510971039135358
21524375 3 18334571339467529659
21639500 275 18338505340568950205
2334 1 18196377133018128778
23402655 69 18270674256596765325
23559900 14 18200052719861500948
25 1 18337110055918036775
2748010 2 18268723864275600326
3060560 45 18270113488138525543
528886 8 18411979143905901802
63268167 104 18342463607813638699

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.24
2.31
0.7
3.65
0.13
0
-3.34
-0.75
-0.55
-0.03
0.17
-0.02
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.645

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5094
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.5099   -0.3966   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.9432   -0.0027 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7121    1.1970   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    1.2386   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.5911    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.3872    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.0170   -0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6764   -0.9950   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -0.0942    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -0.3395    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.6125    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.5526    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    0.0586   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.2262    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.2275   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.5247    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    2.3260    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3241   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -2.5402    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -1.9558   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.8453   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
12
8
1
13
9
3
10
6
7
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.07
11 0.46
12 0.26
13 0.08
14 0.78
2 -0.52
20 0.15
21 0.37
22 0.37
3 -0.52
4 -0.57
5 0.05
6 -0.57
7 0.96
8 -0.8
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 8 donor
3 5 6 9 cation
5 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000013E600000002

> <PUBCHEM_MMFF94_ENERGY>
25.7974

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410858754610729440
11062470 55 17894351059960721507
11401426 45 18342170059773458112
11471102 20 18410570690964438668
11806522 49 18410574015543360855
12032990 46 18339646646486677070
13380535 76 18409168826545453883
13690532 89 18411138030511631914
13922767 16 18413105073840735104
14251717 144 18410573998073302391
14252887 29 17988651765528159022
14325111 11 18410575097590217793
14993402 34 18412832395341817676
15196674 1 18410575084763572037
200 152 18201431502762512359
20606313 2 18410856572767602948
20645477 70 18269551637876359199
221490 88 18192437578692968811
23402539 116 18272925003763388526
23402655 69 18341326717686917813
4990 188 18131642166278156134
5104073 3 18410575080684682169

> <PUBCHEM_SHAPE_MULTIPOLES>
244.71
8.04
1.6
0.56
4.99
0.33
0
-0.29
0.01
-0.53
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.779

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5092
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.2269    0.1355   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -2.5420    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.6346    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.8435   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    1.2758    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.1274    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    2.5131   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837    1.5211    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    2.3855   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.0697   -0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7049    1.5673   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.4560    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.6250   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.5658   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    0.0787   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.7037    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.9689    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.9056    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -2.6091    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -3.1835   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    1.4270    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.8238    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.1135    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    2.5782   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    3.4183    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    2.0561    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    0.6290   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.8930   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    3.3667   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.0631   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.1829   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    1.8266    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.3321   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.6804    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.1186   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    2.7753   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -2.5453    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -3.6569    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -2.4552   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -3.6401   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.9695   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5092

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
85
77
30
84
22
91
68
61
35
75
82
23
86
87
45
60
34
42
70
71
58
26
72
49
27
55
88
56
59
14
51
78
19
79
57
54
63
89
83
73
90
64
25
65
52
33
48
20
46
8
38
40
69
41
31
47
24
67
29
18
53
7
36
12
5
81
13
17
16
10
6
32
11
66
43
39
28
76
21
50
15
62
37
74
44
9
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.14
11 0.3
12 0.06
13 -0.14
14 0.08
15 -0.15
16 0.57
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.28
3 -0.57
35 0.15
36 0.37
37 0.15
38 0.15
4 -0.73
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 4 10 11 12 16 rings
5 5 6 7 8 9 rings
6 13 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000013E400000001

> <PUBCHEM_MMFF94_ENERGY>
68.2768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 12396886409681807904
10411042 1 17761775469699691243
10493431 412 18410296887031531065
10670039 82 17903087956066920420
11370993 70 18336546010611168601
12107183 9 18263070030195212506
12390115 104 18269010798329681120
12403259 118 17604159155192171517
12403259 415 18118412752305295749
12403260 363 18266170832962651622
12633257 1 18334849520521010788
12788726 201 18048331229385423726
13140716 1 18337394953931428448
13583140 156 16805595958750350965
14123255 52 18337673014298018181
14142880 1 18334286604542096095
14178342 30 18187373159194520038
14787075 74 18272367573328459873
15209294 21 18408041818789743218
16087824 20 18411980287855111495
1741750 31 18342742896667910707
18186145 218 18127703625417214237
18915476 22 16988021413356371174
204376 136 18410578344870395225
20510252 161 18268996564576174674
20645477 56 18411144623217742628
21033648 29 18336814295738694616
21236236 1 18340767138686828631
212916 134 18341313532095017464
21524375 3 18341333310050130415
22182937 141 18342463663743289017
23227448 37 18412545426917546693
23402539 116 18197773516917387311
23419403 2 17058923571229054635
23557571 272 18059021695111379142
23558518 356 17971760123141080848
23559900 14 18202006487262107662
25147074 1 18264188292764537706
283562 15 18265046023714388131
335352 9 18337954477133781782
350125 39 18267027330666115921
3545911 37 18342744000928179876
4214541 1 18411136970013314944
474 4 18339923710241856841
474229 33 18410014330287278427
5104073 3 18408325458235150370
53917941 68 18338220614391602519
56633871 153 17829585298759879226
58807428 26 18187079534156178106
59755656 215 18268717113283155350
59755656 520 18409163286021467358
6327066 14 18335697213336030853
6333272 397 18337676308685653345
633830 44 17700140898474709605
7226269 152 18202278083692991488
7808743 9 18409729577802602384
7970288 3 8934703496809751496
9862522 239 18187358788333823893

> <PUBCHEM_SHAPE_MULTIPOLES>
389
10.08
3.4
0.84
7.58
2.05
-0.07
-7.59
-1.19
-3.21
0.33
-0.49
-0.09
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.922

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5073
  -OEChem-09031415243D

 57 61  0     0  0  0  0  0  0999 V2000
    9.1912   -1.7833    0.1494 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.6240   -0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.6400   -0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.0186    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.9340   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.7000   -0.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    1.3684    0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    0.2812    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.2594   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.2730    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.0153   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.9922    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.8058    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.5438   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    0.8902   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.6692   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.3053    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085   -2.2907   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -2.5340    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    0.1440    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -1.4136   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -0.1049    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.7450   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    1.6171   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    0.4267   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -1.5810    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    3.0703    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228   -0.0170   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -2.0600    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450   -1.2906    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.7190    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -0.5248   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.2098   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    2.3036    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.2110    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.0665   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.0019   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.0242    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    1.7618    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.5760    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.1661    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.8622   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.1567   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -3.0122    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716   -2.4610   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -2.5743    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607   -3.5008   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4029   -1.5978    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024   -1.3656   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568   -0.0793    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4543    0.7301    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -2.1901    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    3.2609    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.4531    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    3.6571   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    0.5857   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -3.0462    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5073

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
99
63
7
118
108
9
50
42
109
93
20
64
32
103
16
31
77
97
115
119
2
81
35
95
117
53
10
90
65
47
37
52
59
33
39
56
107
57
121
70
88
110
34
98
84
5
83
101
26
92
79
116
3
112
91
60
4
36
38
55
69
68
89
102
13
22
106
71
80
28
120
85
104
86
21
82
67
51
23
27
17
24
44
111
49
45
30
100
74
113
61
12
62
94
72
58
25
48
75
18
19
66
46
87
114
8
29
15
43
41
6
11
14
73
54
40
78
96
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
11 0.27
12 0.27
13 0.27
14 0.11
15 0.14
16 -0.12
18 0.3
2 -0.02
20 0.45
22 0.06
23 0.62
24 0.03
25 0.14
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 -0.57
30 0.19
4 -0.81
5 -0.42
52 0.15
56 0.15
57 0.15
6 -0.41
7 -0.62
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 6 acceptor
5 2 6 14 17 25 rings
6 17 25 26 28 29 30 rings
6 4 8 9 10 11 12 rings
6 5 18 19 20 21 22 rings
6 5 7 16 20 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000013D100000001

> <PUBCHEM_MMFF94_ENERGY>
51.9551

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17632856455689312180
100830 39 18410854318195038021
10299344 5 18409168818013054243
10595046 47 18334859424251573156
11135926 11 16988557966324480549
11315181 36 18334860524485783501
11386260 185 16298394591153433966
11524674 6 16630526263247322359
11646440 116 16056881329804297312
117089 54 17826520161026513931
11719270 70 17917993850283085334
11991303 11 14634880768089591808
12082328 90 18411698768583445213
12166972 35 18335142007430449836
12236239 1 18260267442963292757
125118 31 9727636111590327690
12539765 74 9583518746335734152
12592606 108 18409167680574928930
12741549 16 16845574232619254729
13673619 4 18059574728544821201
13782708 43 17988354970771998311
13885169 127 18411418380032993656
14118638 360 14924212799242492205
14178184 131 18058166305705721687
14251764 18 18410856568261632718
15131766 46 9006182740085390794
15183329 4 17530681000894781754
15198563 99 15358253776362503190
15352257 5 18412545422691365315
1577012 14 16153697683853841045
1818759 1 18202287987924349670
18608769 82 18342739650411405607
19301679 30 17845378739836626854
19841028 212 18266457591361891418
2026 5 18261952934697831850
21130935 74 18339921511994016114
21150785 3 17312821589239393010
21315759 40 18335708238490523597
21315763 28 18408605863796658596
21781051 124 17988652904327573694
21792938 703 17313677061163385067
21792961 116 17917429787426660053
22956985 138 17342113511692420806
23516275 137 18268449948479281002
23522609 53 18195276431637971897
23559900 14 18267859661712459313
23569917 315 18200603501825367806
23569943 247 17242722092498963138
23576562 1 13407658700110914207
249057 25 18261126161418531381
3004659 81 18408319974321145832
3178227 256 17132114658686468818
3383291 50 16702303473103852743
4073 2 17895481435740575146
4098825 35 18334294236435294961
4107672 100 18187921738952396733
4339292 15 17917419957216814711
439807 62 18411982481111321483
44389302 135 18342171112959461074
45377200 153 17386575790329187923
4625314 4 18334012809373397685
5283156 175 18334296474492901997
5937810 71 12613021766036468167
67123 10 18409449202875284292
9831232 110 18267307535008130654
99344 41 18338234865077831050
999808 66 18114752624589496107

> <PUBCHEM_SHAPE_MULTIPOLES>
578.45
29.28
2.4
0.94
10.03
0.2
-0.13
16.32
-0.03
-2.4
-0.16
0.46
-0.16
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1255.888

> <PUBCHEM_SHAPE_VOLUME>
317

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5037
  -OEChem-09031415243D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.2393    2.0791   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.3742   -0.0565 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6735   -0.1148   -0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    0.8227    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.1443    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.1580    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    0.2888    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.8616   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.0880   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -2.2987    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -2.4259   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    0.3885   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.0530    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.3081   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.9300    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    1.5081   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.7299    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.4893    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -0.7526    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.8352    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -2.4812   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -2.1290    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.2214    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -3.4050   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -2.3164   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -2.4265   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.0175   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    1.4247   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.2033   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    0.9701    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    0.6605    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    2.1190    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    2.1151   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -1.8811    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    2.4548   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.5203    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.6450    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
12
7
16
17
6
10
9
4
2
18
5
11
15
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.37
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.49
20 0.4
3 -0.16
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.87
5 0.11
6 -0.04
7 0.37
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 cation
1 4 donor
3 7 12 13 hydrophobe
5 2 3 5 6 8 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000013AD00000001

> <PUBCHEM_MMFF94_ENERGY>
64.4905

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340199790987713055
10967382 1 18410293579990927282
11132069 177 18410855468818349266
11471102 20 18335416864051668788
12119455 92 18410288107843902694
12236239 1 17917709064060363237
12251169 10 18334576828446088674
12403814 3 17822007623254603965
12592029 89 18261675874398173906
13140716 1 18338519749809733945
13380535 76 18412265017103476047
13583140 156 16950277408447132009
13675066 3 17313106353918381401
13760787 19 18187651348979756370
13760787 5 18409445873626822429
15196674 1 18337111275910281874
16945 1 18337400322492563046
17349148 13 18341890770898184343
200 152 17561079219873164479
204376 136 18410015429356015467
20645477 70 18408604725799104078
21033648 29 17749373872070553789
21267235 1 18334583400067915418
21524375 3 18413106143266421234
22182313 1 18127999514320722439
23184049 59 18334018280465114429
23402539 116 18272645732210577477
23463225 33 18407761452004259182
23559900 14 18413109472694068746
2748010 2 18269014079352879863
335352 9 18410013213400745902
34797466 226 15626220260277234961
34934 24 18334571391197047880
350125 39 18193283116430690795
3545911 37 18407762547300040976
4072396 5 18337097973906040394
42630746 31 18272374118447104047
474 4 18341616975618489123
5104073 3 18262514918235203840
537710 114 18411703192362934064
58051976 100 18334296521674115404
633830 44 18202009798006484469
69090 78 18411132541448378150
9709674 26 18341618070693082118

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
9.68
2.09
0.89
1.28
0.89
-0.15
-3.47
0.91
0.08
-0.19
0.59
0.06
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.597

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5035
  -OEChem-09031415243D

 61 65  0     0  0  0  0  0  0999 V2000
    4.0189    0.3111   -1.9135 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.0574    1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.4367    2.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -4.5966   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    6.0780   -0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -0.3140   -0.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -1.5546   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    0.1670    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103   -1.3484   -2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4324    0.4298   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -0.8099   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -0.5152    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.8889    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.7894    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.1693    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -1.3872   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.8282   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.2652   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.2489    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.0328    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -0.9880    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.3234    2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.7169    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0522    2.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    2.1856   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.6278    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -2.3384   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -3.6943    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -3.5488   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    3.2066   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    2.4667   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    4.5158   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.7760   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    4.8005   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -2.3677   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313   -1.8877   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271    1.1062    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1217   -0.5565    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844   -2.2965   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741   -0.6463   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883    1.2571   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4433    0.7435   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029   -1.5823   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176   -0.5716   -2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.4078    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -1.2831    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.8436    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -0.0893   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -1.3781   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.1689    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.8941   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.3116    3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.7615    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -2.2221   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -4.6392    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    3.0011    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.6810   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    5.3096    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.9845   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -4.3235   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    6.0919   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  1  0  0  0  0
  4 60  1  0  0  0  0
  5 34  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5035

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
37
34
38
66
69
23
82
27
56
77
50
67
39
47
20
70
68
28
9
25
88
55
61
41
44
48
54
29
75
31
10
76
18
15
49
30
73
79
3
19
22
72
33
17
42
89
4
74
36
85
21
60
12
81
43
86
40
14
24
51
5
84
13
80
32
58
52
45
63
8
2
78
57
87
59
83
16
7
62
46
65
71
6
64
11
53
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.08
12 0.27
13 0.28
14 0.08
15 -0.09
17 -0.01
18 0.04
19 0.09
2 -0.36
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.05
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
4 -0.53
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.45
61 0.45
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
5 1 15 16 17 18 rings
6 14 19 21 22 23 24 rings
6 16 18 26 27 28 29 rings
6 25 30 31 32 33 34 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
000013AB00000001

> <PUBCHEM_MMFF94_ENERGY>
93.9643

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10985338 8 16448435214384357852
11115154 58 18263653878504869480
11135609 149 18340193116592464420
11386260 185 18408036325785340325
11720765 8 18410015433593278720
11966995 178 17895185611800367661
12166972 35 18130510751470028067
12788726 201 17537460435294540586
131258 38 17418081127354258238
13782708 43 16773506764356560023
14068700 675 17916593024881682330
14068700 686 17468773230515807211
14537116 161 17894906309612827215
15001296 14 18189322645741471517
15082195 135 18411418453537892553
15530120 55 18055625364724561751
15684393 108 18056749061514343111
16988056 13 18261964032534297220
19311894 1 18048877386286334117
20775438 99 18265605666589977115
21033648 29 16733543952976467945
21304303 282 17050199079844371596
21362857 166 18128798920100035823
21895439 516 18338512054516334215
21968339 14 18269275840366606216
21987440 362 16738350046423321796
22899556 56 17615081592655926328
23559900 14 18336275616650283723
376196 1 17610907072747606344
3918712 181 15864060001928002407
4066623 53 17967811601082397732
44317340 157 18264496247152767635
508180 173 17968664822016381337
513532 50 18041558151837611984
5223283 242 18334867082510233619
58902169 19 18271818865702922345
59025328 239 18269289992916024234
59682541 52 18409169917836152527
6677587 24 17977358832007621085
6697151 62 18335422339697557082
9658208 31 16660649600319375299

> <PUBCHEM_SHAPE_MULTIPOLES>
675.1
18.9
5.87
2.51
57.02
7.89
-1.09
-13.44
13.8
-13.28
2.95
1.03
-1.01
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.349

> <PUBCHEM_SHAPE_VOLUME>
369.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5011
  -OEChem-09031415243D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.8658    0.0964   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.5175    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.7357    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.2249   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.8235    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.1399   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.8343    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.3139   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.6000   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.5179    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.7616   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    1.8213   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -1.5702    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.9529   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.3803    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -0.1173    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.9337    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.6076   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.8619    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.3423    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.5748   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -2.1494   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    1.2841    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.4592   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.4709   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    2.4219   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    2.8246   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -2.5694    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    1.9376   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -2.2211    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    0.0344    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.84
10 0.31
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.37
5 0.37
6 0.27
7 0.27
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
3 1 3 8 cation
6 1 2 4 5 6 7 rings
6 10 11 13 14 15 16 rings
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000139300000001

> <PUBCHEM_MMFF94_ENERGY>
50.8711

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272649065268625551
10616163 171 18272089460784154399
11132069 177 18412538791277223368
11471102 20 18261110790109509684
11578080 2 18128227095947816489
11806522 49 18410290349816753102
12032990 46 18335140843619977596
12107183 9 17693946189280162771
12236239 1 18343866623885544113
12251169 10 18343303651914025769
12670546 56 18059569213379259009
13167823 11 18342457053867787007
13583140 156 15338824344409554230
13675066 3 18333454244111905113
13760787 5 18040720268533023164
13862211 1 18334008368445733290
14144814 61 18411983563627527427
14251717 144 18335417989122155678
14252887 29 18272378538100339750
14289901 80 15841551877092741708
14576447 43 18268422602215914679
15196674 1 18410292505879773188
15375462 189 18334854991786872922
15442244 35 18411702045537873353
15536298 74 18342457066921377016
16945 1 18187649128487036596
17357779 13 17604132792635131085
17834072 33 18342175595907278860
1813 80 17968671418900810806
18186145 218 17240199941172377979
18522853 276 18342738524470357217
19422 9 18413672413224112230
200 152 18343014515258939175
20279233 1 16660363688129503819
20281475 54 18409163328976265358
20645477 70 18333730204287440462
20871998 22 18268997483989235422
21267235 1 18411146830736259982
21501925 9 18410568492225896256
221490 88 18117283772579802291
22485316 2 18410853252525625093
2255824 54 18335143149996518060
22646028 1 18343017804887448151
22646028 28 18411980269319240991
23402539 116 18341325626248142902
23402655 69 18408884014326043029
23463225 33 18411420604836251798
23557571 272 15697735730663337601
23559900 14 17989199365315872512
26918003 58 17749109984799621760
2748010 2 18118955898391154220
2871803 45 18186515475947953310
42 15 18411703175145719345
4214541 1 18412545388452731825
474 4 18117559754567946700
5104073 3 18412545418211321363
573450 72 18131631171272550443
602551 16 16056588923761369750
7364860 26 18269271429888509880
77779 3 18413109463376205411
83771 10 18334573516878740276
84936 182 17984142844415794672
9709674 26 18413395340668637991
9981440 41 17330266680959857729

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
9.01
1.71
0.77
3.05
0.11
-0.01
-1.97
-0.5
-0.49
0.12
0.35
0
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.97

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4994
  -OEChem-09031415243D

 25 25  0     0  0  0  0  0  0999 V2000
    1.3246    2.0543    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.3419    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.5670   -0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.1784    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7819    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.0573    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.2380   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.1345   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.9511   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.4529    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.5777   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.7107   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.7605    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.1465    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    0.6228    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.0309    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6429   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.0003   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -1.3660   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.4380    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.2389    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.5643    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5173   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.2328   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.1505   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 -0.14
12 -0.04
2 -0.57
23 0.37
24 0.15
25 0.15
3 -0.54
4 0.12
7 0.57
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 9 hydrophobe
6 3 4 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000138200000001

> <PUBCHEM_MMFF94_ENERGY>
26.5066

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 15739736224208441821
12423570 1 8097173818900830097
13024252 1 10086777187993717854
137420 1 14720993019870389174
15557651 10 12108351361371501134
16945 1 12325657684027891470
21922407 69 15214410128702840029
5084963 1 17183343361750389024

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
2.18
1.86
1.81
0.92
0.05
0.12
-0.57
-0.44
-0.22
0.29
-0.51
0.45
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.807

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4992
  -OEChem-09031415243D

 44 45  0     1  0  0  0  0  0999 V2000
   -5.2816    0.1614   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.0999    0.6152 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4993    2.6841   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2089    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.3519    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.4370    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.1714    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.1688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.1283    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.0385    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.3740    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.7688   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.7827    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.2000   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -1.0406    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    1.3718    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    0.1645   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -2.4183   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -3.3761    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -3.5320   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    1.4063   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.4327   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.2069    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.4090    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.5803    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.0759    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -0.6472    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -1.9831    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    2.3200    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    1.8597   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    3.6051   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.9953   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    1.9803   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    2.7415    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    3.7437   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.3585   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.9843   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    2.3412   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -2.5015   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -4.2139    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -4.4919   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    2.0295   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    1.2049   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    1.9312   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4992

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
158
155
84
154
167
131
106
58
115
111
77
138
174
99
33
165
107
182
151
20
128
173
166
116
176
123
142
27
70
102
105
43
127
163
71
82
184
139
150
180
121
57
86
110
134
133
66
95
47
147
83
109
69
125
48
39
28
62
68
137
186
149
50
143
103
76
187
114
146
26
181
14
98
129
170
10
25
60
120
51
40
164
159
177
124
135
74
172
183
93
36
130
140
118
160
101
144
112
65
55
119
156
126
67
152
92
37
31
5
81
122
78
30
113
108
46
56
136
73
179
161
8
45
97
61
59
21
100
175
34
153
178
80
87
148
23
169
96
11
42
145
75
88
7
49
94
63
157
53
117
104
52
171
90
19
12
132
16
18
24
17
89
168
44
35
4
162
91
29
22
6
32
79
2
64
9
15
85
141
38
54
13
3
41
185

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.16
2 -0.84
20 -0.15
21 0.28
28 0.15
29 0.15
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
5 0.37
6 0.27
7 0.51
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 cation
1 4 acceptor
6 4 9 14 18 19 20 rings
6 8 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000138000000001

> <PUBCHEM_MMFF94_ENERGY>
78.5311

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18046919444182413452
10764073 3 16229941062939818304
10871710 139 15812018260369012828
12553582 1 17835821710751708258
12730499 353 18409738386890815723
12788726 201 16966342089362585330
13052359 8 17908986844301638170
13257819 37 17976839884294483172
133893 2 18197520470798012410
14251764 30 9222693101674503800
15163728 17 17969520353425641388
15502722 9 18413396431689869232
15842332 3 17631188389397353361
20197701 30 18270115855045118344
20369508 70 18190457156287797403
20554085 129 17916003811451302840
20567600 347 18339927133636746810
20600515 1 17477185151587519960
20645477 70 18343300336748146343
20671657 53 18052821347052585515
21033648 29 13624627545891545469
21344244 246 18131080316437944542
21521239 73 17775575255977670788
21524375 3 18266744773784869296
22182313 1 18042144157671441915
22393880 68 18340779203355393726
2255824 54 18340772528886908218
22907989 373 17330299653797666156
23114952 82 18409449154902708805
23366157 5 18261961747568912986
23419403 2 17097743843756509686
23557571 272 17386587850238079731
23559900 14 18341325592041723267
23598291 2 17986968357607704649
25147074 1 17702957920057918281
3004659 81 17987510417103812215
312423 11 17987807306754928793
4017518 198 18130794504050628102
4280585 95 17982176626100253078
46194498 28 18338791200902377837
53777708 50 18200880556884338249
59755656 215 18407758119178605780
60123966 16 18191286205561863181
6025842 7 18413101758458051663
6138700 20 18340498768836973726
633830 44 17343538697172152080
67856867 119 18410282597437824315
7364860 26 18341896255756219746
81539 233 18410857702422863198
9709674 26 18411136901341616523
9981440 41 18189896589835043090

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
9.73
4.05
1.33
11.19
1.67
-0.2
-6.96
-3.5
-6.99
-0.84
-0.21
0.12
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.886

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4977
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -3.6483   -0.7720    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    2.2442   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.4652    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.5988   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -1.0174    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.3768    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -2.3345   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -0.0739   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.1200   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -1.1568   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.4378    0.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3748    1.2848   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -1.9631   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    0.2797    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    1.1836    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -2.1964    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    2.7207    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -0.5217   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    1.0248   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0266    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.6308   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    1.4013    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    2.1286   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.5779   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.9260    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.8042   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.7750    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.5035   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    2.8170   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.8471    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.5313    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
4
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.29
11 0.28
12 0.71
13 0.04
14 0.69
16 0.3
17 0.3
2 -0.57
21 0.15
3 -0.57
31 0.4
4 0.05
5 -0.42
6 -0.42
7 -0.57
8 -0.24
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 4 7 13 cation
5 4 7 8 10 13 rings
6 5 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000137100000001

> <PUBCHEM_MMFF94_ENERGY>
25.686

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339643347898994175
10411042 1 17547290000111532775
10967382 1 18411131416383140076
10980938 120 18409730694108548550
11132069 177 18271796926234228098
11471102 20 18338510846606195389
11471102 22 18334588948764683459
12251169 10 18411698807047915283
12382932 28 18340198704281495626
12390115 104 17764603400995619072
13140716 1 18193549185154170960
13172582 1 18411978044420654175
13380535 21 18264495159713833742
14178342 30 17979621652765097960
14790565 3 18337402629339147644
15442244 35 18412822477925052351
16945 1 18337941364139353116
17844478 74 17821726122175721733
18186145 218 18272652337611562703
21029758 27 18262522468682246926
21501502 16 18194958780182323270
21524375 3 18201719595893591911
22094290 62 18412824694201737729
22182313 1 18194106427159229492
23184049 59 18411419484023847725
2334 1 17833260197020267700
23463225 33 18409728452130332373
23557571 272 14045739353105676249
2748010 2 18050833443420441956
7832392 63 18342171210898702430

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
6.45
2.66
0.77
4.31
0.32
-0.04
1.25
-1.7
-1.68
0.1
0.4
-0.07
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.982

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4946
  -OEChem-09031415243D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3581    1.4556    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.1026    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.4295   -0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6406    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9583    0.1243    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.8633   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0654   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -2.4291   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -2.5496    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.1880   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1069    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.1304   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    2.0229   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7438    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7205   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.7898   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.2112   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.8132    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -2.0465    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.1250    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3051    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.0928    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -2.0562   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.0381   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.7758   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.1533    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.5030   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.2850   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.9438   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.3858    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.6358   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2320   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    3.0701    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    2.8889   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.5899    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.5582   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.4448   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -1.4125   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.4642    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -2.8792    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4946

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
53
60
64
88
126
95
111
117
82
85
98
34
91
114
101
115
107
44
50
23
86
49
105
8
80
51
35
32
72
127
113
71
120
55
106
84
93
108
110
13
123
109
10
81
54
47
78
69
124
42
128
118
20
52
41
19
38
26
122
94
67
46
92
12
76
31
68
83
24
112
102
48
59
61
45
125
16
129
37
119
17
43
25
77
30
104
18
11
96
116
66
70
58
65
27
99
79
100
40
121
9
97
36
3
74
56
15
73
7
22
28
103
29
39
1
14
62
57
90
6
63
89
21
33
75
87
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.36
3 -0.9
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 15 16 rings
6 11 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000135200000004

> <PUBCHEM_MMFF94_ENERGY>
48.1445

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16891779863723744569
107951 10 15463869315572570790
11137873 295 18271528589467517535
11322862 65 18114178580387122877
11582403 64 16608487621546417140
117890 22 18338804514800192159
12202030 40 18410300219762635500
12363563 72 17842837725066881342
12553582 1 17909275684994469034
13533116 47 18131080367808636259
13544592 145 18335697192166772453
13583140 156 17202488973484293169
15635459 17 18410293639904542514
15848702 151 18339643460069446723
19049666 15 18337100181503678953
20645477 70 18130494293086518612
20693207 138 18409170974207969716
21285901 2 18116421717294074303
22182313 1 18187638137860956835
22802520 49 18333725836405771289
23557571 272 18114459049924943061
23559900 14 18260257543411718180
2748010 2 18334573581160727595
5262128 65 18128814149409786814
7097593 13 13398070804387529238
7987 15 18338254716026127178
81228 2 17967817162959726129
84936 31 17845934129940627906
9709674 26 18335692853875114068

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.87
3.16
1.81
1.95
0.42
0.25
3.08
1.32
1.11
0.1
0.42
0.11
3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.704

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4943
  -OEChem-09031415243D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.0014    1.9782   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.6448    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6452    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0834   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0829    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6142    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.4783   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.4778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.3535    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.3539   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.3540   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.3540    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1755   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    1.7288    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.7281    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.0441   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.0433    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.6951    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.9694    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    0.5801    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.5845   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9680   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.6952   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.6938   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.9730   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.5777   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.5777    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.9731    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -0.6937    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2616   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.2874   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4943

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
16 0.15
17 0.15
2 0.14
3 0.14
30 0.15
31 0.45
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 9 10 hydrophobe
3 3 11 12 hydrophobe
6 4 5 6 7 8 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000134F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.2884

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334856104077900745
10980938 120 18339081484598640091
11132069 177 18411692201372350736
11206711 2 18193271012712132839
11543360 7 15697709402186595937
12382932 28 18410570703880898370
12423570 1 11957147712189346771
124424 183 17313370215297638009
12491281 212 16702036257006666195
13380535 21 18338813263548581159
13380535 76 18410846668330633059
13538477 17 18041276668766845442
13705890 14 15267340734370058284
14289901 80 15719402770892451889
14897335 6 18340193146388482422
14993402 34 18409166640411952893
15309172 13 18409453587409029195
15310529 11 16732984253637997756
16945 1 18410575088958163140
17846911 113 18340474621575981976
18186145 218 18131635573260717736
193761 8 17689717884140005633
20645476 183 17749398121555795710
20653085 51 16773806899931891883
22802520 49 18058748956409514870
23235685 24 18410859858174731364
2334 1 17978227493216527652
23402539 116 18201995504603418388
23402655 69 18267285566376674253
23463225 33 18260823774593442698
23493267 7 17603875450821115168
23559900 14 18271256006218016972
2748010 2 18123468551129050428
276578 36 18341060631045291770
3071541 236 18263351645967164986
369184 2 15936405658646914308
528886 8 18411418418687407074
53812653 166 18343580767488355866
63268167 104 18341887451262984923
6333449 129 18271803583307098706
7364860 26 18057319479555950702
81228 2 17979070818635402275

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.58
1.68
1.11
0
0.71
0
-1.74
0
0
0
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.106

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4939
  -OEChem-09031415243D

 65 68  0     0  0  0  0  0  0999 V2000
    4.2850   -0.0460   -0.8537 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.4422    0.6262 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2373   -5.1812    1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.8915   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -0.0946    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    0.1188   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.3368   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -0.2722   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.1340   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.2804    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    1.4268    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -2.5194   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.6650    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -1.6819    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.5910   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -1.8498    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -0.6799   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.9116    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -2.7826    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -3.1826   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.7659   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -0.7022   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -4.0768    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -4.2771    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    1.7059   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119    0.4718   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    2.5463    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    2.4664   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    3.7439    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.6639   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    4.3028    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.8658    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.8631    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -0.6949    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    0.0873   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.4175   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -1.2518   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.4434   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -1.2443   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    2.0128   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.3299   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.8647   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.6193    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.0346    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.5524    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    2.3076   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.4507    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -3.4270   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -2.5203   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.6703    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.7170    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -3.3968   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.7500   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -1.6420   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -5.2817    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    0.4031   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    2.1234    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.0140   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    4.2417    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    4.1048   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -6.1211    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -5.0361    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    5.2365    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    3.7903   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.8445   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 25  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 51  1  0  0  0  0
 20 24  2  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 22 26  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 63  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
4939

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
4
12
5
8
7
9
10
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -1.01
10 0.49
13 0.36
14 0.36
19 -0.15
2 -0.21
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 -0.15
25 0.1
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.9
30 -0.15
31 -0.15
4 -0.9
5 0.5
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.5
60 0.15
61 0.4
62 0.4
63 0.15
64 0.4
65 0.4
7 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 cation
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 14 16 19 20 23 24 rings
6 15 17 21 22 25 26 rings
6 18 27 28 29 30 31 rings
6 2 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000134B00000001

> <PUBCHEM_MMFF94_ENERGY>
157.1531

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18260827069313575973
10190108 129 17692285982942457089
10290309 65 18336561481489933938
10675989 125 18193835942640033510
10693767 8 17986372439744165943
1100329 8 18340494464404050025
11115154 58 17275095129768340657
12035759 4 18122065295219204875
12293681 160 18270959042460446489
12788726 201 18270681957346260176
13140716 1 17834402597769969043
13149001 5 18339636862377051469
13642711 20 18192976137231607493
13911987 19 18335708182756078349
140371 6 18271817851631977136
14725015 67 18048874396862625498
14790565 3 18265899064438502129
14955137 171 18268449983180936241
15324884 4 17843967181544157442
15351339 4 18338790105358747465
15420108 30 16826999859840283600
15775530 1 17836924868990763329
19591789 44 18336825411841218995
20600515 1 18196909206568003152
20715895 44 18261107427108172668
20775438 99 17623538228231535503
20905425 154 17689997155714130025
22182313 1 17758947509124274507
22440779 20 16738371967999261738
23557571 272 18342463681693115832
23559900 14 18270395139377823512
23572383 38 18271809064360413644
283562 15 18197218049023725400
3027735 51 17977103461710350852
3178227 256 18337687364638134721
350125 39 18408603695660983337
394222 165 17677607553950113363
4280585 95 18265324179108172816
484989 97 18191021408328426911
5283173 99 18337106869221218572
6371009 1 18048313350159691882
70251023 43 17913194645205360911
9709674 26 17979630461637552665

> <PUBCHEM_SHAPE_MULTIPOLES>
618.04
9.91
6.19
1.41
7.73
2.78
-0.07
-1.24
5.65
-1.86
-2.4
0.42
-0.67
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.979

> <PUBCHEM_SHAPE_VOLUME>
335.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4935
  -OEChem-09031415243D

 47 47  0     0  0  0  0  0  0999 V2000
    1.5215    0.4055   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -0.2906    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.6183   -0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -0.2737   -0.5186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -2.1740    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -0.5524   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    0.2730    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -1.4870   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.7252   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    0.6259    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -2.5552    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.9856    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.4499   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.1144    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -0.8024    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.3668    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    1.9024    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797   -0.0405   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.4669    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606   -1.1091   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -0.9151   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -1.0416    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -1.2355   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    1.2152    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.3668    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -1.8760   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.2853   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    1.4506    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.1810   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -0.2569    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    1.2080   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803    1.2408    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.8356    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -2.2953    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -3.4687   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.1049    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    2.9604   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.9510   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.0585   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    2.1944    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -2.1007   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -1.0953    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1988    0.0557   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2483   -0.9672   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4679   -1.6953   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -2.4961    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.8338    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4935

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
50
18
61
8
59
45
22
53
56
17
57
20
43
10
34
29
39
31
52
13
37
28
32
16
14
47
38
54
26
7
58
48
1
41
21
9
11
27
6
60
30
25
24
3
42
4
15
36
33
12
23
35
19
5
46
55
40
51
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
12 0.09
13 0.63
14 0.08
15 0.1
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.36
3 -0.57
36 0.15
37 0.15
4 -0.81
40 0.15
46 0.4
47 0.4
5 -0.9
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 12 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000134700000002

> <PUBCHEM_MMFF94_ENERGY>
60.0435

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16558745754212445944
12516196 113 18273215300808893736
12555020 224 18334858346789593319
12596602 18 17274827921949911274
12670543 26 18186235131080326773
12838862 33 18261657255825552714
13177829 20 16271923852244886217
13288520 33 18411141320783758173
13533116 47 18272651285376671984
13668630 136 18410011053032390783
13685833 64 18343866618999817562
13862211 1 18412266125336569471
14251752 14 16805316700039718007
14251764 18 18130792273548622904
14933364 13 9223228551056920946
15048467 5 11530476736478975071
15183329 4 16226046665146109766
15690457 1 17846493760216853527
15706992 2 12901828256511080343
1768 124 17918275341949334214
17834072 8 17894628175951756663
18006028 8 18412544327216235417
1813 80 17385450899718079348
20526848 3 7925912591053077783
21095086 128 16845861191973497260
21130935 74 18060141994465627306
21267235 1 18336276681711910643
22079108 93 14764624209761773550
2215653 11 18260831505297244011
22224240 67 17489585684460043014
23402539 116 18343303657016452445
23559900 14 18337107985733653585
3004659 81 17894919525200705868
3014063 24 18202281394563936007
335352 9 18335139821845035741
3383291 50 18334300902763168115
34797466 226 16988569030851570788
4325135 7 18261116296932998604
4340502 62 14476965579408709252
5104073 3 18200030621980521368
559249 180 18189336779581770656
5758199 1 9223232957988869973
59682541 35 18200869678175036040
59682541 52 14490466440379991554
59755656 215 18187363216387440923
6138700 20 18408605838538466631

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
20.07
2.14
0.88
2.09
0.1
0.07
10.12
3.05
1.06
0.05
-0.35
0.18
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.92

> <PUBCHEM_SHAPE_VOLUME>
240.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4934
  -OEChem-09031415243D

 57 59  0     0  0  0  0  0  0999 V2000
   -0.6271    0.8245    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.6459   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.3572   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.1613   -0.3161 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9247   -1.1030   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.2030    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.1438    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.7195   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -2.1121   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869   -0.7155   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    2.4859    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    0.6354    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.1195    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.1798    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.4558    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.2592    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.1364    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.5858   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.6763   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.2932    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.5049    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -2.9222   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    1.5686   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -3.6270    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    3.3943    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -3.9411    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    2.9264   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.5493    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.4427    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.6301    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.8532   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    0.9825   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.6289   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.0005   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -3.0377   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.8256   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -2.4191   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.6413   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -0.2664   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.1213   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    3.2711    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    2.7454    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    2.8215   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    1.3965    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.4135    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189   -0.2339    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.6556   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.7725    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.3388    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -2.0641    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.8860    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -3.1753   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.2108   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -4.4202    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    4.4520    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -4.9792    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    3.6189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
26
44
22
47
40
38
45
33
48
35
41
29
1
20
50
11
36
34
51
27
32
7
13
52
17
49
39
43
14
15
23
37
53
12
4
8
46
25
28
30
10
9
56
2
31
54
18
6
21
55
5
42
19
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
13 0.28
14 0.35
15 0.66
16 -0.14
17 -0.14
18 0.08
19 0.08
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
4 -1.01
5 0.5
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 0.5
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
3 5 9 10 hydrophobe
3 6 11 12 hydrophobe
6 16 18 20 22 24 26 rings
6 17 19 21 23 25 27 rings
6 2 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000134600000003

> <PUBCHEM_MMFF94_ENERGY>
136.5002

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335700597806981528
10411042 1 17832429692259237362
10462674 125 10299252548922361093
10595046 47 18342175583645089957
10693767 8 18129673981026446622
11315621 136 18411697673219513766
11475781 23 16588844812810230703
12107183 9 17838060304057585481
12730499 353 18334871536201344272
12788726 201 17417263017825567769
13009979 54 17485655858077182978
13167823 11 18342457015566366287
13533116 47 18413383233899089735
1361 2 18192429890432782453
13631057 29 18055067920555722791
13692114 37 18125707131629971970
13726171 33 17274276035890585361
13955234 65 18409170983035235722
14528608 73 18339079397007508269
15250474 111 18272080591961232215
16993438 75 17827641670906976811
17349148 13 11602817995294243433
17809404 112 16588013620342170183
17818456 19 17628639648403727601
17844677 252 18339648837025752829
18681886 176 16988843895483125436
19319366 153 18341604979601083094
20645477 70 18334853887869592338
21049683 118 17905300164734395200
21054139 6 18270110339943256478
21796203 349 17903947472699630594
22393880 68 18342460330822397556
23516275 137 17486808326373215847
235170 7 17822279185346406535
23522609 53 17844832385563446033
23559900 14 18269261383585029723
238 59 18409736166445789546
239999 70 18344148085745673430
24771293 8 18270672083849742010
3737641 26 18336270037339936325
4073 2 18334864956633180699
484989 97 18192445262822244362
497634 4 18343584079826513085
5312544 6 18411980277840668942
5912855 24 18342747342903392627
6442390 28 18263643038539995340
8272917 22 18411144602038454640
9709674 26 18335703815032814291

> <PUBCHEM_SHAPE_MULTIPOLES>
533.06
13.08
4.24
1.27
14.59
2.25
-0.01
-3.23
-2.63
-6.19
0.5
1.26
0.05
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.196

> <PUBCHEM_SHAPE_VOLUME>
298.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4932
  -OEChem-09031415243D

 52 53  0     1  0  0  0  0  0999 V2000
    3.0142   -0.0693    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    2.0675    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.1078    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.9365   -0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    2.1606   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4915    2.8331    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7589   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    3.5280    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.2845    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -0.0229    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    3.6190   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8713    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.3667    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.0323    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.3132    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -3.1956   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -2.1866   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    4.2536   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.0151   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -0.2264   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6695    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -3.5107   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.4954   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -0.9386    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.8515   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    2.7883   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.2734    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    3.8295    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.3615   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.7770   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    3.4961   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    2.9162    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    4.5311    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.6944   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.0427    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.7334   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.4268    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    4.2240   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.6261   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -3.6234    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    1.6692    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.8197   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    4.3171   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    5.2660    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    3.6596    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.0490   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -0.7424    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -5.0477   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -4.1506   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -0.4280   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -1.2165    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -1.0612   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4932

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
202
90
151
97
195
15
68
103
21
179
79
203
175
211
86
154
69
62
13
124
168
152
182
185
117
198
158
180
148
36
30
170
178
94
66
130
213
40
93
33
215
197
7
42
99
128
116
22
129
39
16
153
172
26
207
114
35
100
162
63
61
194
81
118
111
160
89
32
27
44
113
134
123
146
199
53
133
205
104
75
37
11
87
122
155
166
135
163
161
92
186
190
184
143
126
38
24
59
200
95
110
41
208
171
12
52
219
147
51
127
159
112
109
125
188
91
54
98
187
25
138
183
209
5
201
88
31
73
46
64
150
196
142
204
71
121
164
74
167
120
156
45
20
206
169
17
29
60
55
50
136
218
193
56
220
165
217
212
101
14
8
9
132
189
192
83
144
4
85
72
140
10
57
47
80
102
173
174
18
76
19
96
177
48
214
28
70
131
65
82
107
119
149
105
176
77
34
157
106
210
6
49
78
191
139
67
43
108
181
3
137
2
216
84
115
141
23
58
145

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.14
12 0.09
13 0.08
14 0.42
15 -0.14
16 -0.15
17 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
31 0.36
4 -0.9
40 0.15
41 0.4
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.28
50 0.15
51 0.15
52 0.15
6 0.27
7 0.28
8 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 12 13 16 17 19 22 rings
6 15 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000134400000001

> <PUBCHEM_MMFF94_ENERGY>
57.416

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18271806774710335197
11578080 2 17485618512946232456
12730499 353 18338527442075588243
13402501 40 18115302401087124125
1361 2 18339641273625196447
14114211 80 17832736794667350405
14681490 219 18410008845266427813
15081414 286 18335990843228242901
15483637 11 18193276282695377757
16728300 4 17680674135662908800
17844677 252 18340774741533361971
17909252 39 18340210678798055390
1813 80 18129113229605546527
1979834 28 18339076102667248816
19930381 70 18337392742080806125
20101258 96 18121518864169031219
20775438 99 17761169321249563621
21285901 2 17968088746405312357
22113638 7 17977101584952216420
23559900 14 18411139138534722995
3014063 31 18408321081763929213
3060560 45 18341054124618094542
3737641 26 18412830157432176821
4144715 1 18334307453257388569
474 4 18339924942902713251
5281201 14 18337392634717628063

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
10.91
5.64
1.14
13.14
3.8
-0.02
-3.77
1.1
-5.01
1.28
0.74
-0.14
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.031

> <PUBCHEM_SHAPE_VOLUME>
282.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4930
  -OEChem-09031415243D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.6445    1.0706   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    0.3355    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.1571   -0.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    0.1225    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    0.9508   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.6553    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -0.2715   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.4819   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.9775    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.5622    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -2.0608    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -0.3708    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.7859    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.7056   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.3518    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.8973   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.8707    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.1663   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.1704    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.8662   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.5835    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    1.2735    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.0700   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    2.9352    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -2.7842    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.1337   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -2.3994    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909    0.6314    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -1.0893    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.4375   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    2.6023    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -2.5224   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    1.1766   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    1.1403    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -2.8487   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.0207    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 33  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4930

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
31
37
13
17
38
39
9
34
20
33
12
23
6
16
14
42
2
18
40
10
22
19
32
36
27
26
7
28
30
11
15
5
35
3
21
24
29
41
4
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.9
22 0.36
23 0.15
24 0.15
3 0.42
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.27
5 -0.14
6 0.27
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 6 11 12 hydrophobe
6 5 7 8 9 10 13 rings
6 8 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000134200000001

> <PUBCHEM_MMFF94_ENERGY>
36.6584

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 12613294449062130456
11796584 16 17534327952178685098
12032990 46 18339923714979766868
12236239 1 16845288354377612557
12251169 10 18131914879452828967
12596602 18 16487252213908576659
13464513 79 18407760348287341562
13675066 3 17703504419975430464
13685833 64 18261399970790533483
13740256 8 18411140216919004402
14252887 29 17775008951433231742
14341114 176 18272377472837479449
14386348 63 18333450941387419563
14790565 3 17401489741493425652
15375462 189 17775276158423096392
15422964 175 18270402681113106732
15475509 84 17703799067696382505
15527383 91 18343865524110406097
15885798 251 18410015420734588369
16752209 62 15936397940954894669
16945 1 18129363970102027292
17959699 21 8574717896754239263
1813 80 17530969098610920509
18785283 64 18266452303692472032
19141452 34 18410576215078611571
19862831 5 13912326784769704257
200 152 18131625682457378749
20028762 73 17988638636072384751
20261772 1 17989484138790686094
20281475 54 18336271210219150029
20374829 77 18040151821153429147
20645477 70 18335982046950201729
21041028 32 18059856125748065712
21267235 1 18271531901620759534
21673915 165 18269833284435535479
221490 88 18336833103283601467
23402539 116 16226043362400681109
23557571 272 17676200269108327436
23559900 14 18410570734415460097
26918003 58 18272370884600201521
2748010 2 17769642123883609596
2871803 45 18040432174711269387
31174 14 18340763827393936240
316301 35 18188208809406441531
3286 77 18411703196652496689
3421961 26 18413388756599447664
4047638 21 10663820775838204272
4214541 1 18412265008993427161
4325135 7 18040439914774892084
465052 167 18343309175194788214
5104073 3 18128528272434366602
5352402 22 18343025471198518631
59755656 520 12751234783819892453
83771 10 18409450267093445045
9709674 26 18190465055101764243

> <PUBCHEM_SHAPE_MULTIPOLES>
339
11.11
2.01
0.92
11.39
0.22
-0.25
5.54
2.52
-0.84
0.02
0.23
-0.18
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.107

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4927
  -OEChem-09031415243D

 40 42  0     1  0  0  0  0  0999 V2000
    2.2418   -1.5610    1.0139 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.1035   -0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.8089    0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.9162    0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1766    0.9701   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.7227   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.2931   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    1.3420    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.0593    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.1562    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.4330   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    3.1981    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    2.0076   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.8872   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.6752    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.5414    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    2.6130   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -3.2652   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    1.9474   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -4.0929   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -0.0892    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    0.6840   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    2.0026   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    2.2156    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.5446    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.5298    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.3589   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.7224   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    1.9352   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    3.8355    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    3.4547   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    3.5528    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.5745   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.3037   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.1679    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -4.2073    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    3.5980   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -3.6868   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    2.4126   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.1638   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4927

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 0.27
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
5 0.37
6 0.1
7 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 1 2 6 7 9 10 rings
6 6 9 13 15 17 19 rings
6 7 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000133F00000001

> <PUBCHEM_MMFF94_ENERGY>
81.5754

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410566254975469373
104564 63 18123472949297095170
108231 29 16967170601317306354
10967382 1 18049437046172876550
1100329 8 18338228276750713658
11582403 64 16663978831217935893
11640471 11 17773036345768611321
11725454 13 16807264957561819989
12553582 1 17545889685900356694
12788726 201 18048594025839364922
12954195 1 17977122467742521676
13027679 85 17328868106553587263
13132413 78 17547306952294169803
13134695 92 17541666010813845927
13140716 1 18264758892502807490
13149001 5 17768853868071603766
13681431 1 17470474840285739140
138480 1 17545601154091619863
14178342 30 18193822950902092056
14790565 3 18122353368073200132
14866123 147 18410008854062019066
15309172 13 18409173177310297420
15420108 30 17980741762934810146
15906896 17 18199748209751400118
16752209 62 18196361731123116974
16945 1 17976251658342642246
17138139 8 17842524566321935991
19591789 44 17978511928090454110
20510252 161 17980764058273398440
20739085 24 17761773966655420258
21029758 11 17185592962630729894
21524375 3 18273215274632966525
2255824 54 18052260596317189287
2334 1 18336536184032008910
23419403 2 17122325650302874975
23557571 272 17913779585448989260
23558518 356 18117561945285525986
23559900 14 17906447732661314601
25147074 1 17896874564487061212
283562 15 17832140894272856050
3060560 45 18194404394536128022
3091708 16 8978484958883875673
350125 39 18410301319253170786
352729 6 18412261752907050199
474 4 18196089937324490473
59755656 520 18056788539635051440
6438718 38 17700431439774097207
6443956 14 17328305749400332053
7164475 11 18123470742073918646
7364860 26 17978514135228747513
81228 2 17765179523153950280
8272917 22 18122909720534880989
84936 182 18057315085456371185

> <PUBCHEM_SHAPE_MULTIPOLES>
405.48
5.5
5.01
1.11
1.83
3.67
-0.34
-5.12
0.42
-2.88
0.16
-0.27
-0.3
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.306

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4926
  -OEChem-09031415243D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.1856    1.8567    1.4526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1696   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.9054    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.3348   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -2.5366   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -2.2986    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.9689   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.2466   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.9704    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.6344    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.1722   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.1763   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.1018    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.5589    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.9736   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -1.5668    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.3009   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2438   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    3.2653   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.3774    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.5776   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.2022   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -3.4000   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -2.8503   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.2111    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.5206    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.5056   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.8707   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    3.8703    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.2312    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -3.1121   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -3.9309    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.7126   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.2245    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -2.4179    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.7404    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.4286   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -1.9724   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    4.1445   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.4263    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
4
6
5
9
11
2
1
12
13
7
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
37 0.15
38 0.15
39 0.15
4 0.37
40 0.15
6 0.27
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 1 2 7 8 9 10 rings
6 7 9 11 13 17 19 rings
6 8 10 12 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000133E00000008

> <PUBCHEM_MMFF94_ENERGY>
70.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337669827591079346
11578080 2 17749385914910549325
12202030 40 16807044041618493635
12553582 1 18265620879100505791
12592029 89 18191871330135819785
12644460 14 18268453329018157147
13004483 165 17686608048972102771
13083527 12 18410562981877787991
13132413 78 18268987600863149349
13140716 1 17981608482908462672
13294875 104 18055905734998293416
133893 2 18041010543465278004
14787075 74 18113907035380549354
14840074 17 17897981742594681024
14955137 171 18340779156174491610
15463212 79 17395845926880577332
15475509 35 17387439916273708899
16945 1 18263923426684375181
17980427 23 17845356770577799725
1813 80 18262513676641741794
19765921 60 18125730225452324925
20600515 1 17911521995412376805
20645476 183 17613729535980512276
21421861 104 18196679353056300721
21524375 3 18126012808325025917
22112679 90 18126021372362946829
23388829 49 18341329989829413938
23419403 2 17896575346008362780
23558518 356 17045975880982363485
23559900 14 17560255634293255725
25147074 1 18131635604343476955
2748010 2 15457377743019501705
3187 122 17902482949502598720
3759504 43 17684378634369877556
394222 165 18268157619913412785
6287921 2 18201996578487875098
7364860 26 18410857680673843655
81228 2 17545319679257399031
8809292 202 17261318514510875556
90316 7 17905322927369622426
9925002 15 17628885062587133382
9981440 41 16406747304174092368

> <PUBCHEM_SHAPE_MULTIPOLES>
405.48
5.95
4.03
1.42
4.51
0.62
-0.22
-2.07
-0.78
-4.63
-0.34
-0.54
-0.08
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.009

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4922
  -OEChem-09031415243D

 50 50  0     1  0  0  0  0  0999 V2000
   -1.0364   -1.7763    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.2598   -1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    4.1739    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    3.5422   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -0.7957   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.0186    0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.4479    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977   -0.8136    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.3791    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.9811   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.3057   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.9693    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.1885   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.6360    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328   -3.2135    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    1.3435   -3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3143   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    3.4766    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.7010   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.5530   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.2080    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.9202   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.5751    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.4312    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.9588   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.8501    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.6593    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -2.8687    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -2.0657   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.2588   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.3206   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -1.8855    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -1.0832    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.1436   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.7515   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    3.2569    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    2.3649    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.1462    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -3.3060    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -3.1632    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -4.1163    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    1.3916   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.2175   -4.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2981   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.9452   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.4858    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    4.7224   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -2.5872   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.1886    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -1.7158    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4922

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
53
85
104
98
79
31
57
107
76
115
97
73
15
103
23
118
44
58
119
83
61
86
71
2
5
102
66
121
93
72
67
54
68
74
78
27
114
96
87
64
91
45
65
100
94
81
20
80
13
117
59
19
101
105
47
52
33
30
16
29
108
110
4
48
41
46
49
43
36
14
22
82
26
9
50
111
42
35
90
84
122
40
7
75
112
21
77
12
28
39
89
55
116
106
60
51
92
25
17
32
6
56
11
38
120
70
88
109
95
3
24
10
113
37
8
69
34
18
99
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
11 0.3
14 0.06
17 0.54
18 0.66
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
38 0.37
4 -0.57
45 0.15
46 0.15
47 0.5
48 0.15
49 0.15
5 -0.66
50 0.15
6 -0.73
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 3 4 18 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000133A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.1289

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17823973443050946901
11045515 52 18410578400404432753
11578080 2 17530974604996838852
12293681 160 17906707243086167949
12623949 98 17832719233110735243
13673619 4 18188215411509523451
14251757 17 17968641783626955316
14341114 328 14405185088456315146
14713325 29 16950850202470967819
14840074 17 17274823601207354684
17357779 13 18130489865260338936
1813 80 18058468615019184075
18785283 64 17978793737684100521
20600515 1 17917446348757094322
21049683 271 18046359792231073076
21304303 282 17760345713693676652
23175994 123 18412822499668589487
23402539 116 18130219363703166166
23419403 2 18265600156067938701
23557571 272 18058449803358047600
298252 57 16516237414827498405
3286 77 18266467684059587843
3380486 145 17203038604296034793
59755656 520 17902794063669148549
621550 5 18187936139760825439
6913067 236 17415526945015901474
81228 2 18055940730317838560

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
10.24
3.95
2.12
6.81
4.22
-1.57
-11.43
-0.34
-2.79
1.35
-2.11
0.63
2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.149

> <PUBCHEM_SHAPE_VOLUME>
268.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4919
  -OEChem-09031415243D

 50 52  0     1  0  0  0  0  0999 V2000
    1.3272    0.2523   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -0.4353   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.2368    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.0317   -0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6491    1.3641    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.5225   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.0223   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    2.5935    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    3.7501    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    3.8682    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.4232    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.3168   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -0.8394    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.8863   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.4102    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.7215   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -1.4939    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.2984   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7222    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -3.5268   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -3.7386    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.1335    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    1.4522   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.4910    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.4979   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.6851   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.8953   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.7794   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    2.6882    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.4633    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    3.6880    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.6543   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    4.7182    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    4.0755   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.2596    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -1.4308    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -1.9167    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -0.3116    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    1.6668    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.1786   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -0.0847    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -1.2374    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    0.4424   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    1.6473   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.8518   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.7432    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -2.1645   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -2.8900    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -4.3201   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.6959    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4919

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
21
22
15
14
13
23
7
3
25
19
16
17
8
5
4
6
9
10
11
12
1
20
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
11 0.27
12 -0.14
13 0.27
14 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
4 0.42
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
5 2 13 14 15 16 rings
6 12 17 18 19 20 21 rings
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000133700000002

> <PUBCHEM_MMFF94_ENERGY>
51.8511

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18124872615273268053
10764073 3 17461405140967964216
11578080 2 17387966474463023556
12549972 3 17968109577587223553
12553582 1 17978243664127262259
12707595 3 18265055734819852855
12788726 201 17615702729823894210
13134695 92 18266453218219241239
13140716 1 18194399124400473465
13533116 47 18335148575226047763
13583140 156 18409168831610151895
136203 1 17330833522226650674
13955234 65 18411708698885411435
14178000 15 18268147556968464297
14178342 30 17971478648533986043
14790565 3 18337955700989178700
14955137 171 18411698764747550034
15420108 30 18128798884890301590
15906896 17 17405423789986309038
15927050 60 18122905597835560830
1813 80 17843693157581773398
20157964 124 18411974798427620541
20369508 70 18263361409018561895
20723712 36 18269534170323065728
21041028 32 18122336887650403254
21120745 212 17763761892611408286
21344244 78 18129084663877794377
21421861 104 18340778056878914977
21524375 3 17911799390312788965
21731228 192 17978228584148770505
23419403 2 17752737200845729366
23557571 272 17619622489494606634
23558518 356 17690837191635890254
23559900 14 17894636929227241271
298252 57 16771838894409185076
3091708 16 9144219852676121584
31174 14 18408600336410865719
376196 1 17487054728367119544
394222 165 18130511932622665803
474 4 18198625621565263041
497634 4 14111944049296918868
5104073 3 18336557041110104249
58807428 26 18195797690348352872
5895379 119 17200529411709248961
633830 44 18128255790428616132
7364860 26 18411421708743235935
77188 2 18123468285141667466
81228 2 17331100707957963260
9841814 1 18337677391038718875
9999458 23 18337954601170888092

> <PUBCHEM_SHAPE_MULTIPOLES>
421.32
7.27
5.06
1.29
15.04
0.91
0.14
0.22
-1.62
-7.47
-0.92
-0.45
-0.53
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.891

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4915
  -OEChem-09031415243D

 35 35  0     0  0  0  0  0  0999 V2000
   -2.8043    1.7144   -0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.5438   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -0.4853   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.4935    0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -0.6322   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    0.4580    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.5863   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.6543   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.3887    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.3612    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -2.0103   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.4279   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.4475    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.4924   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.3830    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091   -1.3652   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.1282   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.4047    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.4039    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.0361    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -0.4158    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -1.0872    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.6359    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -2.1965   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -2.0915   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -2.8048   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.1375   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.2041    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    2.2510   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.0842    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.1277   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    0.4509   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.3885   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   -1.0110   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -2.3936   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4915

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
9
4
3
5
11
12
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.27
18 0.37
2 -0.73
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.36
32 0.36
4 -0.63
5 0.3
6 -0.14
7 0.09
8 0.54
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
3 5 10 11 hydrophobe
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000133300000001

> <PUBCHEM_MMFF94_ENERGY>
31.6324

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 8142086438123467962
11128504 68 17749115508496803606
117890 112 8142087563547467286
12032990 46 18409164419919278304
12596602 18 16415476073499292370
12670543 26 17531239522446828630
12715332 25 17489583489362847278
13288520 33 18413671296522059316
13675066 3 14261359071753428225
13760787 5 18114181999334090725
13862211 1 18187355537191442898
14178000 29 18411138056576926044
14251718 22 14129063629359955475
14350574 20 18113622304248389928
14455015 7 17846499214693261886
14576447 43 18114733910551810778
14911166 2 17530965795670085328
14993402 34 16660645159085598964
15501527 24 17530687610833580126
15880784 105 18059856229000938403
17834072 33 18408325510138650236
18186145 218 16443614809958825993
18222031 100 18187634834376900584
19026448 4 17988349421505882256
19784866 240 18201727257693274142
200 152 18114453548641360753
20871999 31 17312817152195460573
21150785 3 16153718643293972718
21267235 1 18260271876086674707
21637258 2 17917701405532463390
22713019 99 18334013904315459186
23379529 103 18120940765508130875
23402539 116 18409163303248705077
23402655 69 17604415311568514397
23557571 272 18411141290291660964
23559900 14 18340477975718892216
23590187 198 18202284718915952439
26918003 58 16917351432893631155
2767999 5 9799691480687490330
2838139 119 12251905918992943446
33382 64 17988928847159760966
42 15 17632579365879303545
441001 317 7781519222076825463
465052 167 17632863031943599766
4990 188 18408885101522273052
5104073 3 12966828183398372694
59755656 215 18411417268016324343
69474 34 12031780353832902714

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
12.41
1.59
1.01
6.49
0.07
-0.12
7.88
1.84
-0.57
0.56
-0.09
0.12
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.344

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4914
  -OEChem-09031415243D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.2193   -0.1098   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -2.1379   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1941   -0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    1.1504    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.5861    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.2948    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.9951    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.5395   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    2.5398   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.4530    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.0108   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.4432   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.2953    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.9187   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.6112    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7621    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4516   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.8792    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.4452   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    1.0391    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    1.5334    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.8496    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.8338    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8049   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.4294    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    3.0538   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.3148   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    3.2570   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -0.8104    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -1.5057   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -2.4585    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.3658    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.5923   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -1.4273    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.5232   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1464    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    0.5420    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4914

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
60
52
59
30
42
36
16
23
11
7
54
5
25
51
38
2
53
37
35
44
4
12
50
48
61
56
18
22
9
62
55
58
34
6
39
28
8
20
10
3
49
29
57
43
63
32
46
15
27
68
21
67
14
45
31
40
17
41
26
13
24
64
70
47
71
33
69
66
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
2 -0.57
3 -0.81
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000133200000001

> <PUBCHEM_MMFF94_ENERGY>
47.1762

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409167744830276088
12107183 9 17684359560488155585
12403259 118 18335134306411143509
12507557 5 18411420613774807273
12596602 18 18114175341844820568
12916748 109 17988651808815182192
13167823 11 18333730213019839075
13214271 11 18410572873451299557
13785724 45 17834673795576125594
14123255 352 18341046341794748741
14251764 18 18260824926277440490
14252887 29 13479133458823316552
14341114 176 18335426724906248801
15188451 53 16154000152878134537
15196674 1 18410575063214817581
17844677 252 18410301293557038081
18222031 100 14707207725497349718
19489759 90 17603864516440878481
20281389 69 18342736356181993808
20374829 77 9871754576419918108
20645477 70 17131565950729050990
20871999 31 11599999951392599061
21065199 12 18335143059807544427
212847 35 18130783448050186896
21709351 56 18409444774078096445
23402539 116 18113614586687946831
23402655 69 17988921145860996940
23559900 14 18053665776552205751
2916195 48 18201431523757625912
314173 85 15068621569538984015
351380 180 18260548930808775793
3545911 37 18272374200177998558
4214541 1 18335139765709994689
4325135 7 18201437017295058647
474229 33 18341614866906162911
5104073 3 18336267847238587475
77779 3 18408042892478780723
90127 26 18336276668758657843

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
13.91
2.04
0.75
3.78
0.5
0.01
3.24
-2.83
1.63
0.23
0.09
-0.08
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.424

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4913
  -OEChem-09031415243D

 38 38  0     0  0  0  0  0  0999 V2000
    0.3228   -1.0400    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.0599   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.7861    0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.1982   -0.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -0.0640   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.9197   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    1.3030   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.8043    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.3409   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    1.3336    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.1531    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.0597    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.5236    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.4871   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.4369    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5738   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.1118   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.2851   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.0704   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -0.9950   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -0.5351   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    1.9408    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.7708   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.4565    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.8626    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -2.4411   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -2.7118    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -3.0081   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    0.9541   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.7668    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    2.3685    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.5264   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.9490    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.8269   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.7995    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    0.9965   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    0.5980   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -0.1346   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4913

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
14
9
10
22
4
23
24
7
1
5
20
25
6
13
26
8
21
3
17
19
18
12
16
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
11 0.54
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
2 -0.81
3 -0.73
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 cation
1 4 donor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000133100000002

> <PUBCHEM_MMFF94_ENERGY>
43.4434

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18343585153267091505
10912923 1 18186794781755007771
11089746 13 18040717004801184668
11128504 68 18261393385851177628
11287383 113 17846776347315618072
11471102 20 16877661258497288384
11796584 16 17846501400684325686
12236239 1 18261111854886872145
12507557 5 13767929022527361391
12616971 3 17822284661160780691
13760787 19 18410290294467682859
13760787 5 17530959168314053563
14251731 8 17847062177383762061
14252887 29 13758085095024122284
14386348 63 16773798103970699519
14455015 7 16056886840173478302
14573314 32 16558753369369134865
15242439 84 17131830954484756969
17834072 33 18335701658558122828
17844677 252 17846780745251515553
17870717 6 17989489628296583751
200 152 18040434386529658400
20432913 95 14692573229904877047
20645477 56 14562535097863276889
20645477 70 16515682191863095570
20681677 155 18343018874803738571
20871999 31 18341047501673211031
21054139 6 18335414720816067446
220451 1 18410577266559381810
231179 274 14634864258514872968
23402539 116 18407759239885137860
23402655 69 17821731650046564218
23557571 272 17346323635307649448
23559900 14 17703784829779049024
26918003 58 15769775749462656310
2871803 45 15913332355872805588
29717793 49 18336835208635078750
300161 21 18261105266570667781
4325135 7 16370733660273657627
542803 24 18186520990459069137
59755656 520 16877949338532671675
602551 16 17988635354437236478
7495541 125 17418372532547862512

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
13.93
1.4
1.24
2.67
0.67
0.12
-0.46
-3.34
3.02
-0.16
-1.24
0.13
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.74

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4912
  -OEChem-09031415243D

 83 84  0     0  0  0  0  0  0999 V2000
    0.5067    1.3725   -0.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    1.9412   -2.2682 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -1.1757    0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -0.6706    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.5556   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.6125    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.7633    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.7814   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.7479   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.0359    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -1.3296    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.5800   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.5901    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.0705    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3466   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.6662    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.7309    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.0336   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.6066    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    1.1567   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.0503   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    3.0157   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.6931    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.9368   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    2.0650    2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    0.5444    3.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    2.8453    2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -2.9237    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -3.3704    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -3.7118   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -2.8034   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945   -1.3750   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -2.5970   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.4435   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.6912   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    2.3823   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.5504    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.2508    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -0.3157   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.5539    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904    3.5922   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    3.0531   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    2.4201    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    2.0358    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.7560    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    0.7802   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    1.6067   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -0.0227   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.2386    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    2.5624    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    2.7758    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439   -0.2869    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.9873    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.1222    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    3.6686    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    2.6018    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.2507    3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -2.7682    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -3.9363    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -2.2232    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -3.3685    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -2.8637    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -4.4210    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -4.7557    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007   -3.4592   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -3.6527   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -2.5166    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.9924    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -3.7731   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -0.8320   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324   -2.2544   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.7182   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -2.8371   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -2.0776   -3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -3.5471   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.6058   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.9417   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.9685   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.7514   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.1790   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.6238   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.9725    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317   -0.5187    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 82  1  0  0  0  0
  4 14  1  0  0  0  0
  4 83  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4912

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
2
3
13
15
10
12
17
5
8
11
7
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 -0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.33
20 0.1
21 0.46
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
5 0.14
6 0.14
7 0.14
8 0.14
82 0.45
83 0.45
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 donor
3 21 34 35 hydrophobe
4 5 22 23 24 hydrophobe
4 6 25 26 27 hydrophobe
4 7 28 29 30 hydrophobe
4 8 31 32 33 hydrophobe
6 10 12 14 16 18 20 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000133000000001

> <PUBCHEM_MMFF94_ENERGY>
172.9022

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17131558232498447727
10674148 151 17703800202743634476
10928967 22 18043253435617719699
12106331 60 17346307263408769183
12107698 1 17489023885194120041
12422481 6 16413785982646025206
12596602 18 18202562895236460648
12633257 1 18199467662735492823
12788726 201 17917146199837794751
13103583 49 18201719492519010105
1361 2 17968653943190898020
13726171 33 17060070262719727912
13782708 43 17241605014866434722
14118638 360 18343298180099557470
14347329 18 15985110665367643088
14856354 85 17417252172874519421
14950920 106 18131059416377677081
15250474 111 18343576326603422075
15361156 5 17532374166822742564
15448158 91 16010184040001223497
15510800 12 16732706034214686977
15799311 1 18336837424384776158
16112460 7 18410013221574416914
16994733 274 16701725156437961328
17809404 112 16153705423104944275
17913733 40 18335415777841869664
19315092 285 18269534166012416427
19377110 9 18342170064422120112
19841028 212 18260257560935115579
21792961 116 13182755715255127016
21814621 53 16845579699748260764
2260408 40 17823440239271163140
23572383 38 16805601468945160203
25223398 141 15266798611156271600
3737641 26 18261676957130709380
45266715 3 16805868646007963531
497634 4 18342453747033217301
613672 6 16950282901357070909
6523845 18 14476963406355685181
6636798 310 17987213634801004583
6700243 42 14130205919136865411
86090 222 17095821935753262272
9981440 41 15840698549534227397

> <PUBCHEM_SHAPE_MULTIPOLES>
716.24
17.71
3.91
2.96
5.89
2.82
-0.77
1.49
-2.36
2.35
-0.91
-4.29
-0.9
-5.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1463.158

> <PUBCHEM_SHAPE_VOLUME>
426.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4911
  -OEChem-09031415243D

 38 38  0     0  0  0  0  0  0999 V2000
    1.1748    0.1348   -1.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.1317   -2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.3665   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.0624    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.2043    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.2643    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    1.4271    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.9781    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    1.7908    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.6597    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.0462   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    2.1763    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -2.9477    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.1913   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.2164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.2612   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.1466   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.0922    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -0.1651    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.2941    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.1942    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.7929    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.6616    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    2.6454    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9847    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.8852   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.9874    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.3448    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    3.0105    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.4941    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -2.7526    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -3.6605    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -3.4171    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.1128   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    2.1899   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -2.2360    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    2.0811   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.0022    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4911

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
6
4
17
15
2
14
11
7
10
12
9
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
11 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.63
2 -0.65
3 -0.65
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.65
5 -0.57
6 -0.85
7 0.36
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000132F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3921

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18273207586762663446
12507560 40 18335129873862410765
12553582 1 15791731867309241745
12596599 1 16588034532252968617
12633257 1 18130780131781994386
12644460 14 18060706100023155640
12670546 177 9511165327613053403
12892183 10 18410292544951282025
13533116 47 18409445886754681395
13675066 3 18186517709504780161
14178342 30 18045781444756812979
14251764 30 18192435156659065522
14251764 38 17559963108730352265
14252887 29 17603862317095947544
15527383 91 18335979783956221394
17804303 29 18264488390782253550
1813 80 16877657955050350486
18186145 218 11671789273378261667
20388580 30 16660939768157216926
20559304 39 17895202129057730189
21065199 12 18408598162941188209
23559900 14 18041002821309310663
3060560 45 12535632656698710620
3286 77 18338234868908087747
5104073 3 18341062856650624523
633830 44 15984005665256653693
7097593 13 18341037610183933450
7364860 26 17822866371705431084

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
9.16
2.42
1.59
6.75
0.6
-0.71
0.8
5.06
-3.45
0.79
-0.87
-0.22
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.073

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4910
  -OEChem-09031415243D

 57 58  0     0  0  0  0  0  0999 V2000
    1.0418   -0.3255   -0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.1146    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -0.8361   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.1504   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -0.5456   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.4761    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    1.3725   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -2.0296   -2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.9879    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -0.8507    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    2.2038   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -0.3947   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    1.9066    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.2871   -3.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.0346    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.1603   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.1435    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    3.5690   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.6875    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    3.2718    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -0.2589   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.7600    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -1.0620    1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    4.1029    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    1.1997   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -1.5213    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.3050   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.0400   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.3517   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -2.6627   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252   -0.9080    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    1.8561   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.0854   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.2867    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.0169   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -3.3473   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -1.7075   -4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -1.9679   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.2739    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.0479   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.8125    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.4305    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    4.2170   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018   -0.6187    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    3.6868    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.3303   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8313   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -1.2557    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    0.2613    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -1.2877    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    5.1655    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    1.8271   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    1.3416    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    1.6093   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -2.5217    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.9905    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -1.6507    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  2  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  2  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4910

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
18
15
14
9
6
25
5
22
12
11
27
23
17
10
26
20
3
19
13
21
16
4
28
24
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.28
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.27
22 0.27
23 -0.15
24 -0.15
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
4 0.35
42 0.15
43 0.15
44 0.15
45 0.15
50 0.15
51 0.15
6 -0.14
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
1 3 cation
6 6 10 12 17 19 23 rings
6 7 11 13 18 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000132E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.5934

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263382330310338716
10906281 52 18126011456096610245
11297750 10 17191827816868593767
11578080 2 16483908423571828249
12422481 6 18127152804351600337
12516196 113 18261402182081486579
12596602 18 17530683204545210016
12633257 1 17632297908446660336
12788726 201 18259990340437057944
13009979 54 17272280521307750983
13257819 101 14332580929965297337
133893 2 17832405871990214517
14142880 1 18195528095140718161
14840074 17 18272378606656137100
14910302 57 17418097594627480110
14955137 171 18127710398707370459
15775530 1 17337896836795530807
15849732 13 17988646324453227311
17980427 23 18129403569700601041
1813 80 18269011889072072109
20600515 1 18118996700485345291
23175994 123 18187936105290265385
23419403 2 17532928518657552469
23559900 14 17242175867496084603
283562 15 18261679168505915603
376196 1 17188392881812778292
469060 322 18271509970742500734
484985 159 17024299726595094210
497634 4 17313391080665623702
5104073 3 18187642458809086424
633830 44 14908173141461048918
81228 2 17617136553954507985
9981440 41 17625519212791611896

> <PUBCHEM_SHAPE_MULTIPOLES>
518.35
11.47
3.57
2.53
21.6
5.02
-1.33
-6.13
5.49
-1.38
-0.99
-2.41
-1.96
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.453

> <PUBCHEM_SHAPE_VOLUME>
297.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4909
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.4743   -2.3135   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    2.2626   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.1694    1.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.2083    1.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.0119   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.0462   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.0005   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.2811    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    1.2655    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.0446    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.0275   -2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.2020   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    1.2138   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.1908   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.2248    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.0224    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -0.9448   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.8093   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.0560    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.0721    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.9733    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.0231    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.8516   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.9045   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.1285   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.1646   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.1689   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -2.1267    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    2.1693    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.0311    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.6
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.37
22 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.73
5 0.27
7 -0.14
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 8 9 10 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000132D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4887

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17458610220938022214
12423570 1 15407836450141581573
13024252 1 15646771197630470543
14817 1 8854212296609310115
15852999 172 17313926555407309990
15906896 17 17560531616133323395
16945 1 18266433516971944343
200 152 18058999696420816422
20525323 117 17775287187825071034
22112679 90 15480145871276511687
23419403 2 16739460575042299337
25 1 17611459735974531716
2748010 2 18049739424839507614
369184 2 18412266138031463376
430814 3 15695497030293962297
74978 22 18409444752956667902
8030462 33 18201995556190336380
81228 2 16370731460612182701

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
4.29
1.85
1.81
4.25
0
0.26
-0.02
-0.53
-0.47
0.06
-1.88
0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.494

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4906
  -OEChem-09031415243D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.7432    1.2197   -1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    0.5844    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    0.5688    0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    1.4148    0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7637   -0.8284    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.6853   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.0588   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.8864    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.1382    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.3248    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -3.1684   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.1924   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.7448    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.3882    2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -0.2276   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558   -0.6961   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    1.2109    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -1.1089   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -1.0743    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    0.7988    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -1.4519    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.4639   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    3.1541   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    3.1316    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    3.5218    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    0.5067    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -3.4478   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -3.4309    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -3.7649   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.5381   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -1.1128    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.7787    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    0.6104    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.0527    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.1908   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -1.0232   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4906

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
11
12
3
4
17
22
13
26
5
33
28
2
15
38
29
25
37
20
30
35
16
10
24
9
32
36
8
18
6
14
34
7
21
19
39
31
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
2 -0.9
20 0.36
26 0.37
3 -0.55
30 0.15
31 0.15
35 0.15
36 0.15
4 0.33
5 0.27
7 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 cation
1 2 donor
1 3 donor
6 9 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000132A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9567

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632009754442253157
11471102 22 16343985801442890880
11578080 2 17751049548934000244
11796584 16 17984148059212752942
12363563 72 18269556216422214343
12500047 106 18125440817433875473
12553582 1 18336830896287817203
12633257 1 15840999982586198311
12932764 1 17749954349716743020
13296908 3 17274819104345115752
15653759 3 17632015260442718016
16752209 62 18335128783489239819
17844478 74 17203610358937609800
18186145 218 15575297410276444552
18219364 16 16200144353081486284
18915474 69 18114183068211579438
19049666 15 17201647636055475508
200 152 16950278494799427844
20291156 8 18263928911563437879
20715346 28 17346309363062453856
21452121 199 18194959884316076253
21634736 98 18043256936073484150
21639500 275 16153720842216826324
23402539 116 17240489074587448044
23402655 69 16805603608113252140
23503958 8 18340487768423629490
23557571 272 18130780140298108889
23559900 14 18343581849815261604
23598291 2 17532374162553940338
4028521 119 12180112194844799575
568465 68 17132120125795091726
57096353 35 17385736793788784942
5902787 121 18412258475889208057
602551 16 18342739611155332722
603831 33 17676205766723896892
6049 1 17632576037248312776
7615 1 17749383728809150344
77492 1 17822016358959627416

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.85
2.44
1.59
0.53
0.24
0.47
4.64
-0.52
4.66
0.02
-1.86
0.04
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.091

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4904
  -OEChem-09031415243D

 47 49  0     0  0  0  0  0  0999 V2000
    0.6847   -0.1968   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.0301    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.3769   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    0.9319   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.4095   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -1.8721    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.5122    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.5344    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -0.8974    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.1440   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.1303   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.2767   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.9268   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    1.5053    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.1688    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.2567   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.8213   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    2.7955    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -3.0631    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    3.5471   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -2.8893    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    3.8163    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.4581   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.4211   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -2.1235   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.3979   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    1.0328   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    1.9221    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.9986    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -2.8567   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    1.2192    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.5540    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -0.5790    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5384   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291   -0.9007   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600   -1.2167    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.1298   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.1042   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.7228    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.3500    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    2.0857   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.6870   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    3.0056    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.8945    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    4.3427   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -3.5857    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.8211    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4904

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
8
9
17
14
12
5
6
3
15
7
19
4
2
11
10
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.57
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 0.27
37 0.4
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings
6 2 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000132800000001

> <PUBCHEM_MMFF94_ENERGY>
58.7897

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18266744580173633202
11405975 8 18412268342067065771
11578080 2 17968361356537895404
11582403 64 16769569571429774680
12107183 9 18196943176102416745
12516196 113 18339922611010174226
12549972 3 18041294252405069833
12553582 1 18266166258332338719
12616971 3 17846499249622745079
12788726 201 17402023627339020006
13004483 165 18049152276935300514
13134695 92 18342449309947014980
13140716 1 18051403269516498168
13533116 47 18337392742708923771
13955234 65 18266745855805437169
14178342 30 17904196284787125103
14466204 15 17980202985690632361
14787075 74 18334581244068419694
14866123 147 16753810859553033771
14950920 106 18195277527745092363
14955137 171 18060145327565698494
15042514 8 17906734700373591486
15927050 60 17981043339123201174
17349148 13 17489585641547312711
17492 89 18337110172362805851
17868525 174 18338514136820591713
17980427 23 17202742878480413565
17980427 26 18126273380007267044
1813 80 18200602380131222606
18785283 64 18263075686166214720
19078846 21 18271254798445931033
20369508 70 18410292501833076655
20600515 1 18055924181777334652
20681677 274 18411699907218939107
20832881 197 18261394378284158771
21033648 29 16342567332928246907
21041028 32 18200308814684741552
21049683 271 18261684730963538516
21065198 57 18410575106945082451
21250096 35 18264769869959258723
21524375 3 17769098178411536188
221490 88 18261965145030761139
2255824 54 18410296955481943687
23366157 5 18262516008592452213
23419403 2 17913180136589401080
23558518 356 17765141066528634454
23559900 14 18408035226415792595
283562 15 18046913667493948850
312423 11 18200887257275607595
314173 41 18339085890929559495
314194 84 18334298626235276219
3411729 13 18201995586271185184
3421961 26 18409445890595448153
345986 75 17753882823005460458
4409770 3 17468470422199387869
474 4 18191866949480427453
5104073 3 18270974531093620003
57672749 33 18412538817131501128
5895379 119 16629147385092164601
59755656 215 18338799043085827204
6442390 28 17761497293072474553
6443956 14 18411138022106307288
67856867 119 18270959154672589779
7164475 11 17903641774771611446
7364860 26 18341049717564943428
7495541 125 18408608054388085551
77188 2 18338797797924904948
81228 2 17764604118217292192
9709674 26 18262238949464991067
9841814 1 18341901778841608030
9981440 41 17833264599087550617
9999458 23 18266178520769742268

> <PUBCHEM_SHAPE_MULTIPOLES>
441.9
9.63
4.32
1.18
16.9
2.69
0.03
-6.19
-0.9
-5.81
-1.09
-0.74
0.44
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.846

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4893
  -OEChem-09031415243D

 49 52  0     0  0  0  0  0  0999 V2000
   -5.7145   -1.1446   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    0.7234    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    2.4845   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    0.0747    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.6704   -0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.4868   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.3745   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.9737    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -3.2756    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.6027   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.8496   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.6448   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.7002   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.7610   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.4483   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.2945   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    0.4630    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.9170    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.0186    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.4193   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.9888    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    1.1356   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    1.3562   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1509    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4029    1.8677    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882    1.5834    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.7483   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.3112    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.7255   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.4524   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -1.9753    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.7604   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.5900    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.5828   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.6387   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -2.5707   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.3720   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9189    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6920    1.1098   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -3.2975    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -4.0442    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2440    2.5212    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    1.8954    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    1.9385   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    3.6758   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    2.8762   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -0.4314    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.3203    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    0.2208    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4893

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
18
17
36
14
29
34
8
22
3
13
33
30
19
21
25
23
11
15
7
28
5
12
31
20
32
6
27
16
26
9
10
4
35
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.37
11 0.37
12 0.3
13 0.3
14 0.72
15 0.71
16 0.31
17 0.05
19 0.41
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.01
27 0.28
28 0.28
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.4
41 0.4
42 0.15
43 0.15
5 -0.84
6 -0.66
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 donor
4 5 7 8 14 cation
5 2 17 22 25 26 rings
6 16 18 20 21 23 24 rings
6 5 6 10 11 12 13 rings
6 7 8 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000131D00000001

> <PUBCHEM_MMFF94_ENERGY>
109.7703

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603308167261633133
10411042 1 17831295005229414090
10554248 39 18058721383019850271
10595046 47 18413385449959919783
10906281 52 18411429422504727111
11089746 13 17988638622838263625
11524674 6 16081372960314289097
12236239 1 18202842145388632319
12788726 201 17489312923898013225
13167372 99 18342458110318933145
13668630 136 12107785185987045400
13782708 43 12396293781330063213
13785724 45 17694223270448495639
14251764 18 18343582954555104669
15183329 4 17918280852629530145
15475509 35 15936964116618777506
15483637 11 17972592195656762212
1577012 14 18410576227494047892
15840311 113 18266186041895508029
2026 5 12180662982121311368
21033650 10 15267069108402691315
21130935 74 18272082795142798562
21150785 3 14189570841069098217
21298829 104 18341893008887752336
21781055 127 18342746209343282184
21792964 463 18191612798648732992
23081809 10 18272363183576406575
23522609 53 18271541844027334401
23569914 152 11955835827625240793
24771293 8 18270108141447969704
255183 451 17983863281543699222
3178227 256 17894908521779317394
328310 630 18410575102529056085
335352 9 18334573569510397166
394071 54 18186523197977307581
397830 11 16298961977386480289
4073 2 18187088398931870699
4093350 32 17703509905150113430
4340502 62 16950564367844125866
44555599 121 18411984684393218629
44880568 143 14620790475778603875
5104073 3 18187358891386834554
5385378 56 18337387154692981362
5718773 13 10303549272859763092
5758199 1 18411979165728910978
59682541 52 16845025528412678612
6328613 192 18272090504787800001
636775 72 17918267671095610721

> <PUBCHEM_SHAPE_MULTIPOLES>
527.84
21.81
2.55
1.21
12.02
0.34
0.16
-13.16
4.36
-2.19
-0.17
0.56
-0.42
-3.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1149.651

> <PUBCHEM_SHAPE_VOLUME>
286.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4891
  -OEChem-09031415243D

 47 50  0     1  0  0  0  0  0999 V2000
   -3.1090    2.1335    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    3.9240   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.6527    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    1.2517    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.3889    0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8773   -0.1470   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.0951    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -0.9955    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    0.0516   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.1844    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.3247    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -1.2800   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.7930    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    1.7662   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    2.5157    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -2.1204   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.5747   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    2.7770    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.7084   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -1.9964    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.8286   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -3.1019    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.0196   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.5714    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.6825   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.1687   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.7551    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.1897    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -0.4430    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.6627   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    0.5997   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -2.8729    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -2.9438    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -1.8390   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552   -1.0973   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.8273    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    2.6967   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    2.4706    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    3.3482    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -3.0934   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -1.6259    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.6648   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.5595   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -2.0808    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -1.7765   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -4.0283    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -3.8820   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4891

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
26
11
25
20
18
17
10
14
9
24
34
4
8
22
23
29
13
5
16
3
31
19
32
2
28
6
27
33
15
12
30
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
13 -0.14
14 0.3
15 0.36
17 0.14
18 0.57
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.66
4 -0.66
44 0.15
45 0.15
46 0.15
47 0.15
5 0.44
6 0.06
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
6 13 19 20 21 22 23 rings
6 3 4 5 7 15 18 rings
6 3 5 13 14 17 19 rings
6 6 8 9 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000131B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.2149

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268997483636158111
10928967 22 18202006529611095839
11387372 6 12814635716875047908
11991303 11 17252300312035719428
12107183 9 18198921236254457073
12363563 72 18342176635479606327
12553582 1 18264772051818041019
12788726 201 17832705669154861920
13009979 54 17917159298912638776
13140716 1 18270680844448739616
13533116 47 18199468960549157739
13911987 19 17901405685748238164
14576447 43 18412547617561643318
14767858 380 18263945344492960862
14790565 3 17474955324590001209
14931854 50 18334300863739028094
15342816 4 18342745087491498860
15352361 1 18411979126731599495
17492 89 18412259562785290455
17909252 39 18342182163350611882
20291156 8 18341051826277802275
20626108 58 18272078358213909930
20645477 70 18266171923857775999
20775438 99 17694467710512966023
20775530 9 18336265643651624283
21315759 227 18261666081978421819
21452121 199 18336253545192637744
21634736 98 18335990753297550450
221357 26 18407758149364767423
221490 88 18336552693437616187
23379529 103 18056210076713730342
235170 7 17313657243904712727
23559900 14 18337659893515703457
23596394 208 18187919625300498527
238 59 18190186869695163602
25222932 49 17697031810314858919
2838139 119 15358845455547242014
2871803 45 18336547230481750171
3004659 81 18260542286457867695
312423 11 18341620312808136435
312425 83 17240479174297538799
3737641 26 18192728932326686083
4017518 198 16031803316052941938
4280585 95 18190169088905351314
46194498 28 17459190857946427655
463206 1 18263369105035311227
5486654 36 18337965497740022259
59682541 52 18124851664892557423
6433294 58 18337673147410882027
6669772 16 17909836762627363124
7471813 234 18337384929852098126
7970288 3 18343017744563819087
88748 71 18409452449290538627
960060 61 18408597080852126831
9709674 26 18336260236767690795

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
9.77
4.07
1.13
7.83
1.14
0.2
-7.8
3.09
-2.44
-0.62
0.22
-0.3
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.968

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4886
  -OEChem-09031415243D

 48 49  0     0  0  0  0  0  0999 V2000
   -7.7204    0.8426    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.5780   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.8010    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.5531    0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -0.4592   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    1.8754    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    0.5719   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236   -0.4518    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901    1.8276    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.5407    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.5325   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.3850   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    0.7928    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.4281   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    2.1108   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.6045   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.9692    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.9923    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.4082   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.7728    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    2.4930    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -0.2505   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.4628   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.6252    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    2.1841   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.5047   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    1.5222   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -1.1621   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412   -0.7460    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7990    1.6114    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915    2.7954    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -1.5282   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.4354    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -0.6963   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    0.4516   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -0.0162    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    0.8548    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2475   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    0.3033   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    2.9116   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    2.0298   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -0.1604   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.5780    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.1781   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.2302    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3199    1.7274    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    3.4389    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391    2.6158    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4886

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
85
3
51
101
55
90
10
56
21
33
24
77
25
63
13
62
74
12
99
34
94
97
61
30
73
39
31
67
75
98
53
29
49
47
92
100
54
37
102
36
22
18
81
40
84
48
68
32
19
43
64
83
14
65
72
8
82
87
6
46
16
50
79
69
7
88
26
20
89
15
95
78
4
76
23
17
70
58
71
2
60
66
27
59
96
38
86
42
93
11
91
35
41
52
80
45
28
44
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
11 0.28
12 0.08
14 0.28
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
3 -0.36
4 -0.81
42 0.15
43 0.15
44 0.15
45 0.15
5 0.27
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
6 1 4 5 6 8 9 rings
6 12 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000131600000001

> <PUBCHEM_MMFF94_ENERGY>
49.1473

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458344156746964084
106641 1 18260551143402722403
10693767 8 11455902330276810156
11315181 36 18413388723405253753
11408170 132 12607408806262842162
11724838 91 18186240645401902231
12236239 1 18411136896951729559
12539745 222 12757410753971323022
12592606 108 9367343734606129753
12596602 18 18337111168546759747
13533116 47 17459471048216869955
13540713 4 14403752506731539878
13540713 5 16011018638732503398
13668630 136 11023817367199589637
13685833 64 8646773292232842982
14216079 64 9151181947993641584
14251757 52 18343301470619415128
14251764 18 18113900476537610029
14428016 86 18411700998467731736
14565420 104 18040432192550599986
14849402 71 18410012177718190833
14933364 13 18271808991034836903
15183329 4 12319455476585583407
15188451 53 11314303945516930222
15475509 35 15285908093419858410
15690457 1 11025795414382617544
15706992 2 18335148630855004484
15840311 113 18334860515779551492
16126227 98 18409730698482767046
16989713 51 16987144136680627359
1768 124 11530474533124550336
1768 4 18342464763592741657
18643901 69 10951778485896229832
19489759 90 12540702501389655327
2026 5 8934735387421861840
20281389 69 18260828176924196228
20526848 3 18412546518055491404
21095123 293 17632307727127463713
21130935 74 18113620037039181347
21304304 249 8646772205511782640
21307412 95 12535347943527876868
21585482 111 18262516983762051836
21637258 2 8286204942272798518
221357 26 13470403340498798267
22224240 67 17676204688893158986
24771293 8 18334295387639667644
3014063 24 8935005871734711840
33532 11 8502660298796059216
4073 2 18408325501290863363
4340502 62 16805606949529574402
445580 126 18334570257647591144
445580 37 16845298207301634937
465052 167 11169913879808417450
5104073 3 16009890487850613104
5470011 282 14404906947007176816
559249 180 8070022264828697305
5718773 13 8862947178090269136
5758199 1 18259985981019027514
5937810 71 17346610642645349609
59682541 35 17967537895711964473
59682541 52 15769780178497429600
59755656 215 12967133795732259525
6438161 24 9583520902329649452
9689198 14 18202568388700066476

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
25.57
2.26
0.91
1.23
0.78
-0.01
21.93
-3.45
-2.61
-0.59
-0.29
-0.15
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.291

> <PUBCHEM_SHAPE_VOLUME>
242.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4883
  -OEChem-09031415243D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2918   -1.5990   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.2941   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.1193   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.0289    0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.0534    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.0373   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.3926    0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4553    2.3769    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.7232    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    3.3883    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    2.5252   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.2164   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4893   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -1.5596    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4418    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.1009   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.1712    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.6756   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.8902    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.1007   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.1936   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -1.5619    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    2.5811   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.9387    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.7646    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.0610    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    3.2515    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    4.4121    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    3.2947    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    2.0298   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    2.1391   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    3.5833   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -2.1008   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -0.2214   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -2.1536    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.4613   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.4496    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.3405    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    1.4707    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4369   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -0.0751    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4883

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
78
35
137
59
122
103
108
71
94
42
123
136
87
20
22
84
134
113
86
91
95
80
105
36
132
93
118
96
100
60
46
28
115
66
140
54
138
133
139
10
143
102
57
9
88
76
111
55
85
116
97
67
58
73
65
75
124
14
120
48
101
63
109
89
110
119
128
49
79
18
27
126
56
26
70
130
112
135
99
24
98
121
47
29
127
8
7
11
142
62
92
117
2
30
34
82
41
106
15
72
51
50
77
39
129
107
25
61
81
4
19
125
69
68
52
43
32
5
104
37
141
40
144
64
16
44
6
45
53
38
33
114
31
21
23
17
90
3
12
83
74
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.15
18 0.57
19 0.06
2 -0.68
24 0.36
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.9
5 -0.55
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 8 10 11 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000131300000001

> <PUBCHEM_MMFF94_ENERGY>
45.3987

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18337667628921128228
10615611 76 17896342305494335396
10646746 165 18412826867697782672
10670039 82 18334304171327588916
10937287 8 17838059208999583017
11796584 16 7997700804821295728
12107183 9 17975968761790032978
12390115 104 18335991900175066436
12596602 18 17095526244055097144
12916748 109 18337399326266067090
12969540 114 16343696656250682058
13965767 371 17609786292510228421
13994607 96 18272079470990599037
14251751 93 18413389843162934780
14251757 17 17917427648933997448
14251764 30 12246235776563244429
14251764 75 17625269615490571161
14739800 52 18268127882235173656
15163728 17 18270418095787668366
15209294 21 18186518787362236414
17834072 32 18265052423336738029
20603629 256 16444174331821490386
20739085 24 17168707410760790362
23402539 116 18340200916480433799
235170 7 17417821650993620428
23557571 272 18271810159392762823
23559900 14 17914054192741702534
25122255 55 11314575482229923344
3268164 11 18130782386934931895
441001 317 18411698798663748080
6299153 45 18116141183189397914
7808743 9 18342176614073426457

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.96
3
1.21
11.79
1.91
-0.02
5.33
0.19
-4.77
0.42
0.1
0.2
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.561

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4855
  -OEChem-09031415243D

 37 39  0     0  0  0  0  0  0999 V2000
    2.5675   -2.3288   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -1.3240    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.7734   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -0.2715    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.4224    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.5729    0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -1.7773   -0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.8260   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312   -0.6189    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.0447    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -1.3113   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -0.5040   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.3578    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.9359   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.7495    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.9649   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.1714    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -1.1989   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.0278    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.4615   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.1162    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    0.9421   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    1.5278    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -0.6856    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -1.0576   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.8078   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    1.3566    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -2.1813    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -1.6350   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.7215    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    3.3529    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -2.9937   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    2.0697    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    3.5576   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.9199   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    4.4669   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -1.4213    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4855

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.37
11 0.37
12 0.72
13 0.41
14 0.09
15 0.37
16 0.16
17 -0.05
18 0.47
19 0.03
2 -0.65
21 0.71
3 -0.57
32 0.15
33 0.15
37 0.5
4 -0.84
5 -0.57
6 -0.62
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 anion
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 4 6 7 12 cation
5 4 8 9 10 11 rings
6 5 13 14 17 18 19 rings
6 6 7 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012F700000001

> <PUBCHEM_MMFF94_ENERGY>
62.5194

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.095

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17312816109214519145
10688039 33 18040997306397567309
10906281 52 18338254720626724840
10967382 1 18411982463841612490
11471102 20 18412824685474802543
12011746 2 18342461439103028540
12293681 4 18113627785006682761
12507557 5 18411702097731387921
13140716 1 18195803204948808168
13533116 47 13757806884338419860
13862211 1 18412539907689535114
14170010 4 18412542141689564737
14341114 176 18412553111136129163
14790565 3 18410863195734287140
15081414 286 18341903956448042917
15099037 51 18411699902412301303
15196674 1 18411982442398573955
1601671 61 18412826880187097620
18785283 64 18117284872255083725
200 152 17988923379676481531
20671657 1 18194124242441395797
21267235 1 18413116056040462331
21279426 13 18268148647679070357
21285901 2 18200040534131803908
21421861 104 17898567575405575842
21641784 216 18041295265822913492
21709351 56 18411129273748328261
221490 88 18264775544080224059
23402539 116 18272081695345489887
23402655 69 18273211976530378983
23559900 14 18339072813486937593
3004659 81 18260831475955224398
335352 9 18412262852207454399
34934 24 18412539929570579478
350125 39 18266745869070120711
3545911 37 18413671323040962299
4072396 5 18340758274481140754
4214541 1 18411981365126582755
4340502 62 16950004724873084794
5104073 3 18341049717733905323
537710 114 18411142441722548364
59755656 215 18340493257946001478
6138700 20 18339362963934102190
7364860 26 18268992175045920385
7495541 125 18041568047859052003
7832392 63 18270112542966067118
9709674 26 18264209295771514315
9981440 41 17185588560215873313

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
10.63
2.73
0.67
5.57
1.86
0.02
-1.83
-0.49
-0.88
0.41
-0.03
0.15
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.435

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4850
  -OEChem-09031415243D

 40 43  0     0  0  0  0  0  0999 V2000
   -4.2522    1.6747    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    1.2667   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.2699    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.3062    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.5054   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.5980    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.3339   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.1527    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5331   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.3460    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -2.0545    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.1802   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.2174   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1483    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.4260   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.6257    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.3927   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.6272   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.0763    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    1.9781   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -0.0609    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.2336   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.3566   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.8814   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7542   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.8499    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.1432   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2148    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.8770    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -2.0533    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.7387    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.6763   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0475    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.2367   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.8077   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    3.1187    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    2.0098    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    3.0062   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.7220    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    1.6384   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4850

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
19
9
5
4
12
8
14
10
7
15
6
17
16
3
11
22
2
21
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.37
11 0.41
12 -0.14
13 0.72
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.56
2 -0.36
20 0.16
21 0.16
22 -0.15
3 -0.81
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
5 -0.62
6 -0.62
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 acceptor
4 4 5 6 13 cation
5 1 2 16 17 19 rings
6 12 14 15 16 17 18 rings
6 3 4 7 8 9 10 rings
6 5 6 13 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012F200000001

> <PUBCHEM_MMFF94_ENERGY>
65.7055

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240489129826222481
10906281 52 18042136487371339526
11089746 13 18342171189756201248
117890 112 18413107282102518252
12236239 1 18412259532192732302
12596602 18 17822012008252696369
12788726 201 17845939502881750353
13073987 5 18335702805789385058
13103583 49 11674872265032850375
13167372 99 18410573968631205376
13177829 73 18413107256037419416
13288520 33 9223231849681527003
13583140 156 14490740308415868967
13631057 29 18263639748896454515
13785724 45 17903067838514023786
14739800 52 18129922568989535960
14790565 3 18334297595527105436
15183329 4 18343023272802919686
15348495 7 15792021120556517440
15716309 27 8935003676526193948
17349148 13 11455897983463418190
17780758 139 11818987487821599599
17870717 6 15769774663437258815
18222031 100 11455891334848977006
18608769 82 18339365288012491731
18643901 69 15697709424742653837
19427546 20 18343294895567869327
19489759 90 17561365097254741454
19784866 240 10375865282294547019
20281389 69 18113897160791533716
20511986 3 18341035368089815456
21150785 3 10447642535627959928
21315759 148 13695862606800647944
22950370 63 8790891782864450766
23198884 109 18060137643774052335
23402539 116 18201717366615667692
23402655 69 18342174483869627214
23559900 14 16845281761328591571
270888 7 18339644430600342817
2767999 5 18410007745585695888
2838139 119 18342174483648204488
293599 30 18334295383597653870
3472631 163 18272090466243792813
34797466 226 16701462398089760556
397830 11 13407083660246002844
441001 317 18343301500262050059
465052 167 7853579015697132816
474 4 18334856087351946275
5104073 3 17822567330771318506
543368 44 18412823607923327369
6299153 45 18267303141071567498
6328613 192 18336271249301649924
633830 44 18409730655707635430
636775 72 18270396222111132648
7062679 6 18412830178780373540
76465 3 9439402423718124483
7970288 3 9511454511798331153

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
15.99
2.14
1.04
9.71
0.08
-0.04
9.88
-1.06
-0.69
0.27
-0.99
-0.03
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.409

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4849
  -OEChem-09031415243D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.4451   -2.8833   -0.8600 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.3220   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -3.7105   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -2.7635   -1.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.6283    0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059   -0.5822    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    2.2597   -0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -3.3761    0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    3.4591    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    2.3773   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    4.2365    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    3.8555   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    1.1531   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.1656   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.2688    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.2760   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.1586    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -1.1139   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    0.3275    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.5394   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.5886    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.7021   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.8071    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.9207    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.9732    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    3.2238    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    4.0433    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    2.0866   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.8183   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    3.8942    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    5.3141    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    4.4312   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    4.0337   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    2.2653    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.9771    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -4.0907    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -3.4653    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.4639    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.6613   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.8472    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -1.0500    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    1.7314    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.1433    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4849

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.37
13 0.1
14 0.08
15 -0.15
16 -0.01
17 0.09
18 -0.15
19 0.63
2 -0.17
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.65
34 0.15
35 0.15
36 0.42
37 0.42
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.5
43 0.15
5 -0.65
6 -0.57
7 -0.84
8 -0.98
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 5 6 19 anion
5 7 9 10 11 12 rings
6 13 14 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012F100000001

> <PUBCHEM_MMFF94_ENERGY>
79.8836

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342457003689624457
10165383 225 17917426472197061650
107951 10 17103440666644690652
1100329 8 18338240482446115658
11578080 2 17461127084679447452
12553582 1 18335691733305504522
12633257 1 18189071866716456835
12788726 201 18188494545649351896
13140716 1 18338525256648741355
133893 2 17463662627386758264
13583140 156 17749379404204305659
14022347 108 18336842896241780350
14178342 30 18198915716904989577
14223421 5 17692249638427511266
14713325 29 17762062034734075102
14787075 74 17749116594991803568
14790565 3 18339940237429655364
14943834 7 17979064208753924135
14955137 171 18336840731103399027
15475509 35 17168444739250895745
15513586 35 16323075435915414352
1601671 61 18338524014970896873
16945 1 18200861881928464086
17980427 23 17916289696863332796
19319366 153 17749962158468096210
20028762 73 18130786819795628895
20600515 1 18343863320850283484
20723712 36 18340775857660356737
20739085 24 17981913855642169699
20905425 154 17693946597312618020
21033648 29 17917418788194413153
21421861 104 17832422377460096155
22182313 1 17978232656336722285
229495 10 17458615731639415934
23366157 5 17970066862091395933
23419403 2 16474234056174969916
23558518 356 17397838250597609836
23598288 3 17680680676270579810
25147074 1 18126000714097923415
2748010 2 17907300953525953575
34934 24 18335989782735051596
394222 165 18118140270626456993
465052 167 18114473314023094891
484985 159 14569246259299706754
5104073 3 18192171454773153457
5265222 85 18270683061881719510
59554788 170 18125727781616479470
59554788 191 18334854970666023045
7097593 13 18265042716525623616
81228 2 17982693585306238294
90316 7 18264184960164516088
9981440 41 16971337260865794856

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
6.56
4.88
1.55
3.46
3.17
-0.23
-1.31
-3.75
-1.17
1.78
-0.91
-0.48
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.311

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4848
  -OEChem-09031415243D

 47 50  0     0  0  0  0  0  0999 V2000
    1.0224   -1.3931    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.3803   -2.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.2604    0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.1027   -0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.1584    0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.5525   -1.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.2860    1.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.5608   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.3172    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.1588   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.7191    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8316    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806   -0.6749   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.3389    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    1.1124    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.2924    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.5540   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.4380   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    1.9615    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.7808   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    2.8283   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -2.6319   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    3.2203    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    3.6564    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -3.6275    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -3.4064    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0433   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -1.4066   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.8831    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    2.0277   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -1.7210   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.8718   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    0.1283    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.5430    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.3952    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4893    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -1.2498   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -1.3349   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.1186   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    1.6393    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.9482   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    3.1879   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.7938   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    3.8532    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    4.6349    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -4.5461    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -4.1466    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
23
12
8
20
11
10
14
17
19
16
3
6
4
9
21
7
15
5
18
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.27
11 0.27
12 0.33
13 0.27
14 0.57
15 0.12
16 0.43
17 0.09
18 0.12
19 -0.15
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.16
3 -0.81
4 -0.81
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.29
6 -0.55
7 -0.62
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 6 donor
1 7 acceptor
6 15 17 19 21 23 24 rings
6 3 4 8 9 10 11 rings
6 7 16 18 22 25 26 rings
7 5 6 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000012F000000001

> <PUBCHEM_MMFF94_ENERGY>
121.2803

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 17256251441667786350
10764073 3 16768499471848779251
107951 10 18127698127917273477
11578080 2 14324764647779467889
121448 382 17894344510320374322
12156800 1 17766046875289531557
12173636 292 18265896856698425601
12788726 201 18411125931894883443
13583140 156 12757440487876645892
13994607 96 15430039833444857172
14114211 68 18045196282012759031
14347332 77 18410008858220011834
14713325 29 18342185452941898510
14955137 171 17975151026103494747
15463212 79 18189613847990685568
16994733 274 14997099472772855231
1813 80 17770241644882163063
21756936 100 18198629834727902624
22393880 68 18341335509812319118
22907989 373 18409734001391687412
23557571 272 18337945813540868312
23559900 14 18342166809042774312
266924 78 17469863503853532901
2748010 2 16961504749580917427
283562 15 18261956365969974010
3380486 145 17690004857002111306
394222 165 17028498714626169953
4058900 60 17834681500678752897
437815 12 18197776807595500351
44062 13 18271538498648334742
460360 51 17822564998472708178
469060 322 17023199240004363625
4921388 177 18411139121475471348
4938544 92 8935001439407603278
497634 4 18260839228033499836
531348 171 17677043543783659114
53917941 68 18337667504134779872
57262259 84 18339644550442189075
59755656 520 18265338317470552528
621550 5 17972601271248828731
70251023 43 17487877098766144093
7399639 24 17914046758305755152

> <PUBCHEM_SHAPE_MULTIPOLES>
498.42
9.61
4.21
1.81
22.45
0.14
0.77
1.81
3.69
-7.05
-1.42
-1.15
-0.36
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.303

> <PUBCHEM_SHAPE_VOLUME>
269

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4847
  -OEChem-09031415243D

 53 56  0     0  0  0  0  0  0999 V2000
   -8.2350   -1.5455    1.8496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.8428   -1.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -1.0217   -1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.4852   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.8773   -0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046    1.0067    1.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.3818   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    1.7307    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.5917   -1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    1.1334    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.9863   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.9573    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.0276   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.4175   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.8922   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.4326   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    1.5035    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.4263   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147    0.5173   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681   -1.7425    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.1275    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    2.8103    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.1381    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833   -2.1219    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -2.0877   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644   -1.1816    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -0.6843    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -2.5800   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -1.8526    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    2.0464   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    2.8245    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    1.4335    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    2.6725   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.1931   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.0438    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.5267    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    1.2897   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.1094   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.1393    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.3266    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    2.5133   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    1.0943   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    1.5471   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -2.4829   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    3.6062    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    3.1220    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.7327    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    0.8686    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -3.1489    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -2.6305   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257   -0.1228    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -3.5241   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756   -2.2753    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 27  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4847

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
211
20
151
114
191
25
126
105
136
132
73
169
173
196
104
153
185
10
3
127
202
123
183
70
137
60
26
170
209
158
57
92
214
65
157
120
52
106
31
124
87
140
174
93
58
5
184
201
216
4
150
64
37
54
119
203
7
138
61
38
208
141
63
148
125
39
189
194
33
101
109
199
161
44
154
43
122
15
182
36
147
116
50
40
205
47
62
179
215
206
219
180
53
178
177
165
111
21
198
108
166
193
181
68
75
200
23
96
51
149
128
17
56
143
167
49
102
144
175
95
162
94
204
163
32
67
103
83
107
112
188
78
19
186
99
14
85
133
115
89
46
220
192
9
156
77
13
22
187
172
98
74
152
12
217
66
42
164
130
131
145
135
30
100
142
81
90
139
97
69
210
84
76
45
41
110
121
79
118
195
86
134
113
168
34
11
117
27
6
197
160
18
59
48
213
155
71
8
171
212
129
91
35
82
29
2
24
218
55
207
88
72
28
80
159
176
146
16
190

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.27
11 0.27
12 0.27
13 0.42
14 0.14
15 -0.12
16 0.09
17 0.03
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 0.5
22 0.14
23 -0.15
24 -0.15
25 -0.04
26 0.19
27 -0.14
28 -0.15
29 -0.15
3 -0.57
4 -0.81
43 0.15
44 0.15
48 0.15
49 0.15
5 -0.23
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
6 16 19 20 23 24 26 rings
6 4 7 8 9 10 11 rings
6 5 21 25 27 28 29 rings
6 5 6 15 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000012EF00000001

> <PUBCHEM_MMFF94_ENERGY>
69.973

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16845574222757902561
10029044 110 13038644899561708627
10066227 112 8935000377838453234
10280341 67 13470146025647077859
10554248 39 11891600300861559168
11135609 12 18411417319576614958
11386260 185 11386364808584529674
11387372 6 18114466781789930827
11991303 11 13695876964839669225
12166972 35 17458064871924389932
12342043 65 18408036299825891996
12616971 3 17203319035796328332
12778500 126 13039189174674709046
13533116 47 18343300396772265096
13668630 136 17748825211171956984
13673619 4 18259703406689094373
13685833 64 18410009914770793240
13782708 43 18333445430865153600
13911987 19 12685091484645148341
14294032 229 16372117794963300373
14400156 162 18412553102810075835
14420673 8 18260271871960804803
14556957 393 14273740594837398535
14767858 380 14851602185273690121
14931854 50 12179842784172539878
15350500 55 10231745696378291594
15352257 5 18408041818478844802
15419008 91 18115003277995375452
15510800 12 17895205428014912347
15721738 202 17989203716624262810
16110190 28 17988640835105429439
16992779 147 17558820935155710112
18335252 98 18261113015134956824
18608769 82 18187082866839913290
19377110 9 16702021972193411528
20105231 36 17775290457012953334
2026 5 18187363225595041635
21150785 3 13262399951079763208
21344244 181 18114185254255157410
21424621 283 12103850051162166237
21623969 137 18131634477964988334
21781051 124 16950576505558822323
21781055 127 15123244247162434456
21792934 111 18060414690998729273
21814621 53 18412538821648645401
2303208 19 18260823800031034557
23522609 53 16916226739926067897
25122255 55 18261115183560529258
2838139 119 8718288852723886735
3178227 256 18202280304275108654
3383291 50 18186803608277617051
392239 28 17775000206484217535
404807 78 17167874088168333794
439807 62 18335140864662459842
4461854 278 17418092110065708310
465052 167 18272365340293281516
504579 68 13623532350847845872
5104073 3 17917430895681281800
58083652 198 17774992510446668217
5937810 71 8790621299543338283
6009941 240 18338796703004117741
8863177 126 18410290333038025094
9831232 110 18187647964229321758
999808 66 18408323281013719727

> <PUBCHEM_SHAPE_MULTIPOLES>
562.85
23.62
2.57
1.52
5.2
0.3
-0.25
16.94
9.07
-1.8
0.39
1
-0.19
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.646

> <PUBCHEM_SHAPE_VOLUME>
307.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4843
  -OEChem-09031415243D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.9783   -2.0049    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5514   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.2542    0.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.4805    0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    1.5146   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.2329   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.2503   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.8170    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.1496    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.0082   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.7551   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.3109    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8658   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.4028    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.4139   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -0.7198   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    1.0330    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.7458    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    0.4279   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.9080    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4843

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
19 0.37
2 -0.57
20 0.37
3 -0.66
4 -0.8
5 0.3
7 0.06
8 0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000012EB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9798

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18410013212989230562
12897270 3 18342741836122231476
15775835 57 17822569408802603828
16714656 1 18408040706377428281
18534176 82 18411422851320516310
19837323 101 18336837381271475345
20201158 50 17989204832840661182
20871998 184 18270966872238665239
21040471 1 18336256834831559657
21293036 1 18335409188960902837
23235685 24 18410286982763035045
23402539 116 18339625798361916709
23552423 10 18046054969980965915
29004967 10 16702297949269085136
369184 2 18409448076675837968
5084963 1 18271804558317376969

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.86
1.45
0.87
1.94
0.28
0.07
-0.66
0.55
-0.82
-0.1
0.25
0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.22

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4839
  -OEChem-09031415243D

 49 51  0     1  0  0  0  0  0999 V2000
    0.8683    1.0198   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.8509   -1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5030   -0.0086 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2556    0.8420   -0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9892    2.1264   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.3499    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.9314   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.7059    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -1.6726    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953   -1.9159    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.1056    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.0436   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.1570    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.3612    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.5080    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -1.3338   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.9103   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.4858    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    2.6643    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -2.4833   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    3.0665   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -3.6354    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.4435    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -3.6341   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.6646   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    2.4245    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    2.9490   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -0.2306    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.2717   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.8137   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.8255   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    0.6181    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.8865    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -1.5778    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -2.5612    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.1723    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278   -1.8787   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -1.2057    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -2.9139    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.9066    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -0.4677   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.6320   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -2.4975    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    2.9575    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -2.4845   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    3.6713   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -4.5319    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.3431    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -4.5296   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4839

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
152
97
243
20
167
121
169
26
78
19
237
185
113
28
119
170
36
151
23
293
131
118
273
159
12
163
147
158
184
196
146
70
199
18
10
230
215
259
71
282
177
287
52
73
270
61
226
207
143
248
99
100
40
262
150
271
94
247
66
98
242
281
190
266
161
64
171
129
15
213
14
22
179
263
227
200
192
211
84
284
206
63
17
267
65
62
210
87
44
45
104
68
186
234
180
85
102
239
160
182
89
11
101
79
27
7
256
187
261
166
201
53
249
275
280
6
258
103
120
80
253
8
82
157
202
228
58
3
123
260
108
292
81
209
231
217
153
254
74
145
198
5
88
29
164
286
9
48
117
72
283
175
274
174
252
31
212
290
195
229
24
189
277
238
57
188
138
268
46
75
135
125
38
244
111
154
191
181
130
136
86
77
219
291
47
250
105
39
193
60
149
34
13
222
141
205
59
223
245
137
216
288
69
172
55
257
25
106
41
246
35
204
21
168
251
183
90
162
178
56
203
49
235
33
272
92
115
276
156
37
67
116
126
289
265
107
32
140
294
224
233
132
148
96
93
110
50
220
221
95
269
43
240
112
127
83
214
285
278
236
91
197
51
133
124
128
109
54
255
42
279
225
208
139
134
165
264
241
144
30
16
122
218
142
155
2
76
176
4
194
232
173

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
11 0.35
12 0.66
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
4 0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
6 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
6 13 15 17 19 21 23 rings
6 14 16 18 20 22 24 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012E700000001

> <PUBCHEM_MMFF94_ENERGY>
57.4455

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18122630719575078840
10670039 82 18049177849841293412
1100329 8 17977663113165987202
11036077 51 18338797814988580291
11045515 52 17973720565659221229
11101153 10 17977394059694055036
11265709 11 18050296057181022451
11405975 8 18411418380766022008
11552529 35 18412546547988387304
12107183 9 18193556658507808642
12160290 23 18123783978476253257
12633257 1 18337110038991518036
12643181 29 18124599683404117894
12788726 201 18337943601738576643
12892183 10 18270394023013204996
13004483 165 18268708497093878183
13134695 92 17694500756164362119
13140716 1 18341612599310837800
13149001 5 17411095792538236423
13533116 47 18337387266108637250
13583140 156 17604436171834618761
13631057 29 18195249043041994436
14251740 79 18336815430004952855
14866123 147 18336542703407457083
14955137 171 17329726323082785635
15042514 8 18336552707108638123
15250474 111 18334289873508365978
15420108 30 17905038154327708577
15842332 3 17969524742998158676
16728300 4 17172640255972664001
17492 89 18337107973149587618
19141452 34 18263643970637406828
20286276 3 18409454704543527204
20600515 1 17767710590827320463
21033648 144 18339348704843412900
21033648 29 18121202204773720256
21065198 48 18411701015373346276
21478907 32 18337109089740539507
21703447 108 18196359532595571616
23402539 116 18268991054634300375
23558518 356 18261402177691469402
23559900 14 18263914609052875150
23598288 3 18272085015471267374
23622692 118 18410849997425919414
255183 313 18270697385296081713
283562 15 18337950207319260251
312423 11 18335427910749602980
38695281 34 17977100159223287473
5104073 3 18341323445254102648
532947 4 17762619486491223119
53777708 50 18335708281941272084
5486654 36 18259990357859883858
56633871 153 17975685100891532210
5924683 9 18411696608204079314
59755656 520 18338793391267542501
7097593 13 18333734594128794512
7164475 11 18336827610157540916
79837 15 18269561533296139537
81228 2 18267607839009988295
9709674 26 18411985767099212038
9981440 41 17131266827356810263

> <PUBCHEM_SHAPE_MULTIPOLES>
477.19
10.85
4.73
1.15
18.16
1.07
-0.1
2.05
-1.44
-6.53
-0.49
-0.76
-0.22
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.331

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4832
  -OEChem-09031415243D

 54 56  0     1  0  0  0  0  0999 V2000
    1.0094   -0.2796   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4546    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.8091   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.3257    0.3271 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.3390   -0.0451   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.8295    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.8396   -1.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8682   -2.5646    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.3248   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    0.2937    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.3440    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.7785   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.8636   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.1439    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -0.7086    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.3718    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.5391   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    2.1892    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.3635    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.8593   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -1.0532   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    3.5709    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.8778    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    3.2408   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -1.7226    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.0967   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.3093   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    1.0225   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.9623    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -2.2039   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.7202   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.2855    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -3.6390    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -2.7461   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -2.9333   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    0.0940    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949   -0.2046   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -0.2389    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.3717    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.3471    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    2.2056    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.0185   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.3294    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    0.0835    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -0.0455   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.8013    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.5022    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.2156   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -0.9375   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    4.2373    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -2.3991    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    3.6505   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285   -2.1242   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    5.1724   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4832

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
125
336
421
166
301
130
63
163
498
478
360
337
416
394
473
410
279
65
261
151
316
334
122
328
41
93
408
321
118
388
395
218
369
272
359
387
190
482
220
84
355
274
303
142
127
487
101
126
458
486
52
178
24
222
250
260
145
352
401
12
324
445
56
136
293
358
23
226
174
45
161
89
214
51
449
397
318
211
364
203
488
414
431
379
212
236
181
15
36
32
43
248
224
225
382
257
323
140
349
429
459
46
179
277
306
322
430
391
238
483
393
149
76
302
406
217
39
426
425
165
373
180
113
420
305
171
390
168
207
234
98
427
366
315
50
30
398
494
489
259
183
135
462
172
287
5
177
108
404
150
210
227
422
9
249
244
490
103
94
407
484
85
197
62
403
455
120
81
267
201
264
38
139
49
208
417
466
40
368
107
219
77
92
418
115
480
82
263
215
370
213
367
485
144
457
192
191
347
265
21
152
297
28
493
78
14
280
6
433
463
1
434
156
11
255
365
338
16
194
381
8
361
124
64
320
253
413
173
442
309
186
311
345
454
423
450
27
444
335
61
436
184
229
164
216
114
158
102
332
148
308
129
69
363
439
377
343
60
500
223
47
245
48
481
392
80
460
491
495
384
235
317
110
341
221
128
492
58
419
374
29
83
3
296
456
87
262
91
289
182
300
465
170
26
167
451
86
310
298
54
281
123
435
200
378
232
331
333
79
380
252
96
53
273
59
104
385
295
66
464
282
71
278
121
35
294
90
75
105
189
134
138
99
461
268
477
344
33
475
70
441
476
353
474
299
269
73
20
196
176
57
175
202
42
479
256
237
470
254
258
147
157
4
402
162
330
169
499
31
141
275
116
131
204
312
288
452
228
497
233
44
187
67
185
440
468
412
292
155
448
137
396
307
17
100
117
284
276
362
106
159
243
496
428
55
314
327
326
286
153
339
19
143
193
13
88
342
346
424
325
432
247
266
383
386
290
270
209
251
376
25
319
231
246
350
198
453
304
195
37
188
132
329
467
242
199
160
438
97
240
68
133
437
357
405
356
469
472
34
283
271
415
372
10
7
400
313
239
112
409
119
22
146
446
411
95
72
285
371
154
375
291
443
205
74
206
471
111
230
351
348
399
18
340
354
447
109
241
389

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.5
11 0.5
13 0.66
14 0.63
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
4 -1.01
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
6 15 17 19 21 23 25 rings
6 16 18 20 22 24 26 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012E000000002

> <PUBCHEM_MMFF94_ENERGY>
86.0158

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409173225129762610
10670039 82 18337971038723023236
10930396 42 18049971636778951312
1100329 8 17979641456864464028
11045515 52 18334293189022327277
11101153 10 18336558183234268756
11578080 2 16914846672723605065
11595378 159 18412827967220232910
12403814 3 18201433666756441247
12422481 6 18055097392742400345
12516196 113 18337392738039514115
12553582 1 18265921166339882607
12596602 18 17386277792633919856
12788726 201 18261664909246148075
13004483 165 18411133607033148047
13134695 92 18339081622486012693
13140716 1 18124597750024450574
13224815 77 18271528606753161006
13544653 18 18411984680540771839
13681431 1 18265339589376951597
13911987 19 18117293646683112662
14223421 5 18339927000440110702
14787075 74 18189051061220031010
14840074 17 18130791221302663367
14955137 171 18053671549108869459
17349148 13 17603873282000027398
17492 89 18338515214736407762
17809404 112 13118006587332467032
1813 80 18270694155143018959
18769570 83 18260266309825117221
18785283 64 17903930199041810603
20600515 1 17968956274185737567
21033650 10 13985776236439244838
21049683 271 18118406378731967293
21304303 282 17611154115208628333
21524375 3 17398684402215383809
21703447 108 18337102350858322282
22907989 373 18198607861548589277
23419403 2 18192410056658866805
23557571 272 18409443648706941629
23558518 356 18116442439941376442
23559900 14 18040434365340074294
283562 15 18335700503444067963
312423 11 18264220131789281926
3187 122 18409157809938541496
3493558 16 17894345583988742325
350125 39 18342178804828305678
3886686 26 17398080791712036034
469060 322 18337121123954339680
5104073 3 18267578010589089194
5283173 99 18115576055392333645
6004065 56 18266733770226810911
6913067 236 18130490994467563694
7097593 13 17612031478032196834
7164475 11 18336549296134354918
7399639 24 18201721734729556134
81228 2 18191884339844986037
9962374 69 18123750018819742739
9981440 41 17411589447136037786

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
10.14
3.94
1.44
5.59
4.39
0.09
-5.04
1.12
-1.7
-0.03
-0.43
0.07
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.009

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4831
  -OEChem-09031415243D

 39 41  0     0  0  0  0  0  0999 V2000
    2.8411    2.3219    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    1.3293   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.7847    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.2769    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -0.1788   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.4152   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -0.5647   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.7788    0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.0843   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.3605   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -1.2064    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758    1.1512    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.5101    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -0.3524   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.9364    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.7373   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9636    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -1.1671   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.1963    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.0275   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.4748    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    0.1133   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.8197    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.3344   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    1.3910   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.3411   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -2.1945    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.1350    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.2940    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    1.9064   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -0.2859    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.6965   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -3.3297   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    2.9888    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.0636   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -3.5832    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.9445    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -4.4760    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    1.4251   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4831

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.37
11 0.27
12 0.27
13 0.72
14 0.41
15 0.09
16 0.37
17 0.16
18 -0.05
19 0.47
2 -0.65
20 0.03
22 0.71
3 -0.57
31 0.36
34 0.15
35 0.15
39 0.5
4 -0.84
5 -0.9
6 -0.57
7 -0.62
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 20 anion
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 22 anion
4 4 7 8 13 cation
6 4 5 9 10 11 12 rings
6 6 14 15 18 19 20 rings
6 7 8 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012DF00000001

> <PUBCHEM_MMFF94_ENERGY>
62.1632

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.245

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334011679205921167
10411042 1 17690844454126030982
10906281 52 18263384549874857489
10967382 1 18412263922187125638
1100329 8 18340483482156907954
11488393 25 17558568931817251366
11578080 2 14058726813774621701
12011746 2 18411144636635407622
12107183 9 17549830984631209561
12236239 1 17561083605298602153
12592029 89 18336544932816977402
13140716 1 18340482373796649058
13402501 40 18335986449766732707
13533116 47 13398366646452163100
13836976 161 18408045125904005548
13862211 1 18413103970118510014
14178342 30 18054221034503686160
14787075 74 18341894129531117254
14790565 3 18411143562240001389
15196674 1 18411699910870483964
18681886 176 18410852200696728096
19591789 44 18339921644410118647
19784866 9 18412261714215174561
200 152 18131912654855201745
20028762 73 18130783516126969247
20567600 347 17967533449935945523
20645477 70 18271806774984810207
21054139 6 18341885329618258583
21267235 1 18341338850679326479
21421861 104 17971472888586937587
21521721 280 18270687574641393569
21709351 56 18409441497134289053
23402539 116 18342451560440935958
23557571 272 17385720258349428933
23559900 14 18123744266808039163
239999 70 18201163169589558518
2871803 45 18411983516156144383
3004659 81 18333734598761268076
335352 9 18412544314320355732
33824 294 18410292475820634211
34934 24 18341609270674149807
350125 39 18411419522911318036
3545911 37 18410293601935431109
3680242 22 18336264531360668242
4072396 5 18337097978617862602
4073 2 18186809097319037379
4214541 1 18411699868591009801
4340502 62 16732982033524956786
465052 167 18186802478589726834
474229 33 18410575097711907374
5104073 3 18411982485722807177
5486654 2 18411705404286610582
59755656 215 18341618075220249270
6138700 20 18338237064338327038
9709674 26 18338522945919906359
9999458 23 18335700563821367604

> <PUBCHEM_SHAPE_MULTIPOLES>
410.24
11.45
2.74
0.68
5.73
1.8
0.01
-1.81
-0.5
-0.84
0.37
-0.02
0.12
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.379

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4828
  -OEChem-09031415243D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.1604   -1.6209   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -2.9044   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2789    0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.1809   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -2.0538   -0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5922   -0.6472   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.5938    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.1067    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.3212   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.0189   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    1.4991   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    2.5532    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.8802    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3310   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.7482    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    0.1634    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.4624   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.1640    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.4577    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.2793   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.7628   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.9945   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.0897    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.5244    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -3.1471    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    2.5012   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.9314    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.0507   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    2.6242    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    3.5602    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.2294    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.2429   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -2.7860    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -2.9124   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    2.8328   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.6170    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.4413   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -1.7492    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4828

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
128
39
142
15
146
122
77
107
131
89
138
140
88
97
145
9
42
139
123
73
92
105
8
94
31
50
76
27
90
98
101
59
29
72
10
143
147
65
85
127
134
45
144
137
63
83
99
36
96
67
33
14
66
110
18
55
82
106
79
21
111
6
102
69
12
86
61
35
91
78
7
30
41
75
121
53
44
126
64
115
46
114
80
48
130
74
40
71
52
124
84
108
120
87
2
11
113
103
24
34
22
3
141
17
43
109
25
57
38
132
26
118
95
119
93
135
13
125
16
60
47
136
68
112
4
19
70
23
58
20
28
129
49
133
62
117
104
32
56
37
54
81
5
116
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.3
18 -0.15
2 -0.68
23 0.36
3 -0.9
32 0.15
33 0.15
34 0.4
35 0.27
36 0.15
37 0.15
38 0.15
4 0.03
5 0.28
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 7 11 12 hydrophobe
5 4 9 13 14 17 rings
6 9 10 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000012DC00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6275

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18128267859592335096
10366900 7 18410291458008109752
10608611 8 18336546001931348887
11715629 250 18412545426917585414
12403259 226 18047191847850701255
12633257 1 18191866717114116737
13083527 12 17469057999996691475
13140716 1 18189900807798849691
14026960 21 18410011061004867370
14223421 5 18408325458161004199
14386348 128 18413106186495760104
15475509 84 14517228162463908393
15806764 133 18053964856493965071
173720 79 14780097560302256293
18981168 100 18264751208278371723
20645476 183 15051743009643388631
20681677 76 18337103458816849055
21524375 3 18340482391546652546
23175994 123 17768256712893368934
23419403 2 16309068907159920419
23557571 272 18113904891932983659
23559900 14 18041569014005446519
238 59 18054191450262568668
2748010 2 18261114019930217287
3187 122 17822566222237752053
3524813 1 18341895259413614376
44154327 71 18044101378336537676
6049 1 18264778674594431015
7097593 13 17244684690146699754
8050 44 18410846646881761144
81228 2 17895204268420850587
9925002 15 16616172417550342254

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
7.18
3.31
1.16
3.24
0.29
-0.09
-2.69
-1.74
1.23
0.43
0.08
-0.31
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.933

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4826
  -OEChem-09031415243D

 37 37  0     1  0  0  0  0  0999 V2000
    0.9001    0.1186    0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0828    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -2.2135    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.9101   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -4.1128   -0.9306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.2526   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.0124    0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4309    1.5131   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    2.4914    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    1.0974   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.3274    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.9674    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.0774    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.3268    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.1610   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -3.2294   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.6921    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    2.1134   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.8128   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.3741   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.6450   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    3.3996    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    2.6428    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    2.4219    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.1934   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.0428    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    1.9513   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.4743    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.4707    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.2396    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.9949    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.3116    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.2826    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.4081   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.5502    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    3.0945   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
68
29
25
32
39
3
59
8
50
38
65
44
66
17
14
55
58
37
40
30
43
49
18
41
12
63
46
45
13
26
34
60
35
21
64
31
67
33
47
48
52
27
36
9
11
57
1
15
10
28
54
51
7
69
61
56
42
62
4
24
6
20
19
23
16
5
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.7
12 0.55
13 0.1
14 -0.15
15 -0.15
16 0.62
17 0.16
18 0.16
2 -0.55
3 -0.51
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 -0.56
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
4 1 2 3 12 cation
4 6 8 9 10 hydrophobe
6 4 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000012DA00000002

> <PUBCHEM_MMFF94_ENERGY>
74.3817

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18190176781133716869
11833330 49 17619058877509287515
12173636 292 18339920540698196613
12500047 106 18269557294542953412
13681431 1 17554337907925385583
14123255 52 18411135874390674000
14415576 193 18336266743252604553
14648413 74 18049161073302414779
15502722 9 18268996384329979399
15775835 57 18261112997538466760
17134986 127 18411420609379281854
17539 30 17768524246216423758
18186145 218 18060143166885964112
20233049 118 18410012148143841952
20645476 183 18336547221849786530
20645477 56 18198067074127237616
20671657 1 18269558230402718767
21524375 3 18334296491356260122
22620623 9 17697337444213174678
23557571 272 17697047190460453892
23558518 356 17757550034050433880
23559900 14 18122620553377004435
23598291 2 18042105683402188770
2637199 183 18187939386624388300
298252 57 18335425698730740882
3060560 45 18410014295516070798
458136 41 18270415896928293915
633830 44 17918278653532525569
7097593 13 17678435507506793354
7164475 11 18052524767145646598
7364860 26 18194967344278598151
7808743 9 18122061181110878464
7832392 63 18263641943507983528
81228 2 17618780701077971026
84936 31 17985535655175536311
9925002 15 17545612609265511159

> <PUBCHEM_SHAPE_MULTIPOLES>
345.53
7.65
3.52
1.12
2.2
3.98
0.01
-6.01
0.46
0.2
-1.22
-0.92
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.687

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4814
  -OEChem-09031415243D

 48 50  0     0  0  0  0  0  0999 V2000
    2.3265   -3.1710   -1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.8074    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.7249    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.2139    1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -1.3248    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    3.5761   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    2.1629   -1.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.6843    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.7315    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.2050    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.6901   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.1208    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    0.9207    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.7372   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -0.8504    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.2302    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -3.2166   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.6075    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.5816   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    0.9510    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    1.6077    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.9015    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    0.8959   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    1.6120   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    2.9245    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -2.5197   -2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    2.9119   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821    3.1467   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.4410    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.2200    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.6506    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -3.1966   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.9711    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030   -1.4987   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -4.0055   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.7612    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.6730   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -0.0677    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.4042    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    3.4588    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467    0.1280   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.1252   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    3.7506    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.4547   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.6458   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -2.9821   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    3.4711   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    4.1554   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  2  0  0  0  0
  7 23  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4814

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
99
51
333
326
280
334
289
339
252
142
81
292
287
199
195
235
335
238
141
228
300
341
224
77
140
111
58
148
183
255
320
308
312
345
191
28
330
340
144
230
307
284
220
271
231
202
236
184
215
221
288
143
147
327
331
83
322
74
57
240
290
305
187
294
173
37
227
176
323
301
116
282
42
160
208
229
177
94
179
279
197
242
316
315
27
317
182
127
257
302
135
146
150
325
11
245
281
213
277
178
76
298
4
222
223
309
204
67
84
29
152
171
344
347
207
253
145
318
278
82
321
59
256
338
234
212
13
239
306
85
108
265
157
189
210
36
164
273
343
233
130
31
264
114
35
336
48
168
276
303
198
346
170
34
106
93
337
295
169
89
162
97
167
44
14
251
46
269
291
129
159
270
319
254
283
248
310
258
243
154
151
66
190
137
214
75
259
18
161
68
219
193
188
297
87
49
22
118
166
268
181
272
261
329
172
201
274
260
244
107
131
293
200
249
311
40
71
247
216
120
211
180
9
196
17
237
192
19
70
218
10
102
209
80
109
12
21
138
101
328
79
194
225
232
174
342
24
133
262
90
122
153
56
55
186
217
20
72
267
286
241
226
6
296
314
5
266
332
285
15
125
121
185
30
117
38
136
250
32
61
92
104
33
313
16
324
123
205
65
103
158
126
113
62
110
73
263
165
134
132
39
43
124
149
304
163
203
206
139
3
41
128
64
69
155
156
96
53
275
112
86
95
98
246
88
45
7
299
105
78
52
115
175
63
100
54
47
8
50
2
26
119
60
91
23
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 -0.15
11 0.08
12 0.54
13 0.44
14 -0.15
15 0.44
16 0.54
17 -0.15
18 -0.14
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 0.16
24 -0.15
25 -0.15
26 0.28
27 0.16
28 0.16
29 0.15
3 -0.57
32 0.15
35 0.15
36 0.37
37 0.37
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.73
6 -0.62
7 -0.62
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
6 6 18 20 22 24 27 rings
6 7 19 21 23 25 28 rings
6 8 9 10 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000012CE00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6565

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18338518539098695034
10811444 77 18342175527625613268
11796584 16 11167401469273047130
12422481 6 17458058265916503253
12633257 1 15430599579394944678
13383661 66 12749232715169524749
13627167 48 18198074585983333833
13782708 43 11384111938242117441
14251764 38 18338514123904002417
14347329 18 18411133670967184224
14790565 3 18263364866261480808
14848178 96 18341609262036476323
14951699 99 17676211277119699068
15082195 135 18272647905184188163
15163728 17 18411705412713125223
15510800 12 11239409611743532885
15575132 122 18337112392285612161
15961568 22 18260547844504212725
16988056 13 18127130767195787446
17980427 26 18189036643115726939
20058555 10 18334011705271546333
21388113 180 18409448072713414005
21859007 373 18200581610292170544
22122407 14 17968377961008003504
23559900 14 17845085161046600867
25025965 108 14760739567475047052
2748736 6 18336254708649265781
2838139 119 18337666520391706842
3388396 114 16682035376194436732
4058900 60 18408889524764231667
4144715 1 18040725787255366914
437795 139 12966856689132973420
439807 62 11383832697292251697
550186 72 18194680600088892315
57724786 102 18260539009693005690
7970288 3 9871208132195127092

> <PUBCHEM_SHAPE_MULTIPOLES>
538.69
16.08
4.9
1.63
7.45
0.75
0.19
19.52
3.99
-1.89
2.07
-0.43
-0.18
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1160.45

> <PUBCHEM_SHAPE_VOLUME>
293.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4810
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.4356   -3.1556   -0.0540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.6323    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.8299    0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -1.1141    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.3039   -1.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.2575    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9871   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.1390    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.6296   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -0.5278   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.6192    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.7351    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4405   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.3528   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    0.8919   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    3.0101    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.8365   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5400    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.7098   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.3392   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.4481    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -2.0206    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    1.8953    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.9448   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.2467    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    3.2372    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    3.3101   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    3.5901    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4810

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
11
7
3
10
8
12
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.55
11 0.1
12 0.39
13 0.49
14 0.48
15 0.14
16 0.28
2 -0.36
21 0.4
22 0.4
3 -0.82
4 -0.55
5 -0.7
6 -0.62
7 -0.62
8 0.37
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 donor
1 7 acceptor
3 6 7 14 cation
4 3 4 5 10 cation
5 3 5 8 9 10 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000012CA00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2825

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260258681256376314
10967382 1 18411136892260915459
11132069 177 18412542106891762032
11578080 2 17390469156233226172
11680986 33 18125995216286654865
12403814 3 17603583019704644437
13380535 76 18412825750658736839
13538477 17 18334011709571365890
14115302 16 18334863822371528268
14614273 12 18045498617128985893
14790565 3 18268440053190862289
14911166 2 18412538813000096749
14993402 34 18413105048461035541
15669948 3 18410291458172042814
15775835 57 18114185228521645934
16945 1 18341902891290618939
17846911 113 18340764858037887568
18186145 218 17385721391935996718
193761 8 17979069710970981673
20279233 1 17346881148122175870
20510252 161 18200030612472967928
20645476 183 18114470027914203263
20871999 31 18340203098101994711
21029758 11 18272362084001728449
21339142 51 18411138077592657494
21501502 16 18123191470209728333
22213442 358 18197499738685022794
2334 1 18051975023815116681
23366157 5 17827350291692963120
23402539 116 18272358755111592622
23557571 272 18201443640071208258
23559900 14 18342737425828907522
2748010 2 17979629358036556043
3084891 72 18340483370419140963
3250762 1 17979911941120233865
34934 24 18411411834845466050
353137 74 18264205811935637769
4340502 62 16588312644597217185
537710 114 18408606937501481269
589210 1 17979352289685702563
69090 78 18408600340410518215
7364860 26 17912080856599572193
74978 22 18339357599403268371
77492 1 17967248706863285082
81228 2 18058185941778526008

> <PUBCHEM_SHAPE_MULTIPOLES>
300.37
6.69
2.63
0.77
2.59
0.24
0.08
-0.47
0.86
-1.54
-0.28
0.4
-0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.224

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4806
  -OEChem-09031415243D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4050    1.5517    0.1814 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.5710    1.1412 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    2.5975    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.6873   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.0243   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.4650    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.2523   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.9445    0.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.0453    0.8123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -1.2755   -1.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.3734    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.0902    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.8448   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.7594    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    0.7022   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    1.6167    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.4392   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.4392   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.6524    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    1.5602   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.1623    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -0.6230    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    1.5894   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    0.4979    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -1.8377    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -3.3836   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.5402   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.5586   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.1663    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    0.2905   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.9183    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.2536    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -0.0100    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    2.4172   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -1.4622    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    2.4619   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523    0.5198    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -4.4043   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -2.7999   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.2612    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4806

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
107
83
92
118
129
128
38
135
2
140
125
131
23
134
106
47
141
28
109
24
70
80
14
85
117
139
144
116
124
12
130
137
132
63
33
77
71
114
15
143
65
86
53
97
146
89
62
3
66
121
61
138
115
110
120
99
43
74
81
52
69
76
102
13
142
26
127
82
90
37
95
8
98
93
126
111
100
46
42
22
60
103
79
67
27
41
58
101
36
54
73
105
51
78
91
9
59
108
72
119
35
57
5
122
56
75
21
49
147
4
88
25
55
34
19
68
133
39
112
7
16
45
10
30
123
87
64
113
136
6
96
48
145
94
44
104
29
18
32
17
20
31
40
11
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.57
11 -0.01
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.54
19 0.09
2 -0.08
20 -0.15
21 0.52
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 -0.11
27 0.08
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.37
33 0.42
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.55
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 7 25 anion
5 2 10 21 26 27 rings
6 11 12 13 14 15 16 rings
6 17 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000012C600000001

> <PUBCHEM_MMFF94_ENERGY>
66.5742

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 12685370691705235670
10673678 19 18117570745743114300
11595378 159 15482399668049945826
117089 54 17483693195563319582
11796584 16 18335420149211111498
12128747 34 18339923710590023221
12236239 1 14189586251660020261
12596602 18 16128084658957745690
12788726 201 17346607352220027872
13533116 47 18272088270855913344
13583140 156 18129659832670533861
13617811 41 16805041805427944679
13782708 43 18410294710089936103
14251757 17 18334575715907621818
14910302 57 18040431071094299287
15183329 4 18341335509411178049
15250474 111 18199736102307599823
15419008 42 17975958891590832829
15537594 2 17917713534799494100
15664445 248 17895199934946990732
15799311 1 18262254268963975923
16067689 134 17404307296053524665
17349148 13 15913607272403014481
17844677 252 18186522081386634957
1813 80 16588025710279158581
1979834 28 17488736766883921606
19958102 18 18114173078692162045
20645477 70 18410573964288570352
21279426 13 18339360735077684197
21315759 148 18259990405056875897
21421861 104 18202273685619534372
21623969 137 18341613745887621490
21859007 373 17678443183278229981
23522609 53 13335592151714365583
23559900 14 18409449189114851580
239999 70 18412829071491090718
25222932 49 18058729259462681534
25269216 80 16588888887390523707
3004659 81 18335703806569174526
345986 75 17559388063979674394
34797466 226 17530971297428752925
3633792 109 18264198133573388301
3680242 22 18191587454030297850
394071 54 16773789333948376344
4073 2 18261395597648584897
4144715 1 18261117391802044841
4340502 62 18411131472771856192
460360 51 18269011828953131345
5104073 3 18412267216337488433
5265222 85 17976831105624449284
8509985 295 17846493716644525588
9995097 60 18410855473081830339

> <PUBCHEM_SHAPE_MULTIPOLES>
519.06
15.42
3.22
1.34
11.13
2.04
-0.02
1.5
0.43
-3.84
0.56
-0.6
0.11
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.293

> <PUBCHEM_SHAPE_VOLUME>
288.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4761
  -OEChem-09031415243D

 38 39  0     1  0  0  0  0  0999 V2000
   -2.5900    1.8984   -0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.6757    1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    0.4620   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5800    1.3723    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    1.4061    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.4749   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -0.9627   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    0.2721   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.6886    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.3934   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    3.2671   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    1.8390   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    0.2836   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    0.7000    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -2.6983   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.4977   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -2.9391    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -3.4925    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.9220   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.9766    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    2.3781    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    2.0414    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.4016    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.1040   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.8295    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.7673   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.3145   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    3.9397    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    3.6739   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.8094   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    2.1600   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    2.4692    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.1253   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    0.8617    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.0956   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.5054   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -3.5168    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -4.5124    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4761

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
73
68
56
33
65
71
70
34
18
67
63
62
57
55
52
53
66
54
61
35
59
50
69
21
64
48
41
45
51
22
72
31
60
58
19
42
40
13
7
27
24
10
43
26
28
44
39
23
49
47
30
6
38
20
11
37
12
36
5
17
32
4
8
25
46
16
15
29
14
2
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.81
10 -0.15
11 0.27
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.62
24 0.15
25 0.15
26 0.15
3 0.29
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
5 0.27
6 -0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
6 2 7 10 15 17 18 rings
6 6 8 9 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000129900000003

> <PUBCHEM_MMFF94_ENERGY>
51.9861

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16054612070906576867
11582403 64 16263130972132964824
116883 192 18054786445198742855
12138202 97 18272656731568958140
121448 382 18271233950695879165
12363563 72 17836081543699463542
12500047 106 18411702063276768828
12532896 13 18412260605934237981
12730499 353 17979365166468064033
12788726 201 18118130387885083351
13052359 8 18408879659609006419
13149001 5 18130218349933350217
13538477 17 18114468954314609024
13681431 1 17331682856299114023
14178000 22 18337379444730565600
14178342 30 18262788670987322802
15852999 172 18200881669143438444
15885798 251 18051138295677934507
15906896 17 18187657924084219475
16752209 62 18336259141155501915
16945 1 18337952406099545727
17357779 13 17772175660170826903
18186145 218 17916026763392716752
19868273 293 18409737248555923804
20097449 115 17835523000097190099
20361792 2 17766850798240569822
20567600 347 18265055730629763361
20600515 1 17250283695402398765
20645476 183 18260838080860447684
20711985 344 18265331883688573546
21285901 2 17987524873795186039
21524375 3 18267026059271244257
23419403 2 16772092873163321323
23557571 272 18199470042459033300
23559900 14 18130511856267997284
2748010 2 18122371015328642467
298252 57 18261116218658346712
3060560 45 18263643961499398533
3071541 236 18411980264929146360
458136 41 18051991224822322833
6049 1 17702398419253365784
633830 44 17773321131948991505
7364860 26 17619344308308840993
7615 1 17895474864409184436
81228 2 18268997668387752283
81539 233 18044936775408872101
88987 49 18409733993260883308

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
6.01
3.78
1.33
4.65
1.95
0.03
-3.54
0.94
-5.18
-0.03
0.45
0.17
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.068

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4760
  -OEChem-09031415243D

 27 29  0     0  0  0  0  0  0999 V2000
    0.2167   -2.1504    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    2.5043    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.2051    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.0243    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.3220    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6294    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    0.7359    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.0396    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4211   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.3682   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.6884    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.7651   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7988   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    0.5825   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    0.5335    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.9198   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -0.2705   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.4003    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.4840    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    2.4316   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.3191    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.2724   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.3869   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    1.0420   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568    1.0396    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.5423   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   -0.3901   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.27
4 0.42
5 0.42
6 0.09
7 0.09
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 anion
5 3 4 5 6 7 rings
6 6 7 9 10 13 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000129800000001

> <PUBCHEM_MMFF94_ENERGY>
48.251

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271525303738732899
10465860 71 17846502555718901765
10498660 4 16371269044821109717
10646746 165 14129053707906458406
11031198 65 17894343367774618603
11471102 20 18260833687393604092
11543360 7 17489592302661826008
11578080 2 17914024565498139224
12236239 1 18201725024642557345
12730499 353 17458626675585415731
13221675 6 18413107238804601291
13296908 3 13470692533436280667
13693222 15 11024113139679141551
14115302 16 16845291665850021903
14252887 29 11672068540641646564
14289901 80 13767929022258432993
14576447 43 18201151147881105895
14911166 2 18261121763961973526
14993402 34 18201999915450201405
15210252 30 17386277714676370845
16752209 62 17774427280017982289
16945 1 18270679908166773000
17804303 29 16773793706172192471
18186145 218 18041000643750205534
19422 9 18344148081424039687
19862831 5 18412541016043934927
200 152 18342179942941573190
21634736 98 18200872992940488533
22112679 90 18200021833606878507
22182313 1 17907031908422130056
231179 274 16877938352016727908
23382010 3 18187924048842480674
23402539 116 18410294679750416548
23402655 69 18411140203628083244
23557571 272 17489020458163236664
23559900 14 16343704322614370200
25 1 18186240623441509155
2748010 2 17905063786845408000
3060560 45 18113608002018123287
3082319 5 18201720673481938383
3323516 105 18263927798976926307
474 4 18194678396270328088
549884 4 18339069488644173533
633830 44 18260835873289306277
7364860 26 17416672751495014921
74978 22 18129935801694057695
77492 1 18272935990252697987
90525 40 18059297548318563205
9981440 41 17192614409262635065

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.15
1.75
1.23
1.67
0.32
0.05
-0.4
3.05
-0.67
-0.26
0.37
-0.32
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.614

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4754
  -OEChem-09031415243D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0091    0.4863   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.4017    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.7132    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4111   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1919   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.9190   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -1.4398   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.2205   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.1382   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.4424    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.3021    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.1757    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.5525    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.7682   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.4808   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.2583   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.9682   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.9385    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.1943   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.7060    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.8204   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    1.0674    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.3827    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.1635   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.1693    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.1934    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4754

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
8
1
4
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.28
12 0.57
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
20 0.37
3 -0.55
4 0.12
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000129200000002

> <PUBCHEM_MMFF94_ENERGY>
39.6564

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186801400584557728
11062470 55 16702586029974055718
11132069 177 18412546500616932102
11401426 45 18341889701419698663
12032990 46 18410018706104761062
12119455 92 17132110234843786924
12251169 10 18334857242212598634
124424 183 17676488362898074977
13214271 11 18341890800994773055
13380535 76 18409452487760738371
13675066 3 18411419518494492306
13690532 89 18334295374596119726
13922767 16 18272650168832673032
14123238 8 18413670222843486774
14252887 29 18201450150761841014
14325111 11 18410578370655997293
15048467 5 13614524064692124386
15536298 74 18271810056144807694
17802600 8 18410571803846440325
17834076 25 14620797110753962730
18522853 276 18341897385564707585
187816 3 10087642615435032150
200 152 18272643559489609543
20645477 70 16701752557664456934
23402539 116 18343575248545031757
23402655 69 18269828741024456693
23463225 33 18333732394904975054
23557571 272 12031521985516143218
265663 24 17894348886501652043
366044 4 18413107273059286262
42 15 17967812739021689090
449060 50 17489869349611416692
5104073 3 18339646616195085979
53655031 270 18335981991347683482
53812653 166 18343861117405206872

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.02
1.29
0.66
1.42
0.01
0.02
0.38
1.95
-0.32
-0.06
0.19
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.282

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4740
  -OEChem-09031415243D

 38 39  0     0  0  0  0  0  0999 V2000
    0.6376    2.0245    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.6413    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933    0.2065    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.3104    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.6738   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.6279   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.3787   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.2387    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.0875   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.0170    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7242    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.9216    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.4948   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.6246    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.1600   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.9159   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.9489   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    3.0619   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478    0.2622   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    0.4769   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.1399    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.6092    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.8053   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9421   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.8765    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.8735    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.7056   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0624   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    1.3897   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -3.7848   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -3.0896    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -2.9346   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    3.4988   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    3.4475   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    3.2903    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720    1.4351   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -0.3379   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    0.4868   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4740

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
13
14
22
49
34
35
43
45
2
21
16
28
33
29
48
11
26
40
20
10
23
32
8
24
46
47
25
7
31
39
3
5
50
4
44
17
38
9
30
6
41
15
12
36
19
18
37
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 -0.24
12 0.71
13 0.29
14 0.69
15 0.06
16 0.04
17 0.3
18 0.26
19 0.45
2 -0.57
20 0.06
29 0.15
3 -0.57
4 -0.42
5 -0.42
6 0.05
7 -0.57
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 7 16 cation
5 6 7 11 13 16 rings
6 4 5 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000128400000001

> <PUBCHEM_MMFF94_ENERGY>
25.6889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978230461756990546
10693767 8 17987806198664728558
11471102 20 18411142437406391072
11796584 16 14189578542077407141
12236239 1 17561085787194599801
12730499 353 18333737931139113715
12788726 201 17346325847826963865
13540713 4 18051991495879717210
13836976 161 18272933825589401878
13955234 65 18409445869163219426
14528608 73 18410288129999123869
14576447 43 18131630071491994599
15183329 4 17846779573490483645
15475509 35 13901631766905839446
16945 1 18268170737603280210
17834072 33 18343017801014454655
17844677 252 18337957779974103661
20612939 158 18411419479982256883
20645477 70 18339362963654410487
21637258 2 15410620237964198852
221357 26 18411131403841675381
22289505 5 18409441454216420149
2334 1 17909001138242793754
23402655 69 18342739641367549927
23424782 7 18187929526144608123
23557571 272 17095523968197080013
23559900 14 18128550435046362084
2748010 2 17980502349321778874
2871803 45 18412266112156450324
29717793 49 17561089085587357277
3060560 45 18411699889575080214
335352 9 18410578397079942094
4072396 5 18336253597059247506
42630746 31 18411696573791781738
495365 180 18271238434763094856
5281201 14 18335700477869345701
59682541 52 18342163441977948245
6025842 7 18412260614772631879
6327066 14 18047752886834352636
7164475 11 18057609758956954200
8272917 22 18341618092056927975

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
13.2
2.55
0.95
26.96
0.47
-0.05
-3.81
-4.51
-4.44
-0.02
0.82
-0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.366

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4724
  -OEChem-09031415243D

 50 51  0     1  0  0  0  0  0999 V2000
   -0.2632   -0.8982    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -0.2262    3.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.5231   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.1500   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.1216   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.5852    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    3.4481   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    3.0860    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.3287   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.2814    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.7368   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.4890   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.9280    1.9902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4891    0.0994    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.7641    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.6385    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -2.0958   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.2272   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.4748   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.2138   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -3.0466   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.3806   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    2.1755   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    1.8609   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0595    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.3790    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    3.9007   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    4.1636   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    3.3071    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    3.6659    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.0377   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.5915    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    0.6336    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.8255    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -2.3321    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.4638    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.2043   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -3.4136    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -2.4143   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.9263    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    1.8314   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    0.5304   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    2.1164   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.9523   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    2.1589   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -0.9309   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.5075   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.7615   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -4.1047   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.8895    3.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 50  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
175
189
103
76
130
174
203
5
135
199
4
14
112
23
172
57
164
177
192
78
77
113
148
128
93
26
121
155
209
8
114
210
70
108
131
124
215
202
54
106
190
48
39
150
100
18
160
109
55
71
63
20
141
204
122
134
56
212
75
156
143
133
9
119
136
168
165
187
169
129
180
158
170
35
68
95
105
84
74
98
167
208
30
89
43
152
147
216
51
127
102
79
184
201
196
29
27
120
115
96
137
138
191
50
118
59
17
37
182
72
60
185
80
12
116
21
94
194
145
178
16
162
126
111
154
88
6
151
83
195
19
104
90
64
214
1
69
62
91
153
171
87
159
157
61
186
65
58
38
92
36
205
193
206
181
31
211
34
173
132
41
47
163
161
123
40
85
213
86
24
142
44
149
10
66
188
73
11
110
176
32
179
67
207
7
144
45
125
33
28
2
107
25
13
97
101
53
49
139
140
82
46
200
52
197
198
183
15
22
81
42
99
117
146
166

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
12 0.27
13 0.28
14 0.27
15 0.28
16 -0.15
17 -0.15
2 -0.68
21 -0.15
3 -0.9
31 0.15
37 0.36
38 0.15
39 0.15
4 0.14
49 0.15
50 0.4
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
4 12 18 19 20 hydrophobe
5 4 5 6 7 8 rings
6 9 10 11 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000127400000003

> <PUBCHEM_MMFF94_ENERGY>
54.7301

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15336630823793228363
11578080 2 16988289792682280153
11640471 11 18041269976806956048
12035759 4 18187919612320443255
12539773 59 17681018453678402583
12788726 201 18411410739771100639
128993 33 17968394350571478100
13009979 54 17971443322042985346
133893 2 16878212079131029538
13681431 1 17551784146551846395
13965767 371 16966280567902423881
14123250 116 18188223081825027484
14251751 93 18263944154006459812
15475509 8 18059018401731709327
15534591 1 18115889450148983498
15664445 248 17911789477596971567
16752209 62 18340192017339247205
17357990 137 18043241336789130010
1813 80 17841984783259143519
192875 21 17823399665062608332
20600515 1 17769634723148764667
20642791 239 17897437518318342189
20905425 154 17763710558677100289
21475661 188 15143749962520441709
21756936 100 17605587442614042660
23419403 2 16455193994001247307
235170 7 17774166837417025324
23526113 38 16773509980437394442
23557571 272 18058996410517386899
238 59 16515954977862503094
2637199 183 17974032577468459660
469060 322 15215288887300959723
5262128 65 18195541512902809876
57100710 29 18189885422936059376
621550 5 17272592752059782526
6786 2 17482874127913152763
6992083 37 17684335413908191402
81228 2 18201424918261331595

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
6.52
3.65
2.42
6.34
1.17
0.85
1.54
-3.43
-4.78
-0.13
1.88
-0.42
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.618

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4688
  -OEChem-09031415243D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.3584   -0.1102    0.1542 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2863   -0.3383    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.1880    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.3216    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    1.2407   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.2951   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    1.0556    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.1560   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    1.1946   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.0888   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.1534   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.0170   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -1.3528    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.3389    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.3410    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.3653    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.3633   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.0126    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.4720   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -2.2689   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    1.9234    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -2.0169   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    2.1632   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.1970   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    0.1044   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
14
9
12
15
16
3
5
7
2
11
10
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.81
10 -0.15
11 -0.2
12 -0.18
2 0.41
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.18
3 -0.14
4 0.47
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 12 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000125000000001

> <PUBCHEM_MMFF94_ENERGY>
32.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14779264219986297781
11471102 20 18412827997258474148
11543360 7 18272082851129327903
12251169 10 9727628397522784186
12897270 3 18334861618810569226
13581323 91 13039185900875666945
13675066 3 10447932784848413291
14251717 144 18272369771602590358
14993402 34 17846219977030418189
15477762 27 18131072615054952614
177051 138 15123787392588793023
18186145 218 18040438772018114017
18915474 69 17489582402756830575
19026448 5 17418102013700401665
19422 9 17060066929724300115
200 152 18059856151416953787
20201158 50 18408610257579526138
20279233 1 18187085069978327011
20361792 2 16128366060909294153
20606313 2 18335702775539906572
20645477 70 18412263900333013855
20767249 442 16443060599630687007
21119208 17 18342176674086456095
21501502 16 18192715544348822880
22485316 2 16917345931166969543
23402539 116 17822284730086018022
23402655 69 18412545392452267693
3060560 45 18411979169860478030
42 15 10952054467894501293
465052 167 15913042192562241189
522135 26 18202281394653313967
581208 293 18343016718197412224

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
7.66
1.24
0.99
6.2
0.08
-0.05
-0.23
2.69
-0.89
0.08
0.29
-0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.978

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4680
  -OEChem-09031415243D

 46 48  0     0  0  0  0  0  0999 V2000
   -4.5276    2.0829   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -0.3546   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.2406   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.2340    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3593    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.2237    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.0271    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2394    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.4636    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    0.8142    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.9631    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.4878    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.9206   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.6348    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -0.3021   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.6242   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.8137    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5276    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.4274   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.4239    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.6170    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.7351    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -0.4787   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.2582   -3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -1.1104    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.6929    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    1.5589   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.9342   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -2.4356    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -3.6115    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.6349   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    0.9614    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -3.4124    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.6158    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    2.0874    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    3.6405    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    3.0206    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066   -0.5005   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900   -1.4101   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.3771   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    1.2347   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -0.5623   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.0944   -3.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.7078   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.5583    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -1.0972    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4680

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
23
27
36
51
33
50
20
32
34
6
40
37
10
52
42
45
22
54
30
44
14
11
39
35
9
16
41
38
53
21
4
18
3
19
26
2
17
12
13
24
7
1
43
49
5
48
31
28
15
8
25
47
46
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.16
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
24 0.28
25 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.62
7 0.29
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 10 16 17 19 20 21 rings
6 5 6 8 9 14 18 rings
6 6 9 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000124800000017

> <PUBCHEM_MMFF94_ENERGY>
116.2191

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18334582312866592725
11315181 36 18259984906987144385
11796584 16 18412548704821904370
11991303 11 17531242920236309379
12236239 1 17386004013462993758
12390115 104 18271817766159639561
12596602 18 16443071642128742185
12616971 3 17240488004935142204
15021287 119 16950279594696392132
15042514 8 18192429904109053243
15131766 46 16010733855986968894
15183329 4 18186525393217279294
16752209 62 18336546126453921122
17844677 252 18342460373724922696
19489759 90 18343861126259002481
200 152 14908187447047461707
20645477 70 16702030772671091348
21033648 29 17561070419438014712
21267235 1 18335420197072852315
21279426 13 18200315390389882982
21285901 2 17703519822213743036
21315759 40 18040430001579078323
21781051 124 18115602568262920699
22122407 14 16153429433123666285
23366157 5 17824540769075291995
23402539 116 18343294873053912645
23559900 14 18199475531326854980
23569917 315 18260548922489049323
25147074 1 18265319639348872555
29717793 49 17749105595780927414
3004659 81 18187646891247009762
3298306 158 18201727236435339734
4098825 35 16128384736170687689
5104073 3 18264492793746108043
5265222 85 18268718389046801446
5385378 56 18267309738067507131
559249 180 18335133172872074058
59755656 215 18411413999250890703
7226269 152 18130786737557727944

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
15.27
2.16
1.59
1.95
0.41
1.28
-2.29
2.13
-2.93
-0.65
2.69
-0.27
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.361

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4641
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
    1.7733    1.3041   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.8745   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    4.5008    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    0.1747   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.1229   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.8932   -1.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5251   -0.5507   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.3442   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.7753   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.1580    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.4708    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.2815   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.8248   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.1456    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.4743   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    1.1750    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -3.0109    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.3276   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    3.5556   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.2562    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -3.6965    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -2.0133   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    3.4466    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -3.1977    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.4082   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.0912   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.4679   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    1.0971    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -0.4638    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    1.1243    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -0.4541    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.5022    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    2.0901    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.3619    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    2.5988   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.3072    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -3.4176    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.4582   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    4.4768   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.1650    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -4.6134    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.6349   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -3.7323    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    4.2496    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
26
8
29
25
17
11
9
24
7
13
14
22
18
6
10
12
2
1
27
30
5
21
16
28
20
23
15
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
12 0.12
13 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
3 -0.53
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
5 -0.18
6 0.12
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
1 6 anion
5 4 5 6 8 9 rings
6 12 15 16 19 20 23 rings
6 13 17 18 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000122100000003

> <PUBCHEM_MMFF94_ENERGY>
80.2537

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18051142393123759308
10165383 225 17906190455451332348
10930396 42 17476588464792472712
1100329 8 18265352723471273837
11578080 2 17560261174674369658
11646440 116 18338237167486114163
12293681 160 16964114998379872700
12553582 1 18122088608660773559
12788726 201 18262809599967245512
12930653 34 18341320129228366610
13140716 1 18265622167658909075
14081887 123 18412822495052096282
14178342 30 18335422327181698942
14866123 147 17902233304244759906
14955137 171 17402908103197779264
15230672 131 16104744535293625293
15338160 23 18339634642602205064
17876694 64 18114456868276729188
17980427 23 17196568231622223598
17980427 26 17186408284999959068
18681886 176 17610943047478034900
19591789 44 17542808412048765895
20600515 1 18189605227827967487
21033648 29 17977943480568844452
21049683 118 18051671279580956033
21344244 78 17769109165555247019
23419403 2 17612838867237341396
23557571 272 18340773723051093654
23558518 356 18339920398763978214
23559900 14 18410577284446529382
2748010 2 17394466700979807524
3187 122 18195225922948437936
3380486 145 17984966344212136398
3380486 77 17313376881250827518
3886686 26 17831552329182754114
394222 165 16883017189873480844
495365 180 17398380936584521052
5104073 3 17468774330497798067
56638632 33 17175713773646217936
5939293 188 17764042649737847135
6004065 56 17982434199641834383
653340 110 18340211774252398353
7226269 152 18336253630881064607
7808743 9 18337405842274949836
81228 2 18339379512279193151
84936 182 17261314700585295520
9777508 108 18339925892027078240
9981440 41 17414395530281321818

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
6.54
5.39
1.72
5.44
5.43
0.27
-3.93
3.78
-6.11
1.2
2.03
0.48
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.18

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4636
  -OEChem-09031415243D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.1680   -2.1606    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.8751    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.0410   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.3014   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.2191   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.1104    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -1.0108    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.0664    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.3427    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    1.3983    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.7781   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -0.3122    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -0.4491   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    0.0527    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -0.0563    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -2.3908    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    2.6178    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    0.5411   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.7495   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.3842   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    1.8411   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    2.3748    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.2569   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.1226    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -0.1086    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.3978    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.2842   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.0974   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -1.5312   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.9377    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.7655    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.7768    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -3.1100    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.4076    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    2.7879    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.6156    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    3.4836    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.3579   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.3258   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.6851    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.6301   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -1.5928   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -2.8947    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4636

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
14 0.2
15 0.44
16 0.14
17 0.14
18 0.37
19 0.25
2 -0.82
20 0.15
3 -0.7
4 0.14
40 0.4
43 0.45
5 -0.14
6 -0.14
7 0.08
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
3 2 3 15 cation
4 4 11 12 13 hydrophobe
5 2 3 15 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0000121C00000002

> <PUBCHEM_MMFF94_ENERGY>
78.3026

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18342738528802312604
10498660 4 18260265218117473044
11640471 11 17095249141956291726
11796584 16 15123785202218984117
12119455 92 13117998924456436256
12236239 1 17531240648245056280
12403814 3 16805600369929437271
12553582 1 18341323436015366561
12670546 177 18338794619163673348
13140716 1 18192980733326395425
13583140 156 16298678269084856888
14420673 8 10301052256600304060
14790565 3 18338246968206370953
14911166 2 18411414020894148897
15209294 21 12108055648762651983
15375358 24 18342451591049136376
15475509 8 17844829000638553601
16945 1 18337090329365309595
17959699 21 18040724705424624972
1813 80 14261364556949151880
18186145 218 18408882962090671456
19765921 60 17603864477116338274
19784866 34 18259983738845385763
19862831 5 18412542076610804004
200 152 16845579686541592374
20374829 77 17917427588635175462
20645476 183 17748829643678862162
20645477 70 17060621114050325668
20871999 31 18410015476347324766
21069387 34 15410603818230515853
21475661 188 13912315798159212998
21637258 2 15267057000472717268
22182313 1 18047742982385553537
22854114 59 11818992989257844156
23227448 37 17751371796419619876
2334 1 17903904901425994081
23379529 103 17485633073149850711
23402539 116 18411131421063248652
23419403 2 16012732746789071937
23493267 7 17676206840671423907
23503958 8 16200141145315831967
23557571 272 18266186200244931706
23559900 14 18412546535804943024
23566358 2 18049158066392725893
25 1 18261105257933221715
2748010 2 18047459308443590121
3323516 105 18342457040792753635
3759504 43 17531251681309573795
394222 165 17531520962884297778
4028521 119 18335707126357257492
465052 167 12175328258396301069
474 4 14562539500304884774
4990 188 18201996616482723342
633830 44 18412819188217500005
7364860 26 17985821768580049480
9709674 26 18200867503956362424

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
8.38
2.12
1.35
2.16
0.11
-0.41
0.66
-4.29
-0.4
0.5
0.33
-0.16
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.424

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4634
  -OEChem-09031415243D

 57 58  0     1  0  0  0  0  0999 V2000
   -3.5726   -0.3106    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    0.6048    1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.1163    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    0.1795   -0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.2976   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6560   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -2.4634    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.0312    0.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3941   -2.9492   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -3.7552    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -4.1035   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.2244   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.2276    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    2.1134    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.4263   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.2609   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.5738   -2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    3.4910   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.8850    2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.5755    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.0135    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.7120   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.0733   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.3228    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.5490   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    0.8863   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.1497   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.8642   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -1.7966   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.6386    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.2526    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -3.2076   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -2.7948   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -3.6481   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -4.5776    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -4.3522   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -4.9955   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -0.2199    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    1.9814    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    0.7449   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    3.9789   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    2.7557   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    4.3858   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.9478    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2983    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -1.0028    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.7048    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.4730   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.7639   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    0.1093   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -1.1085   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.5049   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.0304   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.0303   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    1.9232   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.6306    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    0.8408   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4634

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
82
77
93
63
105
96
80
33
27
72
59
43
99
103
70
109
75
124
86
1
110
51
113
83
69
111
100
76
119
47
88
108
5
30
61
62
94
41
64
32
68
89
127
46
34
42
39
21
84
90
28
92
57
14
126
36
121
58
53
22
107
115
125
114
9
54
74
13
122
56
40
35
23
12
25
67
116
117
26
71
49
79
129
95
112
73
85
101
98
55
91
52
2
106
10
102
24
17
15
50
87
7
128
66
81
38
120
19
123
6
118
29
60
31
20
45
11
104
37
78
8
4
44
18
48
16
65
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
12 -0.14
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.43
20 -0.2
21 0.47
22 0.27
23 0.27
24 -0.2
3 -0.57
38 0.4
39 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
6 12 14 15 16 17 18 rings
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000121A00000003

> <PUBCHEM_MMFF94_ENERGY>
54.5134

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270686368420422929
105312 117 18339919312364157380
10764073 3 17059791026153752195
107951 10 18200869574473302581
10803635 8 18411699851405502570
11578080 2 17763488131623100713
12539773 59 17023192659761382631
12895836 83 18335136445331458080
12895837 130 18041292032134499748
13257819 37 18336813205396321597
13761468 95 17607801700113890740
14468879 13 17970362415981023427
14910302 57 18200019776444274048
14955137 171 18046054120368758091
15163728 17 17975697195155349377
15463212 79 18187075140235543386
15475509 8 18123726902994143087
15664445 248 17471852983870159437
1813 80 17977098291028753155
20600515 1 17469280045146416687
20693207 138 17987224698472553680
21285901 2 17625224853150669559
21756936 100 17313386691045737792
22907989 373 17896575372184120671
23559900 14 17346592015466567296
312425 83 18334021566995810964
3729539 64 17840871776205638135
4394409 98 17908138772981994350
469060 322 18046089269316076730
484985 159 17203612609416297846
508706 21 18343297089547253310
531348 171 18260545577172755274
58260988 587 17836369242643059425
58260988 647 16413484944357201135

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
11
4.25
2.63
26.72
2.35
-0.5
-3.17
3.66
-7.77
2.62
0.37
-0.42
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.083

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4633
  -OEChem-09031415243D

 50 50  0     0  0  0  0  0  0999 V2000
   -1.3674    0.9308   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.4193    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    3.2175    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -0.5658   -0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    1.6679   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.5084   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -1.8001   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -0.4682    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    0.9241   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -3.0241   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792   -0.4577    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -2.6043    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.6268    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -3.9232   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.7338    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    2.0197   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    2.1461   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    0.8550    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    1.7775   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -4.8804   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.0635   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.9424   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.8708   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.1356    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.8090   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -1.8536   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.2346    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.4904    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.5450   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    1.3608    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -3.9199   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -3.1161    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -3.0906   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -0.1486    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -1.4454    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806    0.2535    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -2.7821    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.1450   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.0467    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -1.4415   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -3.7364   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -4.3948    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.0427    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -5.1131    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -5.8187   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -4.4509   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    3.9767   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    3.7628   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.8245    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.4287   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4633

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
44
94
110
98
38
42
120
101
14
3
97
103
104
83
87
62
43
99
71
113
91
60
30
114
92
96
50
121
33
37
32
122
109
52
23
73
85
80
45
56
20
58
117
88
116
81
54
40
78
35
6
25
55
72
29
112
63
7
108
90
61
64
13
95
21
18
68
15
107
66
47
53
69
84
111
10
9
34
36
46
74
102
124
49
48
26
4
57
28
119
16
100
82
75
86
39
89
118
59
41
11
19
17
79
123
2
51
27
31
5
8
22
76
12
24
65
115
70
105
77
93
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
13 0.28
15 0.08
16 0.09
17 0.63
18 -0.15
19 0.1
2 -0.36
21 -0.15
22 -0.15
3 -0.57
4 -0.81
43 0.15
47 0.15
48 0.15
49 0.4
5 -0.9
50 0.4
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 15 16 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000121900000001

> <PUBCHEM_MMFF94_ENERGY>
60.5613

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17843660370487504855
11059845 2 17199403481663341065
11135926 11 18337664334454008500
11756154 67 18050010982557565742
12107183 9 18126013672236035785
12293681 25 17968961746037363786
12596602 18 17273421784111936769
12969540 37 18336259025792641710
12990986 174 17978508633755865390
13533116 47 18412828001817114609
13690498 29 18043538204907381342
13785724 45 18268721519228757695
13911852 28 18412539899743055479
13955234 65 18341893047553137784
14863182 85 18336264656500229908
14866123 147 17908703930511071977
15250474 111 18126557049865460695
15537594 2 18340210794809632253
16120349 21 17982460304347070745
17492 89 18410571738883568335
17859628 70 18410575110865730720
20028762 73 18269271438836679518
20286276 3 18266458707351482068
20645477 70 18187357791901586417
20775530 9 18268419136346202578
21049683 118 13038898890066265301
21315763 178 18271242849936844205
21521721 280 18196937893119309696
23379529 103 18196370312842554598
23559900 14 18266728108768649477
239999 70 17604426422095359056
314194 84 18267303312843690289
325973 47 18410012152101770667
3421961 26 18411697660645146618
3737641 26 18410012139147147263
56633871 153 18342739581723850067
7970288 3 18194117404896022142
88748 71 18337111159540112911

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
14.29
5.64
0.85
17.81
5.04
0.04
13.59
1.24
-9.39
-1.08
0.62
0.13
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.624

> <PUBCHEM_SHAPE_VOLUME>
254.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4632
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
    4.3765    0.6456    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.5774    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -2.1355   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.5950   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -1.0328   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.1803   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.8876    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.1031   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    0.2357    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.4689    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.5217   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    1.0652    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.6073   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.8833    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.2110   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    1.4562    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    1.3629   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.3284   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.6878    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.0643   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.4410    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -1.5722   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.8530    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.1212   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.0933    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.6790    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    2.3104   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.7450   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    1.6107   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.57
4 0.09
5 0.4
6 0.09
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 7 8 9 10 11 rings
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000121800000001

> <PUBCHEM_MMFF94_ENERGY>
64.4044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18059292050755812305
11471102 22 16226045570034976526
12236239 1 18261106383351744751
12251169 10 15791736312304941816
12491281 212 18410292544993505834
12788726 201 17539426718130238038
12916748 109 18271815622116091389
13538477 17 18337098055806168727
13764800 53 18201165369192776731
13965767 371 17903932049730467465
14252887 29 15936405611776898592
14739800 52 18128233745210890256
14787075 74 17970634219161083691
15209294 21 18260543450799920476
15309172 13 16805602581558097690
15342168 16 17313674853312492964
15534591 1 18409165540984889834
15775835 57 18408886213391548497
16945 1 18271527597351353015
1813 80 17755573846641772602
19784866 140 14548750481962792100
19862831 5 12031783669336125397
200 152 17458338663562965807
204376 136 17530969124296074474
20645477 56 18130791191480627932
20671657 53 11600001050682655066
21524375 3 18334580152413191660
21713013 43 13901605434556760013
22079108 93 17895198860482070785
22854114 59 17022903445205760993
23114952 82 16915676777768503165
23402539 116 18060411430474551157
23402655 69 15554170281210736193
23526113 38 16558760004819326822
23557571 272 17774445013315579079
23559900 14 17704078365693774974
26918003 58 15285359518247183045
283562 15 15367590068943499620
2838139 119 17773864476094268176
296302 2 17967249780604992121
298252 57 18343586252230567042
3472631 163 18343586205413591181
4340502 62 17458633302725085515
474 4 18041000699827750460
568465 68 15430044235691512985
633830 44 18261114041262752198
7364860 26 17700134292588421687
76465 3 12036031121915637665
77492 1 18261103076163746663
7808743 9 18130230346151522009

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.57
1.66
1.24
2.24
0.03
-0.22
-4.8
0.41
-0.7
-0.1
0.55
0.35
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.599

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4631
  -OEChem-09031415243D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.1533   -0.7351   -1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.3011   -3.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.8653    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.1149    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7023   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.3597   -1.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1536    1.1410    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3962   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.8889    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.4957    2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.2871   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.4812    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -2.6619   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.0561    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.2365    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -2.4336    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.5206    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.6727   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    3.9449   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.2755   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.4075   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -0.8750   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    1.8592    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.3962    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.1086   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -1.9327   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    2.4944    2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    1.2025    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    2.5879    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.0261    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.2531    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.2295    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.9239   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -3.3286   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.4663    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -4.3098    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -2.8811    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.8636   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.8501    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.4531   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    4.7382   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    4.2174    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4631

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
40
125
23
65
34
109
183
264
241
211
165
89
42
291
20
289
294
286
280
16
274
273
261
147
299
156
275
50
272
301
193
149
195
231
12
284
198
232
145
133
99
79
26
161
265
31
128
167
252
152
236
97
41
262
116
234
150
201
256
53
196
74
110
281
244
177
98
77
191
199
240
119
59
249
101
188
253
114
285
47
237
277
246
129
103
82
80
45
213
258
126
180
200
48
73
76
144
174
64
62
17
226
91
38
197
194
222
61
220
63
162
212
217
186
51
176
297
66
83
43
270
85
263
151
52
57
239
166
68
120
269
112
71
155
138
189
248
192
141
171
6
32
72
95
81
136
96
118
187
2
170
21
139
250
243
58
214
255
247
107
181
84
70
11
28
233
3
283
78
206
22
268
54
75
216
100
111
279
225
102
9
235
203
25
69
205
164
210
172
132
271
168
55
123
267
300
115
202
282
207
92
39
154
90
251
276
127
10
173
238
88
278
298
27
160
49
122
44
227
124
159
29
7
14
146
108
293
106
60
19
292
158
184
37
135
178
117
215
229
157
130
219
242
163
148
8
182
56
179
93
134
15
1
218
4
259
254
113
18
288
257
290
175
224
46
296
105
36
230
260
266
13
104
221
137
33
131
245
142
121
208
223
287
190
209
153
67
295
204
143
24
185
35
94
228
87
169
86
30
140

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 -0.29
19 -0.3
2 -0.68
24 0.36
3 -0.36
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
5 0.27
6 0.28
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000121700000005

> <PUBCHEM_MMFF94_ENERGY>
46.2179

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17408810264568551416
10366900 7 17386559142365644759
11640471 11 17917983945639672147
12156800 1 16319846255704869209
12403259 327 17610645028519038009
13009979 54 17915997128033984846
13965767 371 16837401303884161995
14123250 116 17911808173489565976
14468879 13 17460567399086189829
14713325 29 17342399684687495766
14787075 74 17837492221607786551
15534591 1 18057055819944912508
17357990 137 17988642943528105038
20510252 161 17398098839364442750
20739085 24 18267578001820007474
20905425 154 15979987095784841587
21756936 100 18055934318380415552
22182937 141 17689725576796198132
23419403 2 17530967938953757192
2803657 2 17916564501729523761
31174 14 18116449063049940073
3797600 57 17916045588524090827
394222 165 17536273202669122352
4175511 71 18051415067622926606
469060 322 16883285478709839713
539174 4 18411979152490821540
568465 68 17461160941817567907
6992083 37 17769072571747893751
8988823 20 18262536801404806665

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
6.15
3.96
2.41
2.18
1.24
0.3
3.98
-2.14
-5.6
-0.38
3.25
0.1
-2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.526

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4628
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.0523    0.6245    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.7335   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -2.4292   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.9272    0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    0.0412   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5661    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.7231    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.6777   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    1.2038    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.9988    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.3086    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.0351   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.5643   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.0180    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.2320   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.2750    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.6750   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    3.7340   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -0.6691   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    2.2521    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    3.2278    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    3.4105    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -2.6298   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.7638    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.6511   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -0.8930    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.5805   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3933   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    4.8092   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -2.2282    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.37
11 0.08
12 0.08
13 -0.15
14 -0.05
15 0.47
16 0.03
17 0.56
19 0.71
2 -0.36
20 0.15
23 0.15
24 0.15
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 0.1
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 16 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 19 anion
5 1 2 11 12 17 rings
6 6 7 8 14 15 16 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000121400000001

> <PUBCHEM_MMFF94_ENERGY>
55.1368

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342451556483883903
10967382 1 18339642355608418616
11132069 177 18341607097046106242
11471102 20 18339918311794825055
11680986 33 18122064466280123488
12032990 46 18413392016474239794
12403259 226 18336258042107967781
12553582 1 18410567379491957843
13132413 78 18412827975462131405
13140716 1 18196940087509234227
138480 1 18338797921951838617
13862211 1 18412821378413658422
14790565 3 18339935886712056976
15196674 1 18412262826432505442
15442244 35 18412826906305308009
15536298 74 18201154472264810136
16945 1 18411702131727122755
17804303 29 18343303682084389417
18785283 64 17972889325830632617
193761 8 17763181745228949850
200 152 18060412526313742487
20510252 161 18198339564069191008
20645477 70 18191575570551504415
20671657 1 18195814200207984725
21029758 11 18413105065398441553
21029758 27 18408329890599019093
21267235 1 18340778086548189383
21421861 104 17755302275257831378
21501502 16 18125723628593515823
221490 88 18192155017105278635
22182313 1 18265026155005727332
2255824 54 18265617769522883141
2334 1 18340204214925152272
23366157 5 17970904694330987912
23402539 116 18343012264168873798
23419403 2 17630013054137898048
23463225 33 18410856551355920514
23557571 272 18200320892480405236
23558518 356 17615677870874912450
23559900 14 18267858553230536577
25147074 1 18058178396274886355
2748010 2 18340474656078248880
3071541 12 18122627411981145448
3071541 158 18408603694790727357
3091708 16 9355628455497560344
335352 9 18412262814133055885
34934 24 18339074878896812219
5104073 3 18413388752299206259
537710 114 18409454691368611548
6992083 37 18270134400466379345
7164475 11 18191023401002932478
7364860 26 18197497539535582568
81228 2 18122642564731020744
8809292 202 18261958543571153259
9709674 26 18120372314033367323
9981440 41 17329422264661708953

> <PUBCHEM_SHAPE_MULTIPOLES>
356.68
7.23
3.1
0.68
1.42
2.86
0.02
-3.6
0.1
-1.23
0.39
-0.08
0.19
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.977

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4614
  -OEChem-09031415243D

 37 39  0     0  0  0  0  0  0999 V2000
    1.1008   -0.8497   -0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.1563    1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    0.2506   -0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.4043   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.5331   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.8320   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.3634   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.3385   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -1.6435   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    1.5810   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.3234    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.5252   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -2.8542    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9398    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.9490   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -2.6048   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -3.9338    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    2.6670    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    2.6763   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.2364    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -3.8092    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    3.0353    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.2158   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.5373   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    1.2361    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.5417    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -0.6246   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.9778    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.6605    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    1.6789   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -2.5109   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -4.8712    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    2.9463    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    2.9631   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -4.6502    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    3.6015    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.1074    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4614

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
14
3
8
17
12
13
4
1
7
11
18
16
9
5
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 0.05
11 0.06
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.66
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 0.09
6 0.17
7 0.3
8 0.18
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 2 3 20 anion
5 1 4 5 6 7 rings
6 10 14 15 18 19 22 rings
6 9 12 13 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000120600000002

> <PUBCHEM_MMFF94_ENERGY>
47.4464

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269820018167061176
10411042 1 17977949312707177575
1100329 8 18339367473929182097
11036077 4 18335970979405172690
11582403 64 16445847754628991589
12107183 9 18118675527516464058
121448 382 18341888555106906221
12523318 42 18338782525163495882
12788726 201 18192443080582894150
13004483 165 18123472949249602923
13052359 8 18409449176424855509
13134695 92 17621035795579854895
13140716 1 18050293857815226435
13149001 5 17552958076735641447
13899415 180 17839450430131276319
14178342 30 18410013239175889134
14790565 3 17906742392923938228
14866123 147 18409730655538843435
15842332 3 17750532826351142100
15927050 60 18268149756018801935
17138139 8 17912043306581030413
17539 30 18340200912053162519
19427546 20 18263654007976264036
19591789 44 18121514457538217359
204376 136 18265336105536131757
20554085 129 17984958437230079105
21033648 29 18266164038346443256
21236236 1 18412825798208760620
22182313 1 17774740700734620718
22224240 67 18270127808155966073
2255824 54 17548420302511912039
23419403 2 17345461777463374761
23557571 272 18201170909616270700
23558518 356 18189060969931154640
23559900 14 18193266623566584396
23929065 36 18199165425660046320
255183 451 8284185156366402433
283562 15 18337667632583151338
3027735 51 18413108372534315687
3091708 16 9055323221200727363
394222 165 16909483096211025321
4073 2 18341894079167954702
4409770 3 18335976550088655039
497634 4 18115306804077001580
5104073 3 18340193164712824200
53917941 68 18339068298964873093
58779409 54 18340480153525371519
59755656 520 18268434546609570508
7226269 152 18337949103723596703
77188 2 17834116720883789543
81228 2 18266194983363251343
9981440 41 17560509608800130374

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
9.64
4.76
1.1
21.93
3.82
-0.2
-3.75
-1.18
-8.74
-0.86
-0.06
-0.58
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.587

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4601
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
    0.5761    1.1598   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    1.1232   -0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.2969    0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2780   -1.1181   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.8802    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.6405    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -2.1505    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.6093   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.3367   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    0.6072    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    1.6733   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.4444    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.9181    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.6305   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -3.6843   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    1.1446    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.2107   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.9410    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    2.0496   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.9463   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.3447    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.5356    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -0.3300   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.7130   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.6074    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.5320   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.0164    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.8905   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -4.2771    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.5197    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.2447    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.8536    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.8169   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -4.6915   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.9385    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.8340   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    0.7423    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.0610    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.8224    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    1.6592   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    3.0399   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.1684   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    2.3644   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4601

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
39
16
38
18
29
25
12
28
40
5
6
20
26
1
10
35
41
21
30
23
33
24
32
15
42
7
34
9
17
31
19
11
3
8
14
36
37
27
2
13
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.81
20 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
43 0.15
5 -0.14
6 0.28
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 4 7 9 12 14 15 rings
6 5 10 11 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000011F900000004

> <PUBCHEM_MMFF94_ENERGY>
61.8806

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18041860479593162418
11578080 2 15940063523279187335
12592029 89 18335139730875425216
12707595 3 17615979807497612787
12788726 201 18051120686364683810
13004483 165 17550100806934592054
13149001 5 17774151460885979896
13257819 101 17241028926117451589
133893 2 17979089183983638520
13681431 1 17621597216049813915
14251751 93 18410851088014984827
15502722 9 18195810665686952189
15906896 17 18191590954507453226
16752209 62 18197479917247629346
17539 30 17911512413382758718
1813 80 11314314901498636448
18222031 100 11169921584257540792
20197701 30 18411695474190294744
204376 136 18411420600599670401
21524375 3 18409167731375960881
21756936 100 17968379069610608456
22224240 67 18341905125428247249
23419403 2 17621936037446269699
23558518 356 17902504127981540944
23559900 14 17757265981940430027
23598288 3 17827661445046092004
23728640 28 18268149936670698186
298252 57 18341891896221833762
3027735 51 17915742174902450694
3411729 13 18192152599128608569
3729539 64 18053971471345079222
3759504 43 18336550507446994420
394222 165 18263356988943060760
53917941 68 18268691969964686796
559249 180 18410854378782833862
6138700 20 18050576145163417278
633830 44 17844825705918544309
6669772 16 18343027649285274846
7364860 26 18123470475569635745
81228 2 17762603384795811657
81539 233 18335983047804260125
9841814 1 17540818291896934513
9862522 239 18409728499491153835

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
7.56
4.08
1.6
5.98
4.25
-0.24
-10.55
-0.26
0.3
1.18
-0.1
0.95
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.468

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4595
  -OEChem-09031415243D

 41 44  0     1  0  0  0  0  0999 V2000
    0.8253    1.0488    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.3397   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.1029   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.4580   -0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.2331    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6255   -2.5795    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -2.6918   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.4474   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.2196    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.0313    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.1067   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6775    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.0514   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -2.4125   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.0395    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.5168   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.2321   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.3090   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.6193    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.8676   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.1346   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -0.8932    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.1833    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -2.6834    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -3.4153    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -3.5740    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -2.8279   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.0612   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.9643   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -2.8959   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.0056   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -3.1292   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.6428    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826   -0.0592   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.4793   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    3.6686    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    2.3375   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    3.1811   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.5507    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -1.3251    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -1.6782   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4595

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
1
12
8
6
5
13
10
4
15
9
11
7
14
17
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.6
11 0.26
13 -0.15
14 0.26
15 -0.15
16 -0.15
17 0.01
18 -0.3
19 -0.15
2 0.05
20 -0.15
21 0.08
22 0.18
3 0.05
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.06
7 0.18
8 -0.33
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
3 3 4 17 cation
5 2 8 9 12 13 rings
5 3 4 17 18 21 rings
6 12 13 15 16 19 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000011F300000002

> <PUBCHEM_MMFF94_ENERGY>
38.0407

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409442583687129090
10369192 42 12542700447014086254
10411042 1 17546165667530279266
10498660 4 18410852174868817461
10948715 1 18409170986887285703
11370993 70 18411420605063215684
11578080 2 12031501021749636459
11640471 11 18187653513157866742
12173636 292 18412259553904627669
12403260 363 18336539525595329270
12788726 201 17319320970001853682
13583140 156 17458352904978187729
13911987 19 16128094580922958960
14251751 93 18342738524559937327
14739800 52 18124017191270151504
14767858 380 18341595029026612781
14790565 3 18128266597247211185
15196674 1 18409167735923888900
15420108 30 16973654941546642048
16752209 62 18342165717546184987
17492 89 18410296947515235190
18186145 218 18269855163119708446
20715895 44 18266737970055947541
20871999 31 18271804678850664039
21033650 10 18198650833170827924
21524375 3 18260832570385726066
22393880 68 18271535298839794188
23227448 37 18411421704648664141
23366157 5 18045784477230772139
23402539 116 18412257359355687366
23557571 272 18130231552672717870
23559900 14 18059295349628149742
25147074 1 18266441154041546579
335352 9 18336266739574985022
345986 75 17171214258986446288
350125 39 18340490058141942593
394222 165 18188770535299159642
404807 14 16189757022586461286
4340502 62 17241057513735946833
474 4 18040158409242922904
5104073 3 18333731342711932248
57724786 102 16733280014251052676
6328613 192 18188220879445853796
633830 44 17603308167662300056
9709674 26 18341623658767385214
9981440 41 18263924509311643986

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
9.46
3.02
0.99
4.26
0.52
-0.02
-4.55
1.62
-1.5
0.14
0.17
0
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.177

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4594
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
    0.2799    0.7535   -0.8523 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6802   -1.1956   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.2559   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.0818    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.0085   -0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.8269    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.3692    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.0049    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.2489    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.6385   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2739   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.3371   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.3553   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -0.8048    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    0.7890    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.8598   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    0.6219   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    1.6113    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.7284    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.3083    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -1.4631    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    1.1362    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -2.2506   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6184    1.1125   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.0730    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.4398    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.8901   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.6254   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.3342   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -2.6025   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    1.5336   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    2.5182    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -2.6284    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290   -2.1717    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    2.1983    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.5521    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    0.9483   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -2.8477   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -2.8993    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -1.8507    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    2.0066    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108    1.1318   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    1.1144   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4594

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
53
4
60
13
16
42
49
58
9
61
47
19
27
12
50
29
5
45
15
30
18
55
52
1
40
2
38
35
21
57
33
6
39
26
34
32
46
10
48
20
36
25
11
59
17
43
14
22
44
8
41
37
23
7
56
51
54
31
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.3
10 -0.14
11 0.2
12 -0.15
13 0.08
14 0.23
15 -0.14
16 0.14
17 -0.15
18 0.16
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.14
23 0.28
24 0.28
27 0.27
3 -0.5
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 0.03
6 -0.57
7 -0.62
8 0.34
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
3 5 6 11 cation
5 5 6 11 12 14 rings
6 12 14 17 19 20 21 rings
6 7 9 10 13 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000011F200000003

> <PUBCHEM_MMFF94_ENERGY>
76.0797

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337665417181386400
10673678 19 18047200919571191076
11315181 36 18272092716991116321
11524674 6 17917991681377777135
12107183 9 17197720116138982739
12236239 1 16128656357643108143
12516196 113 18411138047623046293
12596602 18 17131551742797835059
12616971 3 17203320118096068164
12730499 353 18342458184340802896
13402501 40 18408888438416943650
13533116 47 17704073966988120734
13668630 136 13045936893580447032
13685833 64 18410577279417890355
13914758 101 17274829009104040745
14251764 18 17275386499410262665
14294032 229 16444744931613138069
14341114 176 18342178877404841240
14386348 63 18335704939886834670
14617045 38 18186520986190794107
14856354 85 15213028155099959259
14933364 13 18412545409969818385
15183329 4 18271811193962741547
15475509 35 17750216047255221514
15537594 2 16950276317477908107
17844677 252 18272658934592080752
1813 80 17240762899858425620
21033648 29 18130208424638183393
21033650 10 16661493870424864780
21267235 1 17967541199069355163
21623969 137 18130793356123449110
221357 26 18272650130236087216
2215653 11 18410852153583683815
22224240 67 18272081747370309482
2297311 6 18114185220253653173
23035841 295 17894630340035187715
23559900 14 18337387249134503089
239999 70 18408324393742428706
3004659 81 17458350749031231476
335352 9 18113899369464702501
3383291 50 17750521840178974395
34797466 226 17603591837630991604
3545911 37 18334575737709076691
4073 2 18261396701650787658
4325135 7 17821731658926721044
465052 167 18272374157502807974
5104073 3 18271802368569865512
5283156 175 16081080459618640384
542803 24 15769779065108850034
59755656 215 18333732386199509027

> <PUBCHEM_SHAPE_MULTIPOLES>
465.21
20.25
1.9
0.96
10.27
0.36
0.03
0.97
0.99
-1.67
-0.01
-0.22
-0.03
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.212

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4581
  -OEChem-09031415243D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.1802    0.0432    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.2960   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.1741   -0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.4361    0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2781    0.2427    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.3774   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.3417   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.0377    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.1603   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.2190    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -0.1200   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.4988    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.4506   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.0986   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.3456   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.9064    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    2.0248   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.2183    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.1577    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.6784   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    0.8120   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.5696   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4581

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
8
5
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.36
21 0.36
22 0.45
3 -0.99
4 0.42
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000011E500000002

> <PUBCHEM_MMFF94_ENERGY>
21.7851

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409169909203675380
11062470 55 17022901237613650559
11401426 45 18410001139973214020
12138202 97 16877941663510554723
124424 183 17385719184359405274
12897270 3 18335414681944382525
14128692 85 18059846316021012791
14325111 11 18337107964005342917
14911166 2 18335143098562314758
14993402 34 18343301474571400326
16945 1 18335993012291735232
20201158 50 18113336388317797227
21293036 1 18334293175746950710
23402539 116 15625935418214767685
23402655 69 18263070055648576517
2748010 2 18048047547185548914
29004967 10 18187656777480795640
5084963 1 18273492385875152256

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.33
1.2
0.88
1.58
0.09
-0.18
-0.56
1.04
-0.57
0.01
0.65
-0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.833

> <PUBCHEM_SHAPE_VOLUME>
121.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4528
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.4099   -2.2474    0.1512 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0092   -0.0862    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.2967   -1.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2444   -1.8278   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.4714   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.6819    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.1877    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.0929   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    0.5409    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.8519   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -3.7056    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.9126    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.3791    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.1598   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.5674   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7360    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.5165   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    0.8046    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.0253   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.1204   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.3400   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.9077    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.1561   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.3769   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -4.0132    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -4.1231    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -4.1593   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    2.4832    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.3202    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.0645   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    3.6353   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.4659    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -1.0893    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.9568    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.5692   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.0813    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4528

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
5
3
7
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.81
10 -0.15
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.9
24 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
4 0.27
5 -0.14
6 0.41
7 -0.14
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
6 1 3 4 5 6 7 rings
6 5 7 9 10 12 15 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000011B000000002

> <PUBCHEM_MMFF94_ENERGY>
66.4352

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14595723169448216504
11132069 177 18341896311627750221
12173636 292 18410004438371239884
12236239 1 17313390045362129900
12251169 10 18334576871158716020
12633257 1 18271518792752903280
13004483 165 17552332776990169654
13140716 1 18120940773959934633
13294875 104 17841130179007918010
13538477 17 18041557065590642422
13583140 156 16660360424181472157
13764800 53 18412542080948404632
13878862 14 17329987994024050625
14178342 30 18263662683952580985
14787075 74 17917142918450989257
15042514 8 18263089970932288987
15295992 7 17632574993924389114
15309172 13 18408882919130435917
15375462 189 17386287717533142376
15490181 7 18269828718800507919
16945 1 18335698381482076412
18186145 218 17489586745084947300
19049666 15 18130514050384446838
200 152 14996279232080723544
20028762 73 17983589773673429839
20510252 161 18341336621428185409
21524375 3 18272364226836708606
21650355 55 18048585208123903946
21731228 192 18340197514496511298
22112679 90 17972325280496728454
23175994 123 17346055385130815828
23402539 116 18270390732820629167
23419403 2 17339895916069800207
23557571 272 18198912607412334332
23559900 14 17973170534577049293
25 1 17703512090950434312
27216 239 17557964406838198136
2748010 2 18046641009968324829
305870 269 18265888056067381738
350125 39 18193282888111829671
4072396 5 18113334190054060521
427121 178 18270699579417786083
43471831 8 18262238815935837331
465052 167 17605012466847060379
495365 180 17835506142851953701
58807428 26 18336552629303406707
598444 67 18343301470144537920
633830 44 17988644025854933148
6442390 28 18341622498914926147
7097593 13 18115289138892200520
7364860 26 17835801898241307199
77492 1 17385726923911688620
81228 2 18052802921684953790
84936 182 17839741465567829545
90316 7 17749387031565570653

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
6.18
2.87
1.26
3.11
2.44
-0.15
-3.1
-1.91
-2.04
0.1
0.65
-0.15
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.751

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4507
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
    1.9940    2.0443    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -0.4647    1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    3.3819    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.2540    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -3.4915   -1.2831 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.1790   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.5307   -1.9155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.6025   -1.4266 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.5338    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2407    1.7802   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.0166   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -0.5326    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    2.2101   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.4739   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.0639   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.5118    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.9777    2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    3.3947   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.0282   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.0637    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.0549   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.9687    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.5073    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.6624    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -1.3590    1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    2.0407    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    0.8422    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.8749   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7038   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -0.5672    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    4.1331   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    3.0783   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    3.8980   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.7713   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.8712   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.3605   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -2.3205    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -3.2775    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    3.7372    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    2.5058    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -0.7602    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.9646    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -1.9971    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    2.4894    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    0.9619    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    2.1738   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4507

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
36
57
58
41
61
60
59
6
42
53
47
37
25
35
51
50
32
55
22
46
12
52
56
19
21
45
14
27
49
34
40
30
26
24
17
33
31
54
28
48
16
4
44
7
20
43
15
13
38
3
23
8
18
29
2
5
11
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 -0.12
12 -0.14
13 -0.04
14 -0.04
15 -0.15
16 0.71
17 -0.15
18 0.14
19 0.14
2 -0.43
20 0.71
21 0.13
22 -0.15
23 -0.15
24 0.28
25 0.28
28 0.4
29 0.15
3 -0.57
30 0.15
37 0.15
38 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.6
8 0.91
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 12 15 17 21 22 23 rings
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000119B00000001

> <PUBCHEM_MMFF94_ENERGY>
70.6596

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
11488393 25 18412536626772462018
11578080 2 17531795866619132349
12160290 23 17617370684984241457
13140716 1 17968643918509986073
13149001 5 17832120750417795764
13681431 1 18270386218266201104
16945 1 18198896088382486601
1813 80 17702397147262856887
19930381 70 18201728387944867260
20600515 1 16823001026139426480
20905425 154 18189314849742715848
22182313 1 18113893875716220895
23419403 2 18337963302589844517
23559900 14 17681801087066988650
2748010 2 18041826381683710507
465052 167 16953096715200959521
5262128 65 17911782588722246540
576247 118 18198630938671374371
59755656 215 18190734435455629491
81228 2 17478591426563916704
84936 31 18129115565787933423

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
6.01
4.43
2.36
2.51
0.48
0.7
-1.14
-1.36
-4.02
0.94
0.39
-0.63
2.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.827

> <PUBCHEM_SHAPE_VOLUME>
274.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4500
  -OEChem-09031415243D

 41 42  0     1  0  0  0  0  0999 V2000
    0.3867   -0.1816   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    2.0951    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -4.0422    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.8304    0.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0203   -2.3297    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.5347    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.6065    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.3558   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -0.4475    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.7653   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.0823   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.1741    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    1.9221    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    0.0086   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.6152   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -4.3207    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.8995    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    1.5926   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    2.7347    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    3.2725    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.4348    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -2.7559   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.8456    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -2.1897    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.1262   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.4364   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.5892    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -4.4241   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.0565   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049   -0.1036    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -0.2623   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    0.2206   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -5.4027    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.9496    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -3.8774   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    3.8101    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.4659   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    3.4955    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.3253    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    3.2334    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    4.1707    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4500

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
135
132
147
22
113
101
154
141
100
120
48
110
156
170
92
179
91
138
121
103
165
122
23
109
95
158
90
52
125
159
168
98
161
142
74
152
131
60
114
130
106
79
116
17
160
82
134
164
83
128
45
129
57
149
180
53
174
133
31
97
43
150
66
140
111
87
94
69
139
144
58
162
65
112
63
50
88
145
136
41
29
126
163
78
146
143
119
67
56
81
64
84
8
178
9
12
36
181
28
68
148
99
76
25
117
42
108
176
39
127
71
137
33
62
153
32
24
169
171
123
75
175
72
35
107
51
55
7
47
104
85
44
166
177
77
115
89
38
157
27
1
124
70
73
11
37
30
49
54
46
105
40
151
155
173
167
86
96
59
19
34
93
172
18
2
102
80
15
118
10
16
14
61
6
21
20
5
4
26
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
26 0.15
27 0.15
28 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 10 13 15 17 18 19 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000011940000000D

> <PUBCHEM_MMFF94_ENERGY>
66.8739

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18055386632624395233
10411042 1 18049722910495959035
1100329 8 18410008858278131314
11101153 10 17975699390712358238
11578080 2 17557958698663235833
12500047 106 17976257164649120812
12730499 353 18336266842770237847
12788726 201 16964624660468226051
13004483 165 17545019521368844139
13140716 1 18338801246767916978
13681431 1 18190726549310364883
14178342 30 17400911398888431544
1813 80 17913210858158361510
18186145 218 18268435804934800549
18219364 16 18193001645527615857
19591789 44 18120942955925237922
19784866 34 18339642368488351013
21041028 32 18122631552598280467
21524375 3 18126851731591747791
21665056 4 17977099394539611118
23175994 123 18047189649043807911
23419403 2 17897147044942359766
25 1 18269276922908822149
2748010 2 17265548306047540932
3084891 72 18340771567251810960
3187 122 17685742776566258506
633830 44 18200608010801764037
7364860 26 18408884010057741671
7471813 234 18126546952164836479
81228 2 17255945785211692331
9925002 15 17618792357929967900

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.64
4.85
1.15
4.42
4.8
-0.12
-0.79
-0.86
-6.8
1.85
0.71
-0.24
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.682

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4498
  -OEChem-09031415243D

 20 20  0     1  0  0  0  0  0999 V2000
   -2.5768   -0.7058   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.8011    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    1.1221   -0.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.0806   -0.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142   -1.2290    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.2891    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.2355   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.0710    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.0749    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.2954   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -2.1831    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.0968    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.0399    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.6111   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    2.0238   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.5682    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.3363    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.0064    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    2.0124   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.6193   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4498

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
19 0.36
2 -0.57
20 0.5
3 -0.9
4 0.06
7 0.27
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000119200000001

> <PUBCHEM_MMFF94_ENERGY>
3.0016

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18259706692143519878
18185500 45 18412823560203758075
21040471 1 18264211485871999484
23235685 24 18335137630995126068
23552423 10 18336267851259357878
29004967 10 17894636915703899392
5084963 1 18410847780737199040

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.44
1.38
0.78
0.72
0.03
0.05
0.12
0.08
-0.46
-0.01
0.23
-0.03
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.145

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4497
  -OEChem-09031415243D

 56 57  0     1  0  0  0  0  0999 V2000
   -3.5630    0.1795   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -1.7738   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.5284    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -3.1542   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.0276   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    3.5753    1.7247 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0707    1.9228    2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.1692    2.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    2.5545    1.8179 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.6970   -0.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0196   -0.4556    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.9223    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.5225   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.1674    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -2.5777    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    0.5488    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    0.9682    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -2.3727   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.2095   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.9740    2.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -3.7572    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    2.1007    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    2.3421   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.0642   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    2.7877   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -2.1137   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    2.1387   -2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    0.2620   -2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -1.3722   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.7745   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.9109   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -2.6804    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.4260    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8751   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.9340    3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.3026    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.5676    3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.5252    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.0476    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -4.6261    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    2.8764   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.5424   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    3.6728   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.8134   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -3.1946   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.6903   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    2.8250   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    2.7215   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399   -0.5060   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    0.9039   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -0.2629   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -1.6345   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -1.6405   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.5526    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.5589   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    1.8381   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4497

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
60
68
73
23
93
35
81
95
84
75
31
43
80
77
50
90
4
18
88
45
21
65
24
2
47
87
34
20
64
89
83
53
92
3
13
71
66
46
7
51
27
86
61
69
57
91
63
17
67
29
70
9
11
72
62
10
55
52
48
22
94
56
76
25
15
40
26
79
5
37
82
19
58
38
49
42
74
54
41
1
85
44
39
12
16
14
78
28
30
36
59
32
33
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.42
11 -0.12
12 -0.12
13 -0.14
14 -0.04
15 -0.04
16 0.71
17 -0.15
18 0.71
19 -0.15
2 -0.43
20 0.14
21 0.14
22 0.13
23 -0.15
24 0.28
25 -0.15
26 0.28
29 0.28
3 -0.57
30 0.28
32 0.4
33 0.15
34 0.15
4 -0.57
41 0.15
43 0.15
5 -0.56
6 -0.52
7 -0.52
8 -0.6
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 cation
1 8 donor
3 24 27 28 hydrophobe
6 13 17 19 22 23 25 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000119100000008

> <PUBCHEM_MMFF94_ENERGY>
77.9233

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 16898525332688669937
10165383 225 17475846307075774465
10290309 65 18116739407747046998
11112241 14 17489026089113606496
12035758 1 18114482118120183865
12156800 1 16049789625454429471
12467345 10 16414897721760868980
12716301 132 17458349666931685219
12788726 201 17331685639290274416
13140716 1 17538892269616782139
14787075 74 18340209566306567532
14955137 171 17628113089455029399
17349148 13 14907909313840800116
20600515 1 18047504186625619822
22182313 1 18188217605931382259
23419403 2 18339376235039772395
23598288 3 17245819721449126409
238 59 18343298188910817255
350125 39 18044120010173530667
513532 50 18265028290062766669
56638632 10 17774181100771437128
6669772 16 16267950316185849761
81228 2 16329931062306936894
9981440 41 17411033442308414320

> <PUBCHEM_SHAPE_MULTIPOLES>
566.34
8.16
4.17
2.75
2.06
1.06
1.16
-3.46
-4.7
-2.09
1.05
0.5
-0.25
3.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1184.369

> <PUBCHEM_SHAPE_VOLUME>
321.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4495
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.2618    1.9290    0.0715 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.0526    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    3.1599   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.8043    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -4.7175   -0.1835 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.8532    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.4455   -0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -3.7269    0.2558 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.1391   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.0258    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.9770   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.3068    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -2.4230    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.2580   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    2.3590    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.2272    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.0737   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.5498    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    1.2487   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.7250    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.5743   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.1708   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.8651   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.4165    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -3.1042   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    3.1211    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    2.7593    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.4648    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.8393   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.6668    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    1.1358   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.9785    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    1.7116   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4495

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
2
10
35
33
26
8
32
30
12
29
27
11
34
38
14
28
37
31
25
23
4
24
18
7
21
5
6
36
19
16
9
13
3
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.33
10 0.08
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 0.11
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 0.42
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.52
6 -0.52
7 -0.76
8 0.91
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
6 16 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000118F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.77

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.772

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18339656606515902166
1100329 8 18267866078024412106
11578080 2 13640234868634365348
11582403 64 16409509032522015488
12173636 292 18410005576374030165
12363563 72 17330836232747205606
12500047 106 18412263978175019204
12532896 13 18413390955427342301
12553582 1 17326056647053299818
12707595 3 10303516313017086581
12788726 201 17830464130086650630
13140716 1 18338230462414196794
133893 2 17900794107952941039
13681431 1 17545607751282764257
14178342 30 18120639482711138672
14955137 171 18051413959574423810
15842332 3 17678451094744995396
16752209 62 18265602372028086834
16945 1 18121213448680615470
17980427 23 16836265504383916545
18785283 64 18117566123629250611
19591789 44 18411141307545441431
200 152 14117809011427871876
20510252 161 18198057186790716889
20600515 1 17183293797954737917
20671657 1 18197496216848626999
21524375 3 18343306933390580341
21665056 4 18410014368493786206
23366157 5 17971755467528465675
23419403 2 17191571771950046351
23557571 272 17764304338148494928
23559900 14 17834663904376543457
283562 15 18268702982513755407
3084891 72 18122614217783745943
3091708 16 9409705714105480795
458136 41 18266477416149519097
6442390 28 18339656610873886553
7364860 26 18050844421045646377
81228 2 17982172523983764417
9709674 26 18127695048800028084

> <PUBCHEM_SHAPE_MULTIPOLES>
396.71
6.79
4.85
1.22
5.2
6.26
-0.04
-7.02
0.66
-4.16
-0.92
0.45
-0.46
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.625

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4493
  -OEChem-09031415243D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.8879    2.7220   -0.4414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.4838   -1.2994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.8058    0.8554 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    1.7805    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5053   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.2094    0.4084 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4517   -0.0558    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -0.4057   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -0.8352   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.0556    0.2120 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0433    0.5170    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.7404    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    1.4809   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.6214    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -1.3786   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.5607    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.5459   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.8244    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    0.3901   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.8730    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.9803    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    1.5963   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.3465   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    1.2498   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.4265   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    2.5172   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    0.3430    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.6407    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -0.0438    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5280   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -2.7063    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.9790    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
4493

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.91
11 0.36
12 0.57
15 0.69
16 0.12
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 0.13
21 -0.15
22 1.16
23 0.37
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.52
7 -0.52
8 -0.24
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
3 11 13 14 hydrophobe
5 8 9 11 12 15 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000118D00000001

> <PUBCHEM_MMFF94_ENERGY>
76.6104

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18338802350205130130
10498660 4 18187642470844824373
10608611 8 18411981347445527638
10646746 165 18335984181802239790
10670039 82 18261690241781236572
11132069 177 18260829263355938157
11405975 8 18267869389164336938
12107183 9 17682098999220891304
12173636 292 18338232652974040509
12236239 1 17022896878248218826
12390115 104 18199768984904141881
12403259 226 18412260657500290864
12403259 415 18130785698745016280
12596602 18 16733265758753358904
13140716 1 17907013233292592394
13224815 77 18334296448374860572
14790565 3 17979644429320514753
14866123 147 16542999296152044818
15042514 8 18192150627448904715
15196674 1 18411139125907504018
15219456 202 18342739593996413086
15536298 74 18342178830239452142
17349148 13 17967812794613813886
18186145 218 18268717112613202982
19049666 15 18340488859408424802
200 152 17632573872837833919
20510252 161 18411702084398086771
20645477 70 17704079456541875054
21267235 1 18410303523030459378
221490 88 18340776944440459606
22182937 141 18199193897336277393
22854114 59 18130787910252253466
23366157 5 17969507000610064914
23402539 116 18338507655567190503
23557571 272 18341909505561412574
23559900 14 18268429040978585070
23845131 108 17760943836036540953
2748010 2 18410015399111889871
350125 39 18338803423778350224
3545911 37 18412265008402427364
4028521 119 18334569119048442261
4214541 1 18409731742302075882
474 4 16372425898773792036
495365 180 17702646775599996682
5104073 3 18340487781334853986
5281201 14 18272097063155161054
633830 44 18127128580740974645
69090 78 18272086127778437791
77779 3 18411704270409924014
7808743 9 17836923770276298600
9709674 26 18411425015921321118

> <PUBCHEM_SHAPE_MULTIPOLES>
392.51
9.39
2.49
0.91
2.2
0.03
-0.04
-1.49
-0.48
-1.22
0.27
0.59
-0.18
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.657

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4488
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.9131    0.6486    0.5146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    1.0808    1.9654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    2.1163    0.0474 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.3203    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -1.9688    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.9193   -0.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.3212   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.0327   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -0.1479    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.0361    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.1902   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -2.1409   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -1.2563   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.0718    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -2.2528   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.9168    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    1.1703    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    2.3441   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    2.3679   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.1530    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.8273    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -1.7996   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.9241   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.3631   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -3.1157   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    1.1469    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    3.2140   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    3.2598   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815   -2.1473    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
22
2
20
24
9
6
10
19
21
14
23
13
18
15
16
12
7
5
8
11
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.15
11 0.41
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 1.16
17 -0.15
18 -0.15
19 0.16
2 -0.34
20 0.63
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.34
4 -0.65
5 -0.57
6 -0.6
7 -0.62
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
3 4 5 20 anion
6 7 11 14 17 18 19 rings
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000118800000001

> <PUBCHEM_MMFF94_ENERGY>
64.7518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342450474057108343
10382601 240 18040991886934563080
10465860 228 18334858368058513252
10646746 165 17845936341938605464
11578080 2 17980723255789486256
11640471 11 18341624757782841688
12107183 9 18195242218038274730
12236239 1 18411978091697020810
12251169 10 18408602530780444703
12553582 1 18042669625662068346
12670546 56 18342166821383947820
12788726 201 17984979555938090943
13583140 156 17822291228603535171
13965767 371 18269002998295058168
14178342 30 18047459300080606210
14739800 52 17701241758833324960
14790565 3 17898298461930987628
14957384 54 18189042106424176213
15442244 35 18409724067406540694
15527383 91 18040996211744746280
15669948 3 17987233515834930831
16752209 62 17845647183081052671
1741750 31 17918002671997886247
17492 89 18411701031905272222
17818456 19 18131351856506205634
1813 80 17968944068226571854
19078846 21 18335419033073340014
201361 129 18263081175260753180
20233049 118 17917993905980379888
20261772 1 18409451362368296772
20510252 161 17916313903731711279
20600515 1 17346599651639123888
20715895 44 17979634538216423985
20739085 24 18113337505705594108
21065198 48 18338514252325525838
21427221 339 18411420575003621706
21503847 285 18335424556401256586
21524375 3 18201722825783059399
21665062 11 18334020497000925420
2255824 54 18187362190475436390
23184049 59 18335701607197707470
23557571 272 16486700280799009495
23559900 14 17560813100016597222
23598288 3 18200592626582662591
23598291 2 18410005576664167478
2838139 119 17970613118530454677
312423 11 18336832003766939366
38570 142 17972349410203824716
474 4 17897724494884518532
5104073 3 18410853308413097658
633830 44 18117850013100548148
7064713 232 18130228151407162465
7097593 13 18336255765422080826
7615 1 18340759455016625630
7832392 63 18411701027978673524
84936 182 18052254291717220680
9981440 41 17471564903397544752

> <PUBCHEM_SHAPE_MULTIPOLES>
368.07
8.87
2.61
1.21
0.85
0.23
-0.23
1.79
-2.24
-0.44
0.32
0.19
-0.07
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.121

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4487
  -OEChem-09031415243D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.8406    1.7798   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -1.7966   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.5093    0.0962 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1501   -0.1840   -0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.1487    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.2322   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -1.5190    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.3159    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.5866   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.2984   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -2.5821   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -2.7769    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.5391   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -0.4629    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.6192   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    2.0138   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    0.0117    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.2501    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.0735   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.1386    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.3529   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.7667    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    1.2796    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.3606   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -3.5028   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.7782   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.5964    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -3.3441   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -3.4197    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.1596    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    2.1502   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -1.4148    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999    2.9752   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -0.5789    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156    1.6199    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4988    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -1.1863   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    2.6072    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    1.7334    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
32
22
18
37
11
23
4
25
29
14
24
7
36
12
17
21
3
13
26
27
35
34
1
5
39
38
28
9
33
2
41
19
6
31
15
40
30
8
42
20
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.12
11 0.37
12 0.14
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 0.16
22 -0.15
23 0.16
3 -0.49
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.16
5 -0.54
6 -0.62
7 -0.04
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 acceptor
5 3 4 7 8 9 rings
6 10 13 14 16 17 18 rings
6 6 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000011870000000A

> <PUBCHEM_MMFF94_ENERGY>
94.1125

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187366566319279896
10411042 1 17688311600791134355
10493431 412 18408603669374156395
11595378 159 17313369103006986644
12236239 1 17313105254765501652
12390115 104 18270691848593197849
12403259 118 17240767263830125877
12403259 415 18189050915037811501
12596602 18 16298103185659056496
12730499 353 18342182146191646382
12788726 201 17060062475801042915
12969540 114 18341036446421941389
13402501 40 18411417315118727944
13533116 47 17458901536207100002
14790565 3 18268712714688355553
14933364 13 18412830183048928088
15183329 4 15410896249341984777
15196674 1 18335983069479693003
17980427 23 18115025345995193678
18222031 100 11455890269649543482
19784866 170 18260548900970753987
20281389 69 18334856108409979792
20645477 56 18410572890193299103
21033648 29 18057874926807810584
21150785 3 17846770820135859029
21236236 1 18342454902495652567
221357 26 17846502500681230216
22224240 67 18333453145248903195
23198884 109 16559034887268800337
23402539 116 18409162251319386254
23559900 14 18343864420889249974
2838139 119 18343292661277487828
2916195 48 18410853278369353521
293599 30 18411138026253444987
29717793 49 15769784546278650932
3009799 131 10231757756414051435
335352 9 18411700981055734894
34797466 226 17561088003339988261
34934 24 18411132532811237143
350125 39 18189332364888523594
3545911 37 18413110563172630860
4073 2 18261114136374700562
465052 167 10665230332850221352
5104073 3 18115591435596101515
53794403 172 18190746530121342068
542803 24 17530965795849524316
59682541 35 18261121798727777577
59682541 52 17202775800021935716
5969126 39 18055627567822192863
59755656 215 18341336600496297878
59755656 520 17458062677154079042

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
15.47
2.38
0.85
5.94
1.09
-0.04
-9.2
-0.48
-0.94
0
0.21
-0.03
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.367

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4485
  -OEChem-09031415243D

 43 44  0     0  0  0  0  0  0999 V2000
    3.0193    0.8174   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.3952    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.9520    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -2.0777   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.8926   -1.6966 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.3833   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.3912    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.2558   -1.2954 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.1935   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.1939   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5566   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.8569    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.2627    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.5684    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.5330    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.1412    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.9962   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -1.7154   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.3548    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.9245    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.5036    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.1119    2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    2.7931    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    1.8986   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5017    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.0103   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -3.1712    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.6165    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -2.1765    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.5443    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.4408    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -4.1162    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -4.7038    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -4.0267    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    3.0557    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    2.3317    3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    3.5473    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    2.8132   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.6367   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.0486   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.5504   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.9013   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.1217    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4485

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
8
7
6
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 -0.12
12 -0.14
13 -0.04
14 -0.04
15 0.13
16 -0.15
17 0.71
18 0.71
19 0.14
2 -0.43
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
27 0.4
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.6
8 0.91
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 12 15 16 21 22 23 rings
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000118500000001

> <PUBCHEM_MMFF94_ENERGY>
98.8487

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18271260377608377347
10863032 1 18187077347743121437
11640471 11 17769935671422669240
12156800 1 16610621867993505593
12788726 201 18200049437377676304
13140716 1 18337102363605275040
13583140 156 17096941148100618905
14178342 30 18122899837662120194
16752209 62 18272941496168773034
16945 1 17972592461975239198
20510252 161 18340759407925174154
20600515 1 17833828652985092996
20691752 17 17904457942863846715
229495 10 17970086485939448177
2334 1 18335134315095763854
23419403 2 17479966112625582948
23558518 356 18197795322629632274
350125 39 18333170557316525862
4340502 62 17910401585249822649
469060 322 17101740821578159416
484985 159 13969517770625578884
81228 2 17984727720382418752

> <PUBCHEM_SHAPE_MULTIPOLES>
469.31
5.24
3.94
2.05
2.44
1.71
0.26
-0.88
1.74
-1.14
-1.29
0.02
-1.43
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.932

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4474
  -OEChem-09031415243D

 64 66  0     1  0  0  0  0  0999 V2000
    1.0592    0.7450    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    0.5242    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.0110    3.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.1161   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -3.9528   -2.3057 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.8129   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.6807   -0.8263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.9805    1.5624 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2159   -2.7688   -2.0659 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.4750    0.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9749    1.3356    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.0285   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.9334    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.3712    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    2.0668   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.0160    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.1944   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.9806    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.2519    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.4052   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.6517   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.1377    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.4125    3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.5025   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -3.2888    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -0.9480    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -3.5497   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.0812   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -2.2544    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.7101   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.4062   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -0.0394    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    1.6636   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.3597   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.9885   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.4952    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    3.4533   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3716   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.7932    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    3.0752   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    3.1266    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    4.3052    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.4429   -3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.2672   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    3.7386   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.0310    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.0565    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.4414    3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    1.2697    3.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -4.1038    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -0.7838    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.9116    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -4.5809   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -2.3368    2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -2.4012    2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.0910    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    0.4645   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -0.0818   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    0.1228    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510   -1.1159    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118    0.4570   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    2.1524   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6036   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.7289   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4474

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
134
81
94
241
117
235
6
192
111
200
103
74
66
212
174
155
136
173
206
225
37
207
90
244
195
102
216
5
14
162
219
65
79
120
224
175
234
140
208
100
63
144
199
105
38
179
217
172
27
48
237
89
205
146
221
96
129
170
218
128
116
148
229
113
125
85
64
69
25
183
165
97
167
223
243
86
62
220
7
53
197
71
189
213
104
163
72
135
203
43
171
185
83
158
75
232
147
145
169
131
242
88
121
143
34
99
168
57
10
184
210
227
54
4
95
127
123
70
201
80
17
228
150
186
230
176
84
31
24
238
132
151
209
108
157
233
198
91
240
106
101
178
46
180
52
133
190
56
137
141
42
124
211
119
93
118
202
82
115
41
20
149
222
87
45
191
67
187
107
76
126
22
181
182
152
164
122
193
194
49
13
236
214
112
226
9
40
73
231
142
110
23
58
166
29
98
159
114
161
12
28
30
11
51
239
47
196
130
39
188
19
153
8
160
60
109
139
2
204
61
177
138
154
215
36
32
15
18
35
92
50
33
59
44
78
68
26
16
3
77
156
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.43
10 0.42
11 -0.12
12 -0.12
13 -0.14
14 -0.04
15 -0.04
16 0.71
17 -0.15
18 -0.15
19 0.14
2 -0.43
20 0.71
21 0.14
22 0.27
23 0.28
24 0.13
25 -0.15
26 0.41
27 -0.15
28 -0.14
29 0.27
3 -0.57
30 -0.15
31 -0.15
32 0.28
33 -0.15
34 -0.15
35 -0.15
37 0.4
38 0.15
39 0.15
4 -0.57
5 -0.52
50 0.15
53 0.15
57 0.15
58 0.15
6 -0.52
62 0.15
63 0.15
64 0.15
7 -0.6
8 -0.81
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
6 13 17 18 24 25 27 rings
6 28 30 31 33 34 35 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000117A00000001

> <PUBCHEM_MMFF94_ENERGY>
98.8168

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17842558723611862864
12107698 1 17749672879192839752
12467345 10 17530966894844089835
12788726 201 18342183219448609224
133893 2 17766011501469591354
13726171 33 18053128347331341728
144659 39 17969242134228956051
19319366 153 17967809474999687954
20511986 3 18041552663471256100
20764821 26 17560790078849491478
25265897 201 17898035459112166310
3493558 16 15575296396405836345
35225 105 18129928032235564350
404807 14 13467642419657078741
5283178 26 17058393572180779758
6669772 16 18044370762695999437

> <PUBCHEM_SHAPE_MULTIPOLES>
670.12
10.12
4.01
3.1
0.63
1.37
-0.63
-3.8
2.23
-0.62
1.91
1.9
0.86
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1426.073

> <PUBCHEM_SHAPE_VOLUME>
374

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4456
  -OEChem-09031415243D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.6246    0.2985   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -0.1126    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.8861   -0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.4757   -0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.1572   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.9381    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.4902   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -2.2830   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.2809   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.4306    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.6697   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    2.3811    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    2.0006   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.1022    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.9126    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.4563   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.1462    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.7429    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    0.0085    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.4462   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.2820   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.3903   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.2847   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.9667   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   -2.6087    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.2948   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    1.7514    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    3.4177    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    2.7462   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.9013    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -1.9311    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -0.2420    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.2211   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -1.4675   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.1209   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
36
21
35
3
32
33
4
16
20
17
37
28
22
27
25
18
31
6
10
19
11
29
8
23
5
34
26
30
9
13
15
7
2
14
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.78
15 0.3
16 0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
4 -0.66
5 0.36
6 0.5
7 0.5
8 0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000116800000001

> <PUBCHEM_MMFF94_ENERGY>
66.6137

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 14923941258825674561
11543360 7 15936418852696893991
11578080 2 17273100610911206641
11796584 16 17095792227111346378
12032990 46 18410577262248421428
12251169 10 18060700602006210679
12363563 72 18335422314054080522
12553582 1 18412825772222984398
12707595 3 18334574650554849610
12824470 246 17387680614519706770
13296908 3 17895190043457413761
13296909 8 17131556037954951081
13583140 156 14404898034031626805
14251717 144 18413102883470711167
14252887 29 18202283580929038558
15375462 189 18410855451791746678
15422964 175 18268144262908136830
15848700 24 18412821374286983164
16945 1 18342730794009168396
1813 80 18058469654622926788
18186145 218 17749381586163678085
18222031 100 18202841045855639470
200 152 18131342017126423213
20281407 28 18340487764175771116
20281475 54 18261680272328341042
20559304 39 17917999398895391672
20645477 70 18337100263487651535
20671657 53 18113336396971145665
20871998 22 18270966735005050294
20871999 31 17313103021176942381
21501925 9 18341885290615029136
2255824 54 18268995447990153228
23526113 38 17530974582830294960
23559900 14 17313377925016979500
23598291 2 17988641955986216789
2748010 2 18269538469622712996
42 15 15985110690905110694
4990 188 13045944573108189304
59682541 52 18193248902943011351
7364860 26 18270401723525855656
77492 1 17489027175392074949
81228 2 17977099064022717464
81539 233 18044655536687355620
83771 10 18410297990685015476
94968 8 18408046208341382166

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
8.27
1.96
1.17
6.6
0.63
-0.11
-4.35
-0.09
-1.59
-0.04
0.37
-0.28
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.875

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4450
  -OEChem-09031415243D

 38 40  0     1  0  0  0  0  0999 V2000
    0.0917    1.6001   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    1.2319    0.1749 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    0.2982   -0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3696   -0.8495   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.6059    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7150    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.2928   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.8047   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.3501   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.1441   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -1.8743    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.7768    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -3.2754   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -3.1399    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.4778   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.2257    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.4298   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.2737    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.4459    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.1372   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.2777    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.3854    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    2.6887   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    3.1188   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.5884   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.9153   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.2865   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.7935    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    0.9829    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    2.5549    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.2033    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -4.2565   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -4.0143    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -1.1488   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    1.8733    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -1.0701   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.9534    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740    0.4839    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
10
4
8
1
12
14
2
13
6
11
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.15
11 -0.15
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
27 0.15
28 0.15
3 0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.14
5 0.41
6 -0.14
7 0.27
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 4 6 10 11 13 14 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000116200000005

> <PUBCHEM_MMFF94_ENERGY>
65.7482

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335419037183782050
10493431 412 18266733769994462176
1100329 8 17692523829614675447
11578080 2 17242737476496635388
11640471 11 18202290207963349625
12251169 10 18056755425869553507
12553582 1 17976541611395371903
12788726 201 17400932293550671302
12839892 36 18263080092681256947
13140716 1 18044934825325038064
14022349 108 18336539443790640026
14178342 30 18335711580433593755
14223421 5 18337111159856520073
14787075 74 17698711833805559061
15309172 13 18335978778427549837
16945 1 17894915147869674748
17138139 8 17552325067713719639
1813 80 17909561562070305726
201361 129 18273219664031319569
204376 136 18264207083282939044
20510252 161 17764310943343550227
20559304 39 18129104428990216235
20600515 1 17184481914630827796
20645477 70 18260816073991368231
20739085 24 18334295327752542532
21524375 3 18272088361187480684
22182313 1 18044634448576851868
2255824 54 18337964401948601790
23419403 2 17752468881163981518
23558518 356 17620468451516232244
23559900 14 18126844889977993795
2748010 2 17973417946405635596
276578 36 18342178894584651888
283562 15 16098832448675503316
31174 14 18192148200738985107
427121 178 18201726201189289952
458136 41 18410582785713682962
474 4 18336833077672130985
5104073 3 18267603325395331449
58807428 26 18337382842318365074
7097593 13 17911804570349335723
7364860 26 18341337682163476375
81228 2 17183357646706055660
8272917 22 18335704918944670229

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.5
3.25
1.29
5.14
2.36
-0.04
-2.88
2.36
-3.28
-0.26
-0.03
-0.42
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.059

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4436
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
    3.1417    0.7586    0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.3744   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.2896   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.7744   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.1365   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.0904   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.1065    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.3445    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.4305    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.1332   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -1.4606   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.8008    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    2.6454    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -0.4343    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -2.3052   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -1.7931    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.5120   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    1.0992   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.5082    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.1936    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0044    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.7135    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.7496   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    2.8069   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.9226   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    2.2231    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    3.7032    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -0.0557    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.3637   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -2.4514    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
9
8
5
10
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.82
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.7
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
4 -0.14
5 0.44
7 0.37
8 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
3 1 2 5 cation
5 1 2 5 7 8 rings
6 4 6 9 10 12 13 rings
6 6 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000115400000001

> <PUBCHEM_MMFF94_ENERGY>
51.595

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18333450962709379042
11132069 177 18272094885406242547
11221954 11 13539696715075668947
11578080 2 17823117064430739188
12202030 40 16517947387648199707
12251169 10 18413106156541524800
12382932 28 18413392029242999726
12553582 1 18267316502303563279
12633257 1 17988925556823896746
12824470 246 17676198113097736491
13083527 12 17554873739781912247
13140716 1 18269284637086518443
13296909 8 18411131416161697916
13764800 53 17489306343686530632
14022347 108 17977708386769201695
14223421 5 18342457032614334152
14420673 8 17834674895140572314
14787075 74 17902228146315104060
15375462 189 18189908693073987819
16945 1 18341349828716014021
17780758 139 18048290290611831146
17804303 29 18124606275518969014
19049666 15 17628649556861195206
20361792 2 16515691000777650724
20388701 513 18343026583637025575
20442098 301 18409728435351630186
20510252 161 18201724994366978225
20871998 184 18272934907841909191
21650355 55 18411131437583981825
21731228 192 17981050704317088561
22445834 79 18188208706632648322
232386 152 18336554918251807230
23388829 49 18267024044852467917
23402539 116 18272640230721260621
23419403 2 18052225644127016613
23463225 33 18336271214218685759
23500284 5 18333449854449574339
23559900 14 18200329718701554356
23598294 1 18411706456616882032
257057 1 18196928001455282935
2748010 2 17907606648007882085
4072396 5 18337964385617798969
5706482 22 18196367018565267041
58807428 26 18050299067910795505
5902787 121 18194410124012100607
6338986 31 18267862963988058191
7097593 13 18190453853826906810
81228 2 18340503174613517645
90316 7 18410018714890166777

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
6.12
2.55
1.02
4.69
0.58
-0.08
-2.33
2.38
-1.75
0.13
0.35
0
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.195

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4417
  -OEChem-09031415243D

 61 63  0     1  0  0  0  0  0999 V2000
   -1.4910   -3.4782   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.9462   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.3511    1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.4903   -0.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -3.6443    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4018   -2.5114    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -5.0150    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.1414    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4004   -5.7933   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -4.7628   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.0328    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -1.1580    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    1.3423    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.8755    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.0753    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -0.9573   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    3.1707   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.4563   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    1.1520    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    3.3491    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    3.8945   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    3.7042   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.8477   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.0026    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    1.6975   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    2.9712   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    2.8045   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.0367    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -3.6514    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.4738    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.7085    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -4.9754    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -5.4404    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.9419   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -6.6957   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -6.0857   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.9217   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -4.7597   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2475    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.0240    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.6709    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -1.6966   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.2968   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.8443    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.0851   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.1480    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    3.9193    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    4.8920   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    4.6977   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    2.1983   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    1.8775   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -1.0407    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    0.5417    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    1.1262   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331    3.3949   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    2.8529    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.6028    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    3.8179   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -0.5149   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    0.9587    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987   -0.6213    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4417

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
46
36
62
57
39
11
2
21
70
8
34
61
47
50
15
29
45
60
33
28
23
63
52
5
69
38
51
16
32
14
64
12
37
24
66
18
35
42
13
20
30
27
56
26
9
43
49
44
6
54
48
41
67
58
72
7
10
53
59
68
31
40
65
71
19
17
4
55
22
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.14
12 0.66
13 -0.14
15 -0.15
16 0.28
18 0.27
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.27
24 0.27
25 -0.15
26 -0.15
3 -0.57
4 -0.81
41 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.28
54 0.15
55 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 cation
5 1 5 7 9 10 rings
6 13 14 15 17 20 21 rings
6 14 17 19 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000114100000001

> <PUBCHEM_MMFF94_ENERGY>
64.0538

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17907022029543895754
11370993 70 18189340082544243764
11763715 3 17758420825864145206
12160290 23 17976580304839676610
12788726 201 18264193863300327323
13150687 139 18264770961044229310
13690498 29 17980239484576038886
13911987 19 18338515231836973805
14556957 393 17683825563220740812
15463212 79 18339632348371880207
15775530 1 17911789481733911225
18681886 176 18049148983027635746
19304144 158 17751914727911075501
20028762 73 17908132184311732102
20101258 96 17832442151336598114
20642791 268 7850987444492669391
20775438 99 17913739920824325909
21304303 282 18338776966906648102
21344244 181 18200886088601586599
23559900 14 17186144376676423561
3380486 145 18050024464460389169
376196 1 17896885339821282025
4017518 198 18054782876752171094
4066623 53 17763730384641823335
4280585 95 17981036741378681954
4409770 3 18409169939158137995
59755656 520 18335414626410566462
6608658 132 17544496588094803132
7097593 13 9148874064111954817
9981440 41 18191030010198050273

> <PUBCHEM_SHAPE_MULTIPOLES>
553.64
9.72
8.02
1.32
16.31
11.9
-0.06
-9.45
2.82
-8.51
2.03
-0.29
0.46
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1154.978

> <PUBCHEM_SHAPE_VOLUME>
316.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4411
  -OEChem-09031415243D

 49 50  0     1  0  0  0  0  0999 V2000
    2.8603    2.6352    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.7169   -2.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -0.8741    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -2.3253   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.1544   -0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    2.3494   -0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0373    1.9109   -0.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6254    1.2755   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.6135    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.1220    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -0.4388    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -1.1393    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.9859    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.7592    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -1.2779   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0733   -0.3904    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.9049   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.4489    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -2.7583    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.5203   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813    0.1258    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    2.1513    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    3.2672   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    2.6861   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    1.2808   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.5215    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.8318    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.2029   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -2.0153    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.6813   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.3961    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.0272    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    0.6965   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -2.5625   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.5219    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.2524    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -3.7752    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    3.3265    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.5547   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    2.1448    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    0.7025   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    2.1328   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.0910    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -0.8224    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.6514    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    2.8973    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.6676   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.8554    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -2.8520   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4411

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
125
102
203
243
173
184
183
246
235
200
50
160
3
117
202
233
237
55
249
73
248
54
22
64
90
207
179
106
216
32
212
228
177
257
131
156
140
136
219
91
170
24
56
214
172
42
130
48
41
96
92
169
242
43
85
254
229
186
252
103
23
193
8
5
174
82
113
211
162
152
78
101
236
185
46
144
84
149
147
72
187
166
39
128
188
44
218
100
224
190
115
159
198
178
255
206
245
122
196
189
205
111
176
28
171
155
199
197
146
52
232
89
93
129
239
20
244
256
37
6
47
227
126
148
25
143
153
27
13
158
45
137
86
12
123
201
182
240
217
134
70
97
69
7
251
62
220
167
164
31
181
51
195
135
223
110
80
105
165
209
118
1
120
151
150
208
124
35
60
238
210
30
168
250
71
180
114
98
133
175
59
247
226
138
49
127
231
67
213
81
65
121
33
15
108
4
145
230
53
132
63
77
157
161
141
119
76
68
253
29
38
215
74
163
34
94
88
79
87
104
192
17
19
221
191
107
116
9
58
99
10
66
11
83
142
18
36
95
26
222
112
57
75
139
21
40
2
61
234
225
241
194
14
154
109
204

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.14
11 -0.14
12 0.08
13 0.27
14 -0.15
15 0.28
16 0.27
17 0.28
18 -0.15
19 -0.15
2 -0.68
29 0.15
3 -0.36
33 0.36
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.68
49 0.4
5 -0.9
6 0.28
7 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
4 13 20 21 22 hydrophobe
6 10 11 12 14 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000113B00000010

> <PUBCHEM_MMFF94_ENERGY>
56.567

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17759517773317986562
10763959 59 18119245056948176621
10906281 52 18261114115126385930
11045977 3 17895202056686981315
11089746 13 18059568113656667052
11135609 201 17681853026154205060
12107183 9 18051971420749376067
12788726 201 17703799059327922169
13464513 79 9007066773039785120
13464514 151 18337957891316251102
13583140 156 18042123159930071091
13590594 115 18191585242522527648
13785724 45 17619631280892072771
13878862 14 18117534298496925765
14251764 75 17317064746456471388
14341114 176 18261120630196109131
14790565 3 17972608959198669116
14848178 96 18336259153977158652
15210252 30 18041568056639722708
15342168 16 18113624520678433367
15475509 8 17984719813643285782
17844677 252 18336272228405987075
17868525 174 17899967249143371258
17980427 26 17984116405387807076
19752476 56 17988079023471406648
20739085 24 17967254200047420244
21033648 29 17096075901875774853
21033650 10 15769509638064323859
21421861 104 17969206877201275474
21503847 285 18261673683843448786
22122407 14 18268156362385183969
22393880 68 18130227184938865188
23402655 69 18341612654902429878
23559900 14 17703799067543381782
335352 9 18409728435705240182
338550 245 18334859372833330492
350125 39 18334574599416448196
38570 142 18190767339020691084
474 4 18186800317814962182
5104073 3 18261666060271477587
543358 83 18410854352496442130
5895379 119 17416979330560767592
633830 44 18335420201088777542
8272917 22 18408887313304330246
84936 182 18198897201037226024

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
12.97
3.22
1.15
17.36
0.06
-0.17
-6.12
0.4
-2.55
0.1
0.23
-0.2
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.895

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4409
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.0038   -0.1941    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.2652   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.4498   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.2292   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.4211   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -0.8647    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6118   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.1729    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.7143   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.9218    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.4783   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.0553    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    0.0066    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.2710   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.4146    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.8530    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670    0.9345    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -1.1376   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5417   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.5979   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.6143    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.0946    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.5487   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -2.9185    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.4748   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -2.0380    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    2.1390   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    0.9924    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.8009    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.0866    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813    0.5939    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    1.3116   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.7169    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
3
23
5
24
16
7
29
26
33
30
15
22
17
12
13
34
32
11
6
4
28
31
25
8
27
14
18
20
19
10
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.45
16 0.06
17 0.28
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.14
4 0.14
7 -0.15
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 5 6 7 9 10 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000113900000002

> <PUBCHEM_MMFF94_ENERGY>
50.2132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408328782645078495
11401426 45 18409730664571330807
12119455 92 17561363989496096814
12236239 1 17167581600562593948
12251169 10 18113617902254993316
12390115 104 18199481969245714785
12403259 415 18337953377004813060
12596602 18 16732986452872529568
12670543 26 10447658971739879217
13140716 1 18189905399166355265
13214271 11 18410576210509305423
13288520 33 8430316844371488899
13533116 47 18200596891685575678
13685833 64 10953465115532863785
15042514 8 18190468340403988587
15048467 5 15913330182603581705
15196674 1 18263927648668654807
15209294 21 18341897363636145033
15536298 74 18338520720694298030
16945 1 18189070758419753959
1813 80 15647334083814004182
19784866 170 18334861597430834043
19784866 240 11386371413505186895
20510252 161 18341051804845475769
20645477 56 18342738537713870782
20645477 70 16988292976081137222
20735858 18 18334296474630019707
21150785 3 16558739110631678029
21637258 2 14201393928025151345
22079108 93 18272646865833815792
22224240 67 18412262848614223899
23402539 116 18409162242650375951
23536379 177 15626227896554598028
23559900 14 18340783563470119686
26918003 58 16515408473528775129
2916195 48 18131345323760864672
34934 24 18409163282428165135
351380 180 18343580763462563040
3545911 37 18413110546240740102
4072396 5 18040712550065445803
465052 167 12901550126591154560
474229 33 18408041818716104599
5104073 3 18190467052282273065
59682541 35 18338243756171233443

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.45
1.52
0.89
6.91
0.43
-0.09
-5.01
-3.3
-0.68
-0.03
0.9
-0.13
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.436

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4380
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.3202    0.6609   -2.6941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -2.0699    0.5494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.8757   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.0715    0.0791 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4761    1.3682   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    2.4013    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.9891    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.9465   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1507    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    0.9509    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.3147   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.6612    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.2661   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.6215   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.2749    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.9163    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -3.3490    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.7176   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    1.2915   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    2.6289    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    3.3401   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.7713    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.0586    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.0036   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.6899   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.8148    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.7936    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.5170    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.1611    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.1223   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.4892    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -4.3092    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  3  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4380

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
116
196
191
259
178
261
262
36
185
156
135
222
102
150
140
224
13
170
253
251
246
221
87
237
103
213
52
217
250
225
166
255
124
132
230
84
236
168
92
155
235
66
244
252
90
130
254
161
218
129
118
195
119
105
202
20
179
3
216
214
68
45
81
209
223
2
123
211
205
247
175
26
74
8
233
220
30
9
204
56
41
229
16
97
257
82
98
165
19
248
139
71
219
96
184
152
1
212
144
190
95
39
193
23
109
110
148
200
72
256
28
11
186
44
158
245
57
189
126
29
232
146
101
113
64
151
106
121
163
240
78
203
138
53
263
5
115
100
183
70
226
141
79
88
76
258
14
173
107
25
133
198
62
114
177
60
48
93
67
134
160
125
228
80
99
7
54
15
188
239
120
192
61
194
231
149
207
227
169
51
122
159
242
127
206
10
21
65
162
187
260
174
167
91
147
182
199
24
208
27
234
164
86
94
40
6
172
117
112
201
89
85
31
215
153
38
17
176
59
43
137
12
108
128
50
34
35
210
154
42
157
145
171
46
32
197
181
77
49
75
33
142
243
83
180
22
4
136
58
143
47
241
111
55
131
104
37
63
73
69
249
238

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.08
11 0.18
12 -0.15
13 -0.2
14 -0.15
15 -0.15
16 0.18
17 -0.18
2 -0.18
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.18
4 -0.81
5 0.27
7 0.28
8 0.47
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 3 acceptor
1 4 cation
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000111C00000012

> <PUBCHEM_MMFF94_ENERGY>
42.7937

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18334853866494898061
12202030 40 18187362103990521612
12553582 1 18201718496113101228
12596599 1 17987254243231290475
13533116 47 18270971262328251155
13583140 156 17917144030895147777
14251705 54 18411418371743836850
14251731 5 18339931402697452858
14848160 33 18410004438260573746
15375462 189 17917993910085416912
15422964 175 18410570682511738496
15475509 8 17240765043864575887
15635459 17 18261675981677378098
15664445 248 16950845924483029549
1813 80 17458355173443528077
19930381 70 18411423877839585315
20291156 8 18269562637255578602
20645477 70 18262795297473065753
21285901 2 17604699101500929839
212916 134 14692307135744253307
21731516 1 18271249300977391468
22445834 79 17988368177475037417
2255824 54 18125725840180563104
23557571 272 17168416159821452933
23728640 28 17330835717155321338
27216 239 11023234634109883815
4072396 5 16773532040069908747
5262128 65 16371022801133989308
7097593 13 18130238098350791049
84936 31 17682410487123721837

> <PUBCHEM_SHAPE_MULTIPOLES>
342.74
7.76
2.97
1.69
1.38
1.68
-0.94
5.93
1.34
-2.81
0.43
0.94
-0.45
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.936

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4260
  -OEChem-09031415243D

 45 45  0     0  0  0  0  0  0999 V2000
    1.7437   -0.3844    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.6438   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.3788    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    0.9429    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -2.5937   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.1827   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.1424    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.9138   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -3.2159   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -3.4893    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.4420   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.1731    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.3985   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.6189    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.0528    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    2.8528   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.7359   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    0.2933   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.6069    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.8879   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.6296    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.7153   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.3168   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -4.2146   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -2.6011   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -3.0711    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -4.4908    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -3.6011    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.0023    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.1777   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.2978    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.6234    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.7894   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.5680    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    3.0876   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    3.0139    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    2.3521   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    1.1152   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    2.4558   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.2823    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -0.3832   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    1.0402   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    1.8816   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    0.8626    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    0.1234   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4260

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
93
72
82
4
92
46
94
97
61
51
89
81
65
98
78
76
64
77
54
100
88
29
86
70
21
49
31
52
11
19
44
55
79
91
47
101
66
102
32
95
62
90
87
73
71
12
57
23
39
27
84
50
80
34
25
68
85
99
48
6
40
45
37
13
42
10
59
60
33
41
7
96
38
58
28
53
22
56
63
15
20
5
24
14
26
2
3
16
8
30
18
17
83
36
69
43
35
9
67
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 -0.14
12 -0.15
13 0.08
14 0.28
15 0.27
16 0.14
17 0.27
18 0.27
19 0.66
2 -0.23
20 0.06
22 0.15
29 0.15
3 -0.57
4 -0.81
5 0.14
6 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 cation
3 5 9 10 hydrophobe
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000010A400000001

> <PUBCHEM_MMFF94_ENERGY>
63.0685

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18333455361268249178
10906281 52 18189067425657481761
12173636 292 18411408510704543388
12236239 1 17894910737465840692
12592029 89 18336542699318107946
12788726 201 17988647350723869976
12969540 114 18263626476877154909
13140716 1 18339637962337098377
14790565 3 18411705365690765089
15042514 8 18264210377486029410
16945 1 18270100328627463021
17980427 23 13407080249947270951
19784866 170 18337112272464345273
200 152 10879997947466690968
204376 136 18408322181296246643
20602899 9 17775570853346366178
20645476 183 18113609119031373426
20645477 56 18410570713072375272
20871999 31 18267860769265129110
21236236 1 18339923835186655811
21524375 3 18340762659225907994
22224240 67 18411421726598182955
23227448 37 18189900996988667356
23366157 5 17829612764283906298
23402539 116 18342450473914534412
23557571 272 18196945581020124174
23559900 14 17686609148678805099
283562 15 18340767040319741257
293599 30 18411134740418951192
3759504 43 18260264178645748954
458136 41 18272093729923156379
474229 33 18410012134983990283
5486654 2 18410011044157365997
559249 180 18410568510049804858
57003041 33 18408598137445820733
81228 2 17835493283329375427
81539 233 18337102355094753919

> <PUBCHEM_SHAPE_MULTIPOLES>
389
10.99
3.19
1
9.75
3.05
0.09
-7.29
0.56
-0.78
0.38
-0.09
0.36
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.577

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4212
  -OEChem-09031415243D

 60 62  0     0  0  0  0  0  0999 V2000
   -2.6717    1.7820   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.7825    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    4.3322   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.3326    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3289   -3.8626    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293   -3.8621   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -0.8013   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.8013    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -3.0499   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -3.0497    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.4966   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    0.4968    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.7169   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -0.7167    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    3.0428   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    3.0429    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.7697   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.7699    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.9238   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.9238    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -2.0464   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -2.0463    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    4.2563   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    4.2565    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -1.7894    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.7892   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    5.4632   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    5.4634    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777   -2.8177   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -2.8174    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343   -4.1364    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347   -4.1361   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -2.8949   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -2.8949    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.0625   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.0625    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.6225   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -2.6430    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -2.6424   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -2.6227    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -1.2202    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.1743   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.2196   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854   -1.1744    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    6.4093   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    6.4149    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -3.6216    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -3.6211   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706   -2.2310    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -2.2377   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -2.2291   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.2374    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    3.4476   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    5.2651    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -4.7243   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6799   -4.7306    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -4.7223    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826   -4.7435   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7877   -4.7199    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -3.3750   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 31  1  0  0  0  0
  5 59  1  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 47  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4212

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
14
13
15
20
21
3
19
23
9
10
7
6
8
5
18
17
16
4
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.9
11 0.09
12 0.09
13 0.1
14 0.1
15 0.09
16 0.09
17 0.4
18 0.4
19 -0.15
2 -0.57
20 -0.15
21 0.37
22 0.37
23 0.08
24 0.08
25 0.27
26 0.27
27 -0.15
28 -0.15
29 0.27
3 -0.53
30 0.27
31 0.28
32 0.28
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.53
45 0.15
46 0.15
47 0.36
48 0.36
5 -0.68
53 0.45
54 0.45
59 0.4
6 -0.68
60 0.4
7 -0.87
8 -0.87
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
6 11 12 13 14 19 20 rings
6 11 12 15 16 17 18 rings
6 15 16 23 24 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_CONFORMER_ID>
0000107400000001

> <PUBCHEM_MMFF94_ENERGY>
94.2072

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856559640257287
1100329 8 18337955571971049457
11672396 167 18269268123614031727
13140716 1 18411700941631376449
13248334 5 18050286161043882336
13692115 27 18201167580816409166
13785724 45 18410853300034172203
138480 1 14880032922783928580
13911987 19 17540804002193497308
14114211 68 17753623638829875381
15483637 11 18409444818173293165
15773216 30 18119533377960338868
15876981 60 18190469268575036124
16087824 20 18122624947651502277
16992752 21 18338242570618555526
19301679 30 18410001140369184738
20771845 65 18343303707944020379
21133410 32 16082523070372128314
21927370 108 18410866434223985827
22311459 1 18122624955180464524
22899556 105 18337968856652458862
23523766 6 18334859454094467390
25242607 90 18341886415739394202
255183 451 18342464776066264687
44280117 145 18266742377800338198
6700243 42 17843151154742647838
70251023 43 18408603686316707739
77188 2 18410856594079019613
9981440 41 17255689594871289320

> <PUBCHEM_SHAPE_MULTIPOLES>
603.41
18.56
9.53
0.59
0.01
10.28
0
-51.52
0.03
0
0.01
0
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1284.824

> <PUBCHEM_SHAPE_VOLUME>
333.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4201
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.9714    0.0468   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.2076    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.2585    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.0684   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4760   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -2.2928    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    0.1557   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.9312   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.3240    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -1.3715   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8481    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.1536    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.1960   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.2635   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -1.1633    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.2646    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    0.5112   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.5454   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.7924   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.0558    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.8316   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -2.0985   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.8826    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.4336    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.7006    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.0819   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    3.3273   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    2.5047   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -3.0461    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    0.1757    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.38
10 0.37
11 0.37
12 0.49
13 -0.14
14 0.2
15 0.71
2 -0.79
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.66
30 0.4
4 -0.17
5 -0.9
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 5 donor
1 6 donor
4 3 4 6 15 cation
6 2 7 8 9 10 11 rings
6 3 4 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000106900000003

> <PUBCHEM_MMFF94_ENERGY>
39.5626

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822495410915664
10922523 26 18272371983911395140
11132069 177 18337666520238979496
12173636 292 18264202505032613237
12500047 106 18336824174167938388
12932764 1 18334581204896541594
13296908 3 18341051916599014818
13380535 21 18339931424150631714
14325111 11 18338515244536856600
15219456 202 18272652376524731010
15279308 100 18339079264095338300
15375462 6 18341332287974592606
15775835 57 18115311046935093872
16945 1 18336256894998031505
17834074 16 18342179968437291166
17844478 74 18339368568512560618
18175812 5 18272089439218906326
18186145 218 18198906907373430504
200 152 17274820259469622910
20201158 50 18273498953244261630
20279233 1 18272651255591137658
20510252 161 18341894052622912185
20645477 56 18408887299986814137
20645477 70 17346321458228131326
20871998 184 18271528692852986687
21501502 16 18337105670804095210
22802520 49 18343867697342615920
23402539 116 18261664982846193022
23402655 69 18272647905158184676
23557571 272 18339369676608939142
23559900 14 18340765954009090886
2748010 2 18341043103214989850
2871803 45 18338512040338591430
4028521 119 18261666004779390877
474 4 16806180993847699644
58051976 378 18411976992475355172
6049 1 18201439211632956760
6333449 129 18410855460138717847
69090 78 18272365373782893607
7364860 26 18196655322482553608
77492 1 17167577189863211688
81228 2 18261673765827460233
8809292 202 18409733979948798058
93112 12 18411420587978142460
9709674 26 18342461413302011654

> <PUBCHEM_SHAPE_MULTIPOLES>
277.92
6.87
2.03
0.77
1.69
0.11
0.01
0.17
-1.03
-1.29
-0.07
0.4
0.03
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.204

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4199
  -OEChem-09031415243D

 44 46  0     0  0  0  0  0  0999 V2000
    7.0371   -1.3829    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.0234   -0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.2363    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -0.4101   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.7789   -0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -1.0653    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.6828   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    0.9870   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754   -2.0509    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913   -0.3443   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.2954   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    0.8816    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.8395    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.4644    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    0.1467    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    3.2528    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -0.3318   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    0.5283   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.6583    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777    0.0653   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -2.1214    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -1.2596   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -1.6562    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.6666    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    1.1623    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    1.4571   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    1.4486    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    1.7997   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.8291    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -2.5473   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -0.7814   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.1342   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.1202   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.5151    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    2.0906    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.1957    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    3.6807   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.8872    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    3.3132    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    1.5602   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -2.3534    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828    0.7343   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -3.1524    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827   -1.6204   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4199

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
19
15
18
6
12
22
9
20
5
13
10
4
17
14
11
3
7
16
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.37
12 0.41
13 -0.14
14 -0.15
15 0.31
16 0.14
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.87
35 0.4
36 0.15
4 -0.31
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.31
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 donor
1 5 acceptor
3 3 4 12 cation
6 1 2 6 7 9 10 rings
6 17 18 19 20 21 22 rings
6 4 5 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000106700000001

> <PUBCHEM_MMFF94_ENERGY>
65.7566

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18335423464962825978
10595046 47 18335706014594042152
106641 1 11743834790337425165
11315181 36 18342461461021132641
11524674 6 16988842800235012271
11578080 2 16734931360715551967
11719270 70 18272651233969199790
11963148 33 18342451556374024206
12166972 35 18041000660972773556
12236239 1 18260268546943753316
125118 31 10880000163665034738
12516196 113 18342174492090348720
12592606 108 18411979205027499959
12760667 363 18413387631533955809
13288520 33 18410575102613204885
13533116 47 18408887369386733932
13668630 136 18408324363509021694
13685833 64 18412546530565658626
13862211 1 18343300396798372487
13885169 127 18335419041579183853
14178184 131 18127976515219803863
14211702 104 18340495473700681006
14251752 14 18113611262299097677
14251764 18 18202004339108338568
14347332 77 18262514797823287212
15183329 4 16660357082490907963
17492 89 18196936566005725590
17857418 61 18408886222345369474
18006028 8 18272650160269196517
20526848 3 9079119968250655599
20621476 66 8718829794784724653
21150785 3 17313106362967187156
21236236 1 18271808978350888865
21267235 1 18411986874815346925
21792934 111 18201710765288448569
22079108 93 14117794726112911916
22224240 67 15410892963754963101
22288116 15 12973894766526432241
2297311 6 18273220776886979716
23035841 295 18408886239525141275
23198884 109 16081085970209419661
23402539 116 18201997746576152213
23522609 53 18124348035999533088
23559900 14 18336260262205464617
249999 5 17914045658525875272
293599 30 8430317930871796101
29717793 49 17603589629880664180
300161 21 10809345555517819788
3004659 81 18113615707526854368
335352 9 18411134741542642573
3472631 163 8862934001109285586
34797466 226 17489874860883152356
397830 11 15266482079950069711
4073 2 17750239269468014218
465052 167 18272091621341750724
5104073 3 17273709658400085426
559249 180 18410292502412987479
5758199 1 11025790982282096149
59682541 35 18201427105032519458
59682541 52 14273721925067710512
59755656 215 18410576167190666222
6138700 20 18409449185204980059
6327066 14 9295298218437789979
636775 8 18337685186699981318
999808 66 17822865281433000363

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
20.54
2.34
0.71
14.99
0.86
0.01
-12.61
-1.54
-0.68
0.57
0.14
0.02
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.67

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4197
  -OEChem-09031415243D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.8127   -1.1334    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7829    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.7462    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.4975    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -0.2051   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.4946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    0.1220   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    0.8452   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.5855   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -2.7059    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -0.8402   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.2774    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.2767   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.5870    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.5865   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    1.8720   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.7636    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.3177   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -3.3172    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.4720    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.1634    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.1622   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.7193    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.7183   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.62
12 -0.15
13 -0.15
14 0.16
15 0.16
16 0.49
17 0.15
18 0.37
2 -0.54
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 -0.56
5 -0.03
6 -0.03
7 0.03
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 2 5 6 8 9 11 rings
6 3 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000106500000001

> <PUBCHEM_MMFF94_ENERGY>
43.146

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18191870024223057920
10498660 4 18411982429661878285
10608611 8 18201716310064567800
10646746 165 18413668011157122344
11132069 177 18334012765896080421
11725454 13 16842716570968418272
12173636 292 18338233898488150100
12236239 1 17676481796093513360
12500047 106 18342454863829942566
13140716 1 17977107078600172363
13380535 21 18339649915114882411
13538477 17 17824539901433453266
13581323 91 18337103574902148770
13764800 53 18411707560529108801
14614273 12 18260821584249597903
14897335 6 18338511924838178325
15042514 8 18121221136741511123
15219456 202 17918278649273909950
15775835 57 18261392226194332792
16752209 62 18337950189943971683
16945 1 18338516451639009543
17357990 137 17822304491235776668
1741750 31 18270120106851939817
18186145 218 17846226544077657240
19422 9 17822006532185133266
200 152 15792002432873841571
20510252 161 18271811262835237921
20645477 70 16558482928437311932
20671657 1 18051415063401688803
21501502 16 18337666400370382579
21524375 3 18261107465504233083
23048698 100 16878217662340373310
23366157 5 17969786267609601514
23402539 116 18269826670011391502
23557571 272 18201727279120839412
23559900 14 18201726124744944428
2748010 2 18266187140964179959
276578 36 18336829680431822480
305870 269 18336825295054351098
3268164 11 18272079535383057221
350125 39 17689722956623528445
43471831 8 18335416863545870938
633830 44 18202559553804879380
69090 78 17489305351296066191
7364860 26 18054788382076512590
77492 1 17676201420554570948
81228 2 17551505973989125514

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
7.19
2.15
0.96
0.41
0.78
0
-3.7
0
-1.99
0
1.06
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.99

> <PUBCHEM_SHAPE_VOLUME>
166.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4195
  -OEChem-09031415243D

 36 36  0     1  0  0  0  0  0999 V2000
    0.4999    0.6269    1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.5355    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.9223   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.7490   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.0875    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350    0.2337   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    0.0278    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730   -0.1533    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.9042   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.4258    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.9741    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.8246   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -1.5752   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.4501   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.2390   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.6523    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -3.7971    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.1935   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.9362    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    1.9148   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.4645   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9448    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.8711    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -2.5343   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.5717   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.7495    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.1709    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.7367    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -3.9163   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.9933    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -4.5584    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    3.3209    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    3.9442   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    3.3949   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    0.6616   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -0.7746   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4195

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
42
44
52
27
36
32
43
3
51
24
17
18
23
6
30
4
29
48
46
2
40
15
22
38
45
41
35
47
13
20
7
53
50
11
34
5
26
31
49
8
37
25
9
19
33
16
39
28
10
12
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.57
16 0.33
17 0.28
18 0.28
2 -0.36
22 0.15
23 0.37
24 0.15
25 0.15
26 0.4
3 -0.36
35 0.36
36 0.36
4 -0.57
5 -0.73
6 -0.99
7 0.42
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000106300000001

> <PUBCHEM_MMFF94_ENERGY>
55.7736

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18338797802024479021
11370993 70 18412824677233105846
12173636 292 18409722950599109829
12500047 106 18411979170065894156
14251751 93 18408884023269236487
14508225 48 18052806242327605319
15042514 8 18191592067447652659
15375358 24 18273495685016625694
167882 2 18048030775138233239
16945 1 18194100019173609707
17870717 6 18271823336346951262
18186145 218 18201165355717212816
19489759 90 18272085002923955720
200 152 16128659635125271536
20510252 161 18342174501276362961
20645476 183 18333725823447055547
20645477 56 18410577283707888273
20645477 70 17131843027964737910
20871999 31 18413665824791921861
21524375 3 18113616755604486505
23175994 123 17346323729791297872
23402539 116 18413100671583711453
23557571 272 18343025514586242964
23559900 14 18202563948204769250
23598291 2 17750776801314315562
298252 57 18260548887896078393
3071541 12 17762618387517314583
4214541 1 18410573998490384564
5283173 99 18342173358841812712
559249 180 18335415734734012282
573450 72 18261379062525434434
58051976 100 18261109720467565054
81228 2 17909250722908263067
9709674 26 18271813466443766982

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
9.25
3.1
0.9
14.86
1.77
-0.29
-3.69
2.26
-4.33
0.13
0.3
-0.09
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.937

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4184
  -OEChem-09031415243D

 40 43  0     1  0  0  0  0  0999 V2000
    0.4556    1.2067   -0.1194 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3078    1.1031   -0.0583 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1406   -0.0413   -0.5301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5114   -0.1084    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.4337   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.3819   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.2885    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.3301   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.6453    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -0.5471    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.5079    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.9976    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.4435   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.2872   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.9398    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.6389    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.7227   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.9719   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    2.4160   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.5922   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.0595   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2574    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.9790   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    3.2973    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    2.6415   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1907    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.2319    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.9442    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.1109    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    0.1360    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.8916    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    1.8835    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.2772   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    2.9442   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -3.1489    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.0048    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.5222   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -4.9656    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.1604   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    1.6900   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
7
6
8
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.84
10 0.29
11 -0.14
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
3 0.51
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
5 0.37
6 -0.14
7 0.27
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
6 1 2 3 4 5 7 rings
6 6 9 13 15 17 18 rings
6 8 11 14 16 19 20 rings
7 1 3 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000105800000004

> <PUBCHEM_MMFF94_ENERGY>
78.4197

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17691699199814121668
10764073 3 15943691881886503634
10871710 139 17325788361594153356
11578080 2 15580621026197519110
12035758 1 18340219479413288290
12422481 6 18122089703962006443
12553582 1 17040360683710020138
12643181 29 18341337722200316798
13004483 165 17763733695676440562
13140716 1 18120661235981813281
13681431 1 17549811196999276082
14817 1 13465883033411430795
14840074 17 15312904869956998865
15042514 8 18264210399002934090
15309172 13 18412547604307976384
16728300 4 17534034416696203770
16945 1 18187368782622533712
19591789 44 18410295774613941462
19930374 2 18266753547891429843
20645477 70 17978497651719538869
20905425 154 17608361342261511448
21524375 3 18407759248306241441
21731228 192 18411136939447520560
22112679 90 16399188187169989603
22182313 1 18266484081770178139
22907989 373 18047198736688055445
2334 1 18336274422501090538
23388829 49 16898500606519709009
23419403 2 17541990461143481379
23559900 14 17616522969892876360
23728640 28 18337942498031948498
238 59 18046036325659829309
257057 1 17475230683374052203
2748010 2 18191613902691678603
3091708 16 9194657753845664185
352729 6 18339088201658621517
5262128 65 17335621908461591759
532947 4 18125157135255437934
6138700 20 17979072683526908526
7364860 26 17978507533953528469
81228 2 17832691749055163473
84936 182 17985825930345187800
84936 31 17555147187158934203
90316 7 17763188337750769282

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
5.15
4.67
1.1
0.89
4.77
-0.05
-5.42
-0.46
0.82
0.92
-0.25
0.33
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.209

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4178
  -OEChem-09031415243D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.7219   -0.1308    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -0.5398   -1.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.3320    0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6363   -0.2880   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.0319    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.1821    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    1.2184    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.9476    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -1.0810   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.3194   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    0.1697   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.5303    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    2.4609    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.1727    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.2197   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.5415   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    0.9085    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    1.8319    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.0879    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.9679   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    2.2865   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.2443   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.5462   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.2482   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -2.5031    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.8949   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.2587    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.5862   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.4326    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    3.3501    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4178

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.14
13 0.14
2 -0.99
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
3 0.27
4 0.28
5 0.08
6 -0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000105200000001

> <PUBCHEM_MMFF94_ENERGY>
32.4562

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335421274650616422
10980938 120 18409448068064739335
11471102 20 18407758127330346077
12654215 9 18187917361594251180
12932764 1 17632292393724242857
14144814 61 18413108359833257105
14251717 144 18409725179497329591
14576447 43 18272080647431712999
14911166 2 18337402616674785142
14993402 34 18272934937790622678
15442244 35 18051697633500010681
15757776 16 18411976949283134510
16945 1 18333453118956781658
17844478 74 17676778591087011981
18186145 218 18335145292784181174
193761 8 17760650270119365904
19422 9 18202567263276235951
20201158 50 18260267430014879459
20606313 2 18408881858336668020
20645477 70 18337666426245798631
21634736 98 17912633893894945319
23402539 116 18342736300209911534
23402655 69 18411696565539431525
23598291 2 18201722799976104975
25 1 18333455343417694042
2748010 2 17978809122699806252
3060560 45 18337381733858360127
528886 8 18410012160811809970
63268167 104 18411985775330203569
77492 1 17989495108242258691
7832392 63 18270121206363769033

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.84
2.17
0.81
4.92
0.03
0.04
-0.05
0.94
-1.02
-0.27
0.43
-0.04
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.932

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4174
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9339   -2.1697    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.5779   -1.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.5188   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.4643   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.2332   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.8268   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -2.6807    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -1.3462    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.2525    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.1195    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    0.4842   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.2392    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.9282    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.4326   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    1.9278    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.9312    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.6790   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -1.0172   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -2.0672   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.7043   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -2.7932   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.6054    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -3.6140    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.4255    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.2543   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.5653    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.0918    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.3550   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    2.8088    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.8794    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    2.4285   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
22
25
45
40
28
6
16
43
9
7
56
60
20
44
48
35
27
8
14
58
41
38
53
59
24
29
47
21
39
18
5
26
36
42
32
46
15
23
10
37
55
11
19
54
3
30
51
12
2
31
13
49
33
52
4
17
50
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 0.16
15 0.16
16 -0.15
17 0.16
2 -0.62
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.2
5 -0.14
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 5 10 11 12 15 rings
6 3 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000104E00000001

> <PUBCHEM_MMFF94_ENERGY>
65.2127

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18189920654526525244
10498660 4 18333443257580586357
12173636 292 17988933304997866329
12202030 40 11958570501831825517
12382932 28 12396297041220673461
12808571 1 17775012236966980059
128993 33 18409171025600286380
13134695 92 17541071200576744978
13294875 104 18267284492191472112
13693222 15 11602814739888322676
13693222 7 18339632425617819048
13764800 53 18260828258365044491
14142880 1 18192136299527136829
14386348 128 18408612469445738788
15775835 57 18409731742070194741
16945 1 18337952264581974370
17134986 127 18410569548450526845
17357990 137 17986100825436879003
18186145 218 18341622507705281708
18219364 16 18410301284962088833
18981168 100 18130217259116483122
20510252 161 17975409436477369882
20671657 53 12319732544783468704
21296965 12 18410296929891429407
21524375 3 18412542085359137151
21731516 1 8934716768199686537
22094290 62 18338513041445246890
22802520 49 18058457663089917224
23175994 123 17394445801664215763
23419403 2 17331744106685869194
23557571 272 17907299106547903110
23559900 14 18272657840619884836
238 59 18049695470129019845
25 1 18199760162677019848
2637199 183 18200889369729909361
2748010 2 18058449970708492624
305870 269 18114451319331781794
3060560 45 17986667069788426749
350125 39 18335139790905253562
430814 3 18408325466703433667
5262128 65 15267046073733330345
549884 4 17917422107903874184
6442390 28 18261973923796214979
74978 22 18342171176702370938
81228 2 17902234738472939643

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.33
2.65
1.38
2.02
0.77
0.17
-3.92
0.56
-0.74
-0.19
-0.36
0.2
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.039

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4173
  -OEChem-09031415243D

 21 21  0     0  0  0  0  0  0999 V2000
    3.2301    1.6554   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    1.6655   -0.1573 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.2340    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.4284    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.2460   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.3468    0.0717 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3441    0.3929    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -1.7861    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.0050   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.8894   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.1345   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -2.5939    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.1799    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.2261    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.0557   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.5152   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -1.2180   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.6397   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.2422   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -2.5712    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    2.4065    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4173

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
11 0.08
12 0.18
17 0.15
2 -0.52
21 0.4
3 -0.52
4 0.05
5 -0.57
6 0.96
7 0.26
8 0.01
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
3 4 5 8 cation
5 4 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000104D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17113547467325439316
12423570 1 8117159255370340907
12716758 59 18268434701623882480
13380536 305 18051420565064735095
14614273 12 18260818341180180173
16945 1 18267568273059230995
193761 8 18410573946576340987
21040471 1 18340478993641510737
23402539 116 18054219114473709774
23552423 10 18336821992198133099
23559900 14 18273498984137409092
241688 4 16537641362851107595
2748010 2 18410857616465663959
5084963 1 17697865978535260089

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
3.24
2.95
0.68
1.42
0.82
0.01
-1.9
0.47
-0.04
-0.1
0.13
-0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.876

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4171
  -OEChem-09031415243D

 44 44  0     1  0  0  0  0  0999 V2000
   -1.3954   -1.7122   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -2.0204   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    1.5035   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.2955    0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.0932    0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5555    0.2885   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.5868   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.5960    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    2.4803   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    3.6250    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5095   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.0965   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.8757    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.8232    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.9911   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.6160    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.7840   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    0.5204    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    2.8179    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0762    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    0.1742   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.5749   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.9196   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    1.3742    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.5947    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.9094    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9734   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.9629   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    3.4802   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.3631    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    4.6119    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    3.7152    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.6336    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.0246   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.7105   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.8681    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.3787   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.2588    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.7450   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.6814    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6073    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.9553    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    3.5288   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.0158    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4171

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
198
4
274
591
378
140
218
204
576
20
441
6
606
224
477
101
21
554
195
99
212
530
202
485
359
72
143
58
233
64
567
455
553
362
66
329
166
269
384
465
291
165
371
437
201
312
9
5
52
162
308
474
12
169
51
11
78
128
154
159
310
26
194
446
283
27
82
7
230
124
172
59
55
276
70
25
519
185
68
168
391
328
10
468
1
22
13
470
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.08
12 -0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
24 0.36
3 -0.56
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
5 0.28
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 11 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000104B00000002

> <PUBCHEM_MMFF94_ENERGY>
41.5224

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410008806510949373
10646746 165 18338801113491938422
10670039 82 18263378022168464740
11595378 159 18115009883833359352
11759241 127 18131071562619199399
11796584 16 11170183242555412370
12596602 18 16951120824012626472
12633257 1 17973716983303380248
12644460 14 15285930225302009534
12670546 56 18261105266650166010
12715332 25 9151185263375649727
13965767 371 17391923543770622837
14123250 116 18126003763361563025
14251751 93 18411131433579236432
14251764 38 18412265008687809792
14466204 15 18191297188072774586
14739800 52 18338498846942435168
14957384 54 18044927983199198256
15961568 22 18267026235660796628
17834072 32 18194965132555375369
20621476 13 16245746292943840973
21095088 737 18338216216218906773
21623110 236 18411423951048948193
21652331 79 18339361984396085570
21734292 116 18196652015505552464
21864079 5 18196653995226421801
22182937 141 18268714917822020505
23402539 116 18411975893280927271
23557571 272 18412827980305783143
23559900 14 17984420742132958374
3472631 163 18269837519705520309
3524813 1 18129378370457614192
5281201 14 18060148613315997558

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
9.12
3.81
1.15
4.3
3.76
-0.18
3.68
0.77
-1.9
0.5
-0.05
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.076

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4170
  -OEChem-09031415243D

 40 42  0     1  0  0  0  0  0999 V2000
   -4.7772    1.7921    0.7310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.2855   -0.2154 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.7093   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.4202   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -2.2921   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.3733   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.2204    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -2.0739    1.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.8271   -0.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8286    1.4068    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.0683   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.5134   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.1162   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    2.2768   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.7441   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.9077    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -0.2233   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.3942    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.1002    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.3049   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -0.8646    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.1997    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   -0.7757   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -1.0554    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    2.3450    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    3.1943    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    3.3502   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    2.0890   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    1.7503   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.7855   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.9443    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.1002   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -1.0881    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.8427    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.8516    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -0.4391    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -0.9264   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239   -1.4224    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -3.0780    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -1.7945    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4170

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.1
11 0.09
12 0.54
13 0.12
15 -0.15
16 -0.15
17 -0.01
18 -0.14
19 0.18
2 1.45
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 -0.15
26 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.42
4 -0.65
40 0.42
5 -0.65
6 -0.48
7 -0.87
8 -0.98
9 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
6 10 11 15 16 17 19 rings
6 13 18 20 21 23 24 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000104A00000003

> <PUBCHEM_MMFF94_ENERGY>
88.4239

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410013247617981149
11045977 3 17489580143329797657
11545043 162 17989204832640298858
11552529 35 14763477496205960271
11796584 16 17603580833529783307
12236239 1 18113340782749628118
12403259 415 17561360682244535354
12553582 1 17821444638688379552
13009979 54 18337966644027401977
13140716 1 18412266150990855137
13583140 156 16558742395363443348
13675066 3 17632293479828813629
13760787 5 17458350723430199892
13782708 43 17703791367315710534
13862211 1 18413105069561793567
14178342 30 18199756855710548585
15183329 4 17895182278515375757
15196674 1 18341615931614713260
15537594 2 18040720212302790314
15788980 27 18342458162180242095
1601671 61 18337674105420217076
17138139 8 17460027590063417691
17349148 13 18409730677129301959
17804303 29 18272368659464607944
17844677 252 18060421321884512608
1813 80 18186805747202238164
18222031 100 18409442605040503270
18681886 176 18411421747783070068
18785283 64 17273677936383437856
18927931 339 18343867723408098463
193927 3 18410864282065048687
200 152 16660647298353956160
20028762 73 18059571463911286423
20626108 58 18261106400289254640
21033648 29 17203030907577237610
21267235 1 18341058484205228303
22182313 1 17845383158508460551
22950370 63 18186803548078696834
23402539 116 18335138661333544598
23557571 272 17846788381798111685
23559900 14 18188769573595528761
25147074 1 18337125534880620437
3004659 81 18334573581725106631
312423 11 18261967352643821293
335352 9 18413390926254257973
351380 3 18259704488577513899
4340502 62 13470413300786011589
465052 167 18261117404032494054
5104073 3 18341337768395444201
559249 180 18409728422830523705
59755656 215 18201720604952807799
7970288 3 18407758140501000626
8863177 126 17825399737081199643
9981440 41 17398676091491193688

> <PUBCHEM_SHAPE_MULTIPOLES>
467.08
12.33
2.25
1.45
0.47
0.53
-0.36
-5.8
-0.95
2.18
0.32
-1.31
-0.05
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.668

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4168
  -OEChem-09031415243D

 42 42  0     0  0  0  0  0  0999 V2000
    4.0987   -2.9554    0.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.3600   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    0.9768   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.1528    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.8834   -0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.3267    0.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1109    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.5316    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.6687    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.9343   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381   -1.6001   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.1058    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.0832   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.0168   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.1255   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.2694   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.0114    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2431    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.3836    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    3.0768    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4704    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.9100    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0003   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.5822   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -2.1416   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -2.0116    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    0.7171    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.2680    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.5531    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -2.6406   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -1.0240   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.2540    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    2.7428    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    2.4971   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    2.2260    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.1736   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.9047    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.5108    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -1.2286    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.5070    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    4.0179    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    3.3037    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4168

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
52
49
1
13
27
37
81
23
80
45
50
78
59
73
35
20
46
55
26
12
34
32
7
66
64
43
22
16
76
63
41
15
6
75
71
39
68
61
18
19
21
58
77
30
51
17
83
10
9
36
33
48
42
24
82
56
65
69
29
5
54
3
44
57
53
8
4
11
72
60
40
25
14
62
79
70
74
28
38
47
31
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.3
13 0.54
14 0.09
15 0.08
16 -0.15
17 -0.15
18 0.1
19 0.18
2 -0.36
20 0.28
29 0.37
3 -0.57
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.81
5 -0.73
6 -0.9
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 cation
1 6 donor
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000104800000002

> <PUBCHEM_MMFF94_ENERGY>
63.0344

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114471153248135321
10688039 33 18040714731962086916
12107183 9 18051697638032426643
12166972 35 18060139872667075865
12236239 1 18131070433185263906
12251169 10 18412261765691693078
12403260 363 18343021125398327869
12507557 5 18343585136087592577
12596602 18 17988923375081081258
12670546 56 18413106182437812243
13073987 5 18413388726745666627
13167823 11 18412544336307420927
13533116 47 18336265747369168923
13911852 28 18263074414555623954
13914758 101 18187639173317080701
14251739 40 18410579487279032899
14341114 176 18340212903464533755
14466204 15 18341332184842915969
14790565 3 17975704101853554516
14849402 71 18268711804345784232
15238133 3 18410586067174517076
15475509 84 17915175720477054320
15527383 91 18260828219705200556
15885798 251 18335139735529055616
1813 80 17168150009477490942
20645477 70 18113893875173428086
20715895 44 17913498939601771697
21065198 48 18412547604624097619
21267235 1 18409731747198741822
22224240 67 18336255847712002194
23402539 116 18273492386666267847
23557571 272 16056614161532324451
23559900 14 17969784266576048563
2838139 119 13038898933089784282
314173 85 17095244696385656735
345986 75 18191011310279513978
351380 180 18411702110547769865
4214541 1 18411420614122479467
5104073 3 18341899571745350875
67856867 119 18270678792034646457
9971528 1 17821730563440794957
9981440 41 17400919090605380713

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
13.31
2.77
0.95
12.89
0.83
0.07
-4.85
-3.42
-1.14
-0.47
0.21
0.17
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.604

> <PUBCHEM_SHAPE_VOLUME>
230.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4165
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.3474   -1.2588   -0.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.7518    0.1341 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -2.1590   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.7532    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.2003    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.0616    0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.9593   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.2165   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.1041    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    1.9091   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.1821   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.2075   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.7806    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.9911   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.0177    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    1.4031   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.2901   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.7599   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.0655   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.9337    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    1.6844    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.8477    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.1737   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -1.8637    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    3.0745   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    2.3489    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    1.9968   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    3.3180   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.3694   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.9146   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.2
10 0.14
11 -0.01
12 -0.14
13 -0.15
14 -0.15
15 -0.01
16 -0.14
17 0.14
2 1.45
24 0.15
25 0.15
29 0.42
3 -0.65
30 0.42
4 -0.65
5 -0.65
6 -0.65
7 -0.98
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000104500000001

> <PUBCHEM_MMFF94_ENERGY>
16.4087

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268729246127923220
10608611 8 18410289233199654857
10616163 171 18412545448192013894
10922523 26 18342740723377405837
10967382 1 18410008823311088376
11132069 177 18412258415495882688
11578080 2 17344610751237100281
12251169 10 18411979148179860961
12553582 1 18336547097274447482
13140716 1 18410012147647625729
13221675 6 18334294232303630723
13296908 3 18335705004511674283
14115302 16 17822020778211943278
14144814 61 18337670819495727651
15196674 1 18410572916411697045
15375462 189 18114743720251548018
15442244 35 18338794516105647776
15536298 74 18342457066895263088
16945 1 18337390418271669661
17804303 29 18411423873401601797
17834074 16 18410575101895890568
18186145 218 18341331076556749933
20442098 301 18343298193147794654
20510252 161 18058727983831234977
20645476 183 17678200233477343839
20645477 70 18342455992899991599
21267235 1 18410299120192959451
21501502 16 18339359772446067853
21501925 9 18411409635695720472
21634736 98 18408608088636982916
221490 88 18335991960103914570
2255824 54 18187368765864677140
2334 1 18337954626608284673
23366157 5 18040433330659046816
23402539 116 18126551341220382317
23463225 33 18410009918559501276
23557571 272 18270681949041109924
23559900 14 18270117903881649246
2748010 2 18410290358433379885
335352 9 18194117404557795285
34934 24 18336819814802305200
5104073 3 18410292527460417513
69090 78 18341887472843420389
7364860 26 18271525407255960336
74978 22 18410856559750624357
81228 2 18194975045281696912
8809292 202 18260833704494391211
9709674 26 18411982485316624470

> <PUBCHEM_SHAPE_MULTIPOLES>
329.09
6.62
2.47
0.92
1.02
0.27
-0.1
-1.06
0.08
-0.05
0
0.14
-0.41
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.246

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4122
  -OEChem-09031415243D

 32 34  0     0  0  0  0  0  0999 V2000
   -5.7414    0.0650   -0.5593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.8131   -1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.9240   -0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.2580    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.3856   -1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.5837    0.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.5205   -0.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -0.1492   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.7488    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.8144   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.1596   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.4021    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.0999   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -1.4252    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.8593   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.1997   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.2820    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    2.0680    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.5207    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.3355    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    0.8126   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.3182   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.8998   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.8796    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -1.9302    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    1.0418   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    1.5374    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    2.9881    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    1.9061    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    1.2966    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    1.3226   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -0.2394    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4122

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
24
32
6
33
31
14
22
28
9
29
16
18
23
5
10
21
13
15
36
34
2
25
27
11
26
19
30
20
7
12
3
4
35
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.09
11 -0.15
12 -0.15
13 0.25
14 -0.15
15 0.57
16 -0.05
17 -0.15
18 -0.15
19 -0.11
2 -0.57
20 0.78
21 0.28
22 0.15
23 0.27
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.57
7 -0.49
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 1 16 17 18 19 rings
5 5 6 8 9 13 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
0000101A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.6829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15068624911619509180
10087517 78 18412825767917974029
10411042 1 17840861100130653335
106641 1 17167869686058501937
10730089 173 18272934908084859361
10906281 52 18041575701770270510
11045977 3 13118008824651407237
11089746 13 18411135857268872612
11315181 36 18261110832674093406
11524674 6 14707211028158474169
117890 112 18412545418717865504
12091667 2 18271807959826103950
12236239 1 18335135376089868419
12616971 3 15430322481512343198
12670543 26 15195290793694917289
13533116 47 18335977572406942314
13540713 5 16445340011615545438
13631057 29 18115306813047400035
13668630 136 12535627180346571380
13914758 101 18060143094604515474
14251752 14 17775567511977451742
14251764 18 18040434416942504666
14341114 176 12901555645392118767
14739800 52 18129079191472417416
15048467 5 18410292506117331944
15183329 4 17203613648913973314
15209294 21 18334574625054149121
15475509 8 18188788149761445396
15716309 27 12179846108645895136
167882 2 17773886294058542823
17980427 23 18334580186836513740
18222031 100 11599719545841756502
18769570 83 18342458114556248865
19489759 90 18060701710086706415
19784866 240 11023818479770075873
20281389 69 18335419054158299364
20645477 56 18060138730828026383
21150785 3 15123505917543692444
21236236 1 17604153739328153763
21623969 137 15213016034095777008
21756936 100 18407762538958162899
21792961 116 16774086167190170814
22182313 1 16516514491626427015
22224240 67 16950003634452174529
23198884 109 17846782884240024557
23402539 116 18412541037323631758
23536379 177 18201720643786620750
23559900 14 14045443588467382050
26918003 58 14634871938159166981
270888 7 18126289641286686409
2838139 119 18201718457432502393
3009799 131 15554446284309298210
351380 3 10519981556812811045
4073 2 18409172142851199406
4340502 62 13623525745425664528
441001 317 18202846552378298025
474 4 18113341920810531477
5104073 3 17024031647948700496
5283173 99 17346604019267312368
5718773 13 12541566777516848337
59755656 520 18040433304372304763
6328613 192 18261681471247410684
636775 72 18338796823237224792
7226269 152 18409449171877245913
7808743 9 17986675875184072849

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
16.44
1.54
1.14
17.51
0.1
0.09
9.18
-0.04
-1.91
0.32
-0.2
-0.22
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.851

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4114
  -OEChem-09031415243D

 24 26  0     0  0  0  0  0  0999 V2000
    2.9262   -0.6841    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.9016    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -2.2724    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.8986    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.2076   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.1757    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.2100   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -0.1768    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.9183    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.9204   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    1.5473   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.8883   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.3666    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.1929   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -0.2725    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -3.0330   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    3.0009   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    2.5320   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    2.9666   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.1183    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.6956   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.6084   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -4.0466   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.0942   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
3 -0.36
4 -0.57
6 0.14
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 11 13 rings
6 2 7 8 12 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000101200000001

> <PUBCHEM_MMFF94_ENERGY>
49.7203

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15960049171050836105
10608611 8 18336261232815228365
108231 29 18272088356750459113
10967382 1 18410292544555590874
10980938 120 18410856533875312603
11132069 177 18408879633485885272
11471102 20 18409724071717527077
11578080 2 16591111867683411686
11680986 33 18051693248190649711
11806522 49 18338513166120611199
12032990 46 18410296904058341500
13140716 1 18193842780264833931
13380535 21 18267311919589035609
13380535 76 18407758135946797355
14178342 30 18267860584339085456
14251717 144 18411133666925040583
14325111 11 18409166614674102672
15042514 8 18192992849287270818
15196674 1 18409166605973209920
15219456 202 18338799996641965079
15309172 13 18339931505544039833
15442244 35 17908424649845684161
15536298 74 18271244906930455046
16945 1 18194684756921357320
17990270 104 18194399991909897283
18186145 218 18272095989207881208
193761 8 17906170655277434152
19591789 44 18411983567891359470
200 152 18201146729150906061
20201158 50 18408321060388689225
20510252 161 18271809046516490928
20645476 183 17677911208491283542
20645477 70 18338509738789547679
21267235 1 18409175419251226722
21501502 16 18265330608178037337
21524375 3 18408884070492927202
221490 88 18337963268151380842
2334 1 18409728508229002016
23402539 116 18342165717851776380
23419403 2 16028653387153444016
23463225 33 18334009463213708424
23559900 14 18195519286636989114
2748010 2 18409166632038445348
2871803 45 18408315597390774943
335352 9 18049440344581055716
43471831 8 18336261267238140458
5104073 3 18409165497987810001
528886 8 18410568521995333320
54173680 148 18047755094019677010
69090 78 18269833271534198674
7364860 26 18197778795537260038
81228 2 17548399862335691842
8809292 202 18114186392758704099
9709674 26 18337113376060047523

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.8
2.57
0.64
1.83
1.48
-0.03
-0.74
0.17
-0.62
-0.39
-0.05
0.07
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.462

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4112
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
    6.6948   -0.3640   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.2752    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1271   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -4.4354    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -3.2077    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    3.0043    0.4138 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7291    0.6932   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.7691    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.5736   -2.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -2.4846   -1.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.5150    1.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.5693    2.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -4.4229   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    0.2330   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888   -0.9118    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.6776    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -2.2029    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.8117   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.0337    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.6911    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.1543   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    2.8791    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.1094   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.8323   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.5571    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.3764   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    3.5500    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -3.2966    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.7122   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5165    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.2067   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.2314    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.0753   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    1.0833   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.5609    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -1.1542    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -2.5956   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.9915    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.1981   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    3.4144   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.1795   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.9851   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2833    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4582   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.7170    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    3.7304    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    4.5128    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    2.8552    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    1.1749   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.5696   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -5.1528    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.1083    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.1910    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.9084    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -4.8869   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 33  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4112

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
50
199
227
178
114
97
73
205
127
112
105
111
196
134
125
257
182
241
138
187
141
101
229
216
210
108
40
198
133
107
71
157
154
66
211
80
18
217
191
240
223
209
248
113
224
58
77
197
259
67
171
137
91
21
16
163
104
228
46
35
262
32
31
117
39
147
84
266
151
261
181
180
76
185
256
238
27
242
186
192
145
245
19
118
162
123
250
89
8
65
255
155
131
161
219
9
12
208
251
52
55
221
25
79
70
128
190
244
160
213
44
169
42
150
115
53
139
6
247
167
74
260
2
62
124
249
132
63
20
177
72
3
60
152
26
126
130
265
78
10
109
14
215
214
92
7
61
232
246
183
174
184
17
237
148
99
64
166
230
82
43
212
193
11
81
116
202
119
34
30
165
189
93
37
207
36
15
59
239
135
254
158
4
102
90
142
106
168
200
188
86
153
110
195
164
218
252
24
56
95
144
222
51
29
140
236
156
23
234
48
94
85
146
235
88
179
263
220
100
203
98
28
22
149
57
225
129
75
41
258
231
233
172
201
175
5
159
143
264
33
136
96
121
243
87
206
173
13
83
120
54
170
122
49
38
47
253
226
103
69
68
204
194
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.65
10 -0.62
11 -0.62
12 -0.9
13 -0.9
14 0.36
16 0.1
17 0.06
18 0.51
19 0.09
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
26 0.17
27 0.37
28 0.66
29 0.16
3 -0.57
30 0.31
31 0.62
32 0.41
33 0.72
39 0.37
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.5
51 0.5
52 0.4
53 0.4
54 0.4
55 0.4
6 -0.84
7 -0.73
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 acceptor
3 1 3 23 anion
3 4 5 28 anion
4 10 11 13 33 cation
6 10 11 30 31 32 33 rings
6 16 19 21 22 24 25 rings
6 8 9 26 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
0000101000000001

> <PUBCHEM_MMFF94_ENERGY>
110.3459

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17129022659874941968
10169797 241 18201998855083948306
10622 236 18189330187287422298
10928967 22 18271240637675109975
117089 54 18194411219324239399
11796584 16 18271530771786378700
12422481 6 16845307037369585493
12633257 1 14978844375753649257
13103583 49 17702683166974245793
14480069 147 18186807937108239819
14950920 106 16845015744382336225
15250474 111 18264488378403474498
15320291 9 18048589326808630931
15669420 48 16517107308961584244
15728490 83 18337673023151996187
17909252 39 18411412934399506978
18393751 57 10519705644425683565
20775530 9 18342457079648192605
21599406 157 17530966865243796390
25222932 49 18342165679814151748
2748736 6 9079122124424464982
2838139 119 11242244207879267612
3383291 50 17488449803308148581
3737641 26 18200030780119188465
437795 163 18408600332928574154
439807 62 18260267425856977691
463206 1 18050845520894988608
474113 269 17630325466977261007
484985 159 18412829071591414817
50009960 94 18119778410593626690
5104073 3 17917424298780723128
6201320 221 16690464194269885679
6201460 15 18116703024383108290
6431902 208 18410284813841493338
7970288 3 18266174131518692355

> <PUBCHEM_SHAPE_MULTIPOLES>
609.93
16.75
5.53
2.21
10.56
3.64
0.55
17.57
1.4
-1.98
-2.8
1.02
0.21
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.094

> <PUBCHEM_SHAPE_VOLUME>
331.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4107
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
    0.8874   -0.1709   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -0.9312   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.3665    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.9851   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    1.4180    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.7256    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.2816   -0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2561    0.6260   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.5128    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.2598   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.6447   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.6358   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.1848    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.0956    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.1854    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.2176    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -2.6604    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.0736    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.1699    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.3380   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2415   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    1.0402    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3797   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -1.4213   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8881    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    3.1625    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    1.5434    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -2.2588    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -2.5815    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -3.7179    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.7088    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -0.4685    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4107

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
365
50
302
193
204
366
347
24
85
230
152
146
119
110
343
160
352
326
138
278
94
18
308
151
295
314
186
236
271
280
276
319
289
196
261
182
379
386
300
87
296
303
70
199
137
171
212
69
17
238
161
29
4
340
369
159
114
208
363
11
272
6
55
245
37
232
297
265
140
292
279
353
249
154
227
240
26
205
385
370
214
364
116
21
99
157
202
274
336
118
316
156
144
128
282
242
324
121
291
34
269
25
3
93
284
219
31
131
124
97
266
139
108
327
362
391
371
264
79
389
275
332
184
53
283
117
47
375
49
226
358
48
367
361
209
195
317
323
98
224
181
377
189
57
129
342
122
134
306
88
258
175
211
281
147
359
46
28
60
126
337
311
10
73
206
80
150
67
200
194
267
287
148
263
190
268
61
339
257
355
65
51
183
349
338
259
20
62
185
390
16
166
262
132
191
125
30
376
92
304
120
213
329
241
153
155
105
123
163
89
243
368
255
109
43
100
334
346
233
360
357
12
38
207
23
218
231
178
39
2
106
33
273
32
384
239
40
143
177
101
162
102
74
246
142
313
305
290
373
111
380
149
250
234
82
7
383
83
112
221
91
167
220
158
285
372
298
95
103
165
253
378
35
354
174
90
387
173
56
5
247
254
41
318
312
192
8
168
341
66
176
42
54
335
180
322
237
141
14
248
58
348
286
96
244
75
217
225
256
307
198
294
344
68
113
71
9
52
188
130
84
210
351
115
86
44
77
13
27
270
229
251
172
310
104
215
135
36
72
277
260
81
293
331
76
63
127
164
223
228
197
170
309
15
388
382
299
133
330
288
315
325
252
78
59
169
201
107
301
321
136
374
333
187
381
64
222
356
145
235
328
19
350
22
345
320
203
179
45
216

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.78
17 0.28
2 -0.68
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.43
31 0.37
32 0.37
4 -0.36
5 -0.57
6 -0.8
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000100B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.292

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18342740736552672280
10912923 1 18060418015371461587
11089746 13 17561073735363854072
114674 6 17822856364363845962
12107183 9 17763467218978462905
12236239 1 18060700597705877589
12251169 10 18342455945776650972
12507560 40 18261951856243601037
12596602 18 18273501178206068139
12670546 56 18409448051533872561
12892183 10 18408047303753156549
13167823 11 18413107269159931951
13533116 47 18334861572025150931
13675066 3 18040718056730419237
13785724 45 17551803520839031055
14252887 29 17749107768580685424
17834072 33 18341330071929742659
1813 80 16515689926988451767
18222031 100 15574716923987404079
19050596 39 18341887537009382612
20432913 95 17968101906474679131
20645477 70 18412829057809655798
21065199 12 18334295336342529133
212847 35 17704072893135442761
22224240 67 18262793086213722480
23048698 100 18201725041447841168
23402539 116 17418087720286968181
23557571 272 16226038955664138822
239999 70 18342184353825903414
33824 294 18333448738227536850
3421961 26 18263923233585193186
42 15 18260831483964734941
42630746 31 18408322189807111938
4340502 62 18335424599108629019
474 4 18336827610384647464
5104073 3 18340480183421500266
5374978 207 18412826888814299929
633830 44 18270679913142540996
8272917 22 18411984654781368262
9999458 23 18334577971429707156

> <PUBCHEM_SHAPE_MULTIPOLES>
315.52
12.24
2.03
0.9
17.54
0.82
-0.14
-1.83
3.57
-2.51
0.47
0.15
0.19
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.835

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4100
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.7934    0.6293   -0.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.9296   -0.0311 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    1.9394   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.3921   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.3624    1.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.6285   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.3405   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    0.8052    1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.5434    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -0.0519   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.5752    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -3.0240    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.6935    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.1962   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -3.3130    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -3.2127   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -3.6677   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.5240    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -0.0578    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    0.6828   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    2.2662   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    1.0293   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.41
10 0.61
11 0.64
12 0.37
13 0.72
14 0.06
18 0.42
19 0.42
2 -0.28
3 -0.65
4 -0.65
5 -0.57
6 -0.38
7 -0.49
8 -0.98
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 2 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000100400000001

> <PUBCHEM_MMFF94_ENERGY>
28.1822

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409446947094118850
11132069 177 18334851740407010805
11543360 7 15697709415098034036
12932764 1 18267311932595094535
13380535 21 18339936955852620750
13380535 76 18335415781240213067
13705890 14 14979958081767855276
14325111 11 18410570669479013645
14648413 74 17830452782867288085
15309172 13 18408891758283835993
15775835 57 18343023272481205101
16945 1 18187369843410669565
1741750 31 18268715081436543896
18186145 218 18131073722972067448
19107657 9 18340217335723434216
201361 129 18129112116876207297
20510252 161 18126566962090401426
20645476 183 18114751550499356230
20645477 56 18266745856217003788
20671657 1 18271525291144091870
21028194 46 18410009922970311738
21499 59 18408881854031261831
21524375 3 18411978078923103094
23557571 272 17695909217437244604
25 1 18202010906202887984
2748010 2 18410304626531170918
305870 269 18335693906342633106
3071541 236 18190450761060303834
458136 41 18266200373273018202
633830 44 17989496211790845388
7364860 26 18125435315675818854
81228 2 17907015436711217242
81539 233 18259979345231329815

> <PUBCHEM_SHAPE_MULTIPOLES>
258.28
6.07
2.27
0.98
0.43
1.81
0.13
-3.41
-0.05
-0.41
-0.13
0
-0.4
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.221

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4098
  -OEChem-09031415243D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.4760   -0.6067    1.1398 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5294    0.3880 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8543   -1.3467    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.5867    1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.2398   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.6213    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.2784    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    0.8457    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.2441    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -0.7786    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.3161   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.3892   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.6735   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.4754   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.7516   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.9030   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.9074    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    3.5324   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -2.2970    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.2475   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.4426    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.6856    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -0.8864    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -2.3313    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -1.3579    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8218    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.2646    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.7092   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.3031   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.9714   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.8058   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.1094   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -1.7395   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.2039   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -0.6446   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    3.4713    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    4.5960   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4098

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
77
52
126
155
44
76
135
119
139
101
81
161
125
8
145
111
157
149
150
85
94
159
137
147
169
61
73
75
16
45
164
168
96
98
132
60
136
160
127
142
29
120
128
99
100
122
114
66
162
39
107
87
68
15
93
47
143
42
129
21
113
54
78
83
57
50
131
165
124
167
130
141
134
82
116
63
71
67
43
110
65
140
166
95
92
115
22
109
49
80
97
72
27
30
10
144
106
103
108
112
64
41
32
19
146
153
79
121
48
148
28
152
33
55
163
40
59
156
105
24
58
158
5
91
89
25
74
56
38
86
118
11
102
117
151
123
154
62
138
12
84
36
2
18
31
9
133
14
7
70
90
46
3
23
69
20
104
53
17
51
88
6
37
4
34
1
26
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.27
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 0.16
18 -0.15
2 -0.84
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.37
6 0.27
7 0.55
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 4 acceptor
5 1 9 13 14 16 rings
6 4 8 12 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000010020000000D

> <PUBCHEM_MMFF94_ENERGY>
52.9663

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18265612091850158091
10989021 7 18336273409321578696
11265709 11 18409733967089970924
12553582 1 18337406988429785290
12788726 201 18261668165253585338
13004483 165 18338503154204093826
13009979 54 17916880126566224603
13132413 78 18410294700972331157
13134695 92 18269267027399137117
13149001 5 17970067953118701307
13294875 104 17695910316390223017
13681431 1 18265335186507816228
14170010 4 18267011942204287827
14181834 199 18192991753848479708
14251757 17 17023170669776390068
14508225 48 18408318861534486004
15309172 13 10159701287119861451
15490181 7 17397551900669325426
15848700 24 18410846685689623030
15849732 13 18130794434771838579
17357779 13 18341315734838265989
17980427 23 16916788522032778833
1813 80 18340779190402049710
18410436 195 18410570729619150772
18769570 83 18114733825042692501
18785283 64 17608101084618441061
20600515 1 18410578426522461306
20671657 1 18123188171933366295
20671657 53 18334857242202023247
21029758 11 18335978744067545043
21041028 32 18336278898495576529
21339142 126 18341048506400347602
21524375 3 17325776876998725096
22112679 90 18196400098013335016
22224240 67 9295283967747163079
22620623 9 18127985104688899038
23175994 123 18260271858442822155
23402539 116 18410006607319350034
23419403 2 18056731373678467952
23557571 272 18412544272098767142
23558518 356 17754460053952130402
312423 11 18055359295659092391
314173 85 18412830179065171202
532947 4 17908145726544303484
621550 34 18060127748728805226
68521 5 18336826394592034244
6992083 37 18130796667854321059
7164475 11 18190735328730075946
7364860 26 18123466348063970209
7471813 234 18200866400698276829
7495541 125 17749962188237916731
81228 2 18264217919627540130

> <PUBCHEM_SHAPE_MULTIPOLES>
359.34
7.59
3.37
1.3
3.64
4.4
-0.16
-7.04
-0.41
0.1
-0.5
-0.2
-0.05
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.739

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4097
  -OEChem-09031415243D

 51 53  0     0  0  0  0  0  0999 V2000
   -1.1388   -0.1020   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    0.0581    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.0071    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -0.1421    0.2722 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.1719   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.1310    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1716   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.3528    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.1103    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    2.3421    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -1.4565   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.0464   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.0481    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.2301   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -1.2686   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.2109    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.1487    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.4584   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.5462   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    2.3991    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -2.2852    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    3.6436   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -3.6801   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    3.6139   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -3.5495    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.1188   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.6188   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.1108    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    1.1209    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.0874   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    0.6660   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947   -1.4657    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.2492    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -1.1697    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.8054    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.9781    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    3.2370    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    2.4303   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    2.4387   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9302   -1.4805   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.5291   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -2.3601   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.0884   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    2.4985   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -2.6648   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    2.3838    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.1914    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    4.5895   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -4.6647   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    4.5365    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -4.4322    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4097

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
157
114
130
152
117
128
108
101
127
29
125
39
58
115
17
45
172
81
139
180
57
96
89
169
44
54
65
20
126
97
129
49
56
87
113
161
105
77
124
175
53
75
64
122
93
138
27
171
68
146
155
28
112
10
59
123
86
11
70
21
100
67
99
156
63
12
116
73
60
95
174
110
32
80
159
133
179
148
142
140
143
178
170
6
18
25
7
135
109
31
162
158
104
37
79
168
24
42
61
14
55
52
165
147
167
47
160
111
71
176
85
76
66
40
153
33
72
83
98
94
36
38
41
51
166
22
78
62
119
84
163
15
82
102
164
118
141
2
149
173
90
46
30
48
13
8
88
120
151
177
92
134
132
35
4
74
144
16
150
103
106
121
5
137
107
91
43
69
19
23
145
154
9
136
3
50
34
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
12 0.35
13 0.66
14 -0.14
15 -0.14
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -1.01
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
6 0.5
7 0.5
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings
6 2 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000100100000001

> <PUBCHEM_MMFF94_ENERGY>
83.3055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122060906417496678
10595046 47 18343017831205891213
10693767 8 18130235874312320758
10912923 1 17989210356733112779
11405975 8 18339932502656967113
12107183 9 17981894047369136217
12616971 3 18342748382174480929
12730499 353 18264218065482354715
12788726 201 17324090239089310474
13140716 1 18193546986626553666
13533116 47 18342172293879378831
13785724 45 17911248217107348814
13911852 28 18120650228181931266
13955234 65 18410577313920086482
14790565 3 18119820355044298668
15042514 8 17472982801034796906
15250474 111 18201710787180074919
15420108 30 18268976756956807530
15927050 60 18124598832931345902
17492 89 18410860936765683635
17818456 19 17629772175545133201
17844677 252 18411989031511330881
18785283 64 18335421296394562798
19377110 9 18059303157968079099
20157964 124 18409726305300779805
20645477 70 18335415768323500194
21033648 144 17897715694391170741
21033648 29 17022893554761339653
21049683 271 18261687995544638158
21065198 57 18409172086931546563
21197605 99 17974578188592194851
21709351 56 18340484470194396279
23559900 14 18408605859459396059
3421961 26 18337391543864181690
4015057 19 18408601466335365931
474 4 18338236088758161264
5104073 3 18410582764766309449
513532 50 18131360704655787604
6025842 7 18411135874269309510
6443956 14 18264212413669383478
67856867 119 18342736317184188673
8272917 22 18411985775609518492
9709674 26 18335709329923822443
9841814 1 18040992895887751402
9981440 41 18121782999872593176

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
12.85
4.48
1.05
23.04
0.43
-0.07
-1.09
-0.05
-7.23
0.65
1
-0.11
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.152

> <PUBCHEM_SHAPE_VOLUME>
275.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4091
  -OEChem-09031415243D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.5155   -0.3600   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.2154   -0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.8744   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -0.4475   -0.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -0.0296    1.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.7839   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    0.0051    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.5926   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.0664    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.9541   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.3145   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -2.2289    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.8696    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.6744   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.5078    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    2.0901    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.6688    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.5194   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.2314    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.2678    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4091

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
8
5
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.79
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.66
20 0.4
3 -0.85
4 -0.85
5 -0.85
6 0.37
7 0.37
8 0.71
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
1 5 donor
4 1 2 3 8 cation
4 2 4 5 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000FFB00000002

> <PUBCHEM_MMFF94_ENERGY>
28.5816

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.471

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12612752440751402267
15310529 11 16009022882628712775
16714656 1 18409735040652414463
18185500 45 18115019822229640547
20653091 64 17901385920091554195
21040471 1 17905034868239883692
23552333 60 17240477005291678128
29004967 10 15936407861870315125
5084963 1 17989202616447671189

> <PUBCHEM_SHAPE_MULTIPOLES>
160.31
3.51
1.4
0.91
0.54
0.02
0.25
-0.67
0.48
-0.66
-0.21
0.26
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.756

> <PUBCHEM_SHAPE_VOLUME>
97.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4086
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.8128    0.5571   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -2.7018   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.8129    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.6119   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.8497   -0.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    0.1605    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -0.0481    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.3906   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.5613    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    0.4828    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.3279    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.9570   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.3804   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.9047    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.4495    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.9380   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.3570    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.9155    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    0.1889    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    1.6227    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.0389    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -1.8431   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -2.0051    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    1.5668    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    0.0221    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.2710   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.3840    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.6867   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.8196   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.7863    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -3.2019   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    1.3463    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
24
23
12
7
18
25
17
27
8
26
9
16
21
3
5
10
4
6
11
20
15
14
19
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
2 -0.53
20 0.36
27 0.15
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.42
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000FF600000001

> <PUBCHEM_MMFF94_ENERGY>
25.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13110695891432594187
11543360 7 7997675477372712545
12251169 10 18343301461602082687
12507560 40 18410009893217192941
13296908 3 18040433257216789415
13533116 47 18343023247096517019
13583140 156 18059008510120852129
13675066 3 18113627785444343841
14115302 16 13695591065534926689
14252887 29 18186526496628215897
14289901 80 18343582958254031721
15219456 202 18262227841993546956
15375358 24 18186519929913292667
15501101 241 18334016094363664732
16945 1 18269535188478052268
1813 80 16877668954809781421
19141452 34 18260551126328458603
20279233 1 18259989279838520219
20645477 70 18342173324260209991
20871998 22 18040436555509203125
21065199 12 18410859854444221313
21501925 9 17967814985268563805
21673915 165 18267020733797257515
22485316 2 18410012143895717267
22854114 59 18412263968983555081
23048698 100 17918278640536301929
23402539 116 17095793408416937853
23557571 272 17458623371948664740
23559900 14 18410013221415569913
26918003 58 18411135827425368569
31174 14 18410288073863894444
33824 294 18408322185448971226
4047638 21 11383827160430222868
42 15 18335707126573580689
449060 50 18410574019711961397
5104073 3 18410862044967389155
581208 293 18261114101165265482
81228 2 17096371627074497205
8272917 22 18059300868106873359
9709674 26 18262245511969323587

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.09
1.83
0.97
9.46
0.97
-0.37
0.01
2.88
-1.72
0.11
0.15
-0.2
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.379

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4078
  -OEChem-09031415243D

 52 55  0     1  0  0  0  0  0999 V2000
   -3.7885    1.5288    0.3425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -4.4356    0.1586 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1906   -4.4215    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.6396   -0.8963 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7851    0.7363    0.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -0.2192    0.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4853    1.0568    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0650   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    0.8759    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.8714   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    0.3789    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.4316    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.8455   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -0.3412    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    2.0713    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.1088    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    2.5426   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -1.6857    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    2.9755   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932   -1.1808    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.7472    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    3.8652   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -2.4946    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    4.2875   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    4.7337   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -4.5580   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -1.0199    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    1.3352    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    1.9014    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.8389   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -0.8100   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.1542    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    1.8233    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -1.1511   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -1.7026    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    1.1681   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    0.1596    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -0.3740    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.2901    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -2.6663   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -2.1942   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.6464   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.9389    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    2.7112   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -1.0025    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    4.2334   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -3.3053    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    4.9580   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    5.7528   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -4.4594   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -5.5386   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -3.7791   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4078

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
77
76
58
112
40
12
119
87
122
65
118
33
91
103
37
68
104
74
32
101
125
36
66
92
34
83
102
116
35
4
110
100
99
128
117
60
11
81
80
31
26
75
123
64
7
19
52
107
97
82
113
94
67
98
86
28
39
69
45
24
49
108
89
10
44
9
90
3
73
43
50
53
79
6
95
17
41
5
25
38
13
114
21
42
51
106
15
63
8
71
109
22
48
61
78
30
93
70
88
62
2
59
72
46
16
20
47
18
120
105
85
14
84
56
115
27
29
126
54
57
96
121
124
55
23
127

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 0.27
12 0.37
13 0.27
14 0.1
15 0.1
16 0.1
17 0.1
18 -0.15
19 -0.15
2 0.24
20 -0.15
21 0.06
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.5
4 -0.81
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 5 cation
6 1 5 14 15 16 17 rings
6 14 16 18 20 21 23 rings
6 15 17 19 22 24 25 rings
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FEE00000001

> <PUBCHEM_MMFF94_ENERGY>
76.1827

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18122064200219400504
10319926 262 18267003000615056906
10411042 1 18264490774789776827
1100329 8 18120372318507630843
11014199 57 18050850223351628931
11056379 131 18409737244582768500
11069576 57 16758018204999663103
11833330 49 18335136531061797673
12173636 292 18192428576114416996
12553582 1 18194137427732271727
12788726 201 18260266369558657040
13140716 1 17979358891187963843
138480 1 16392114388838946321
14251757 5 18264225710751014750
14508225 48 18267292304816273517
14725015 67 18267875994582217982
14790565 3 17907583523693886305
14844126 61 18334849541520750098
14910302 57 18341052909263669236
15042514 8 18408047325122589241
15230672 131 17975419010941609246
15927050 60 17980758243494873861
15961568 22 18191302891837562980
20600515 1 18270697479125894165
20693207 138 17987537922100561646
20775438 99 17046221008225953039
21033648 29 18197208162241528184
21796203 349 17540291990451382370
23366157 5 17323230888957452681
23557571 272 18413390921611299608
23559900 14 17764299944401998787
283562 15 18340765928176276185
3298306 158 17691972561618982286
3882209 13 17477734228496524254
4280585 95 18193825175198986786
4409770 3 18261940882728753693
5265222 85 17976849522470543390
532947 4 16969982567623890718
7399639 24 18127958905932245216
9709674 26 18272093794658921598
9981440 41 18046908182298134865

> <PUBCHEM_SHAPE_MULTIPOLES>
526.94
9.03
6.92
1.08
14.68
0.57
0.2
1.13
-0.83
-7.49
2.21
0.65
0.44
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.26

> <PUBCHEM_SHAPE_VOLUME>
301.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4075
  -OEChem-09031415243D

 18 18  0     0  0  0  0  0  0999 V2000
    1.3114   -2.0941   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.9352   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.1158    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.4185    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.1530    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5319    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.0297    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.2214   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.8423   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.7190   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.6926    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    2.1035    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -1.2424   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -2.7873   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.0585    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    2.4153    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -3.0008   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2909   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4075

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.45
18 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.09
6 0.1
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00000FEB00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8207

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8118004809971869083
13380535 76 18410849945749109699
14325111 11 18411136973928649536
16945 1 18339364174898153647
18185500 45 17184750740939433094
193761 8 18411421700306600439
21040471 1 18412826901704112641
23235685 24 18411693262234788009
23463225 33 18334850577030068858
23552423 10 18408324397330657238
23559900 14 18201730561657554172
241688 4 17402335871345355914
2748010 2 18339365154203548711
369184 2 17917146237943445472
5084963 1 18130231582864043874

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.56
2.03
0.62
0.07
0.42
0
-1.3
-0.22
0.01
0.17
0.06
-0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.527

> <PUBCHEM_SHAPE_VOLUME>
113.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4065
  -OEChem-09031415243D

 38 38  0     0  0  0  0  0  0999 V2000
    0.4253    0.2470    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3042    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.5786   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.1578    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.8722    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.0503   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.0345    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.3429    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079    0.4267   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.5159    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.0836    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.3109    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.0676   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    0.2693   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -1.7936   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -1.1251   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.5132    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    1.5126   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    1.1662   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.4550   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -0.4904   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9253   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.4595    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -1.9082    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -1.4377    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -1.0126   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -0.9495    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    1.1104    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.0390   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -1.1931   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -1.1195    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    0.0546   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    2.0802    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.7895   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.8795   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -1.6905   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4065

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
68
48
53
41
11
61
64
33
58
50
42
9
56
27
45
60
69
39
57
15
63
47
51
46
18
59
30
14
65
62
13
40
67
8
29
16
49
32
52
35
12
25
6
36
21
3
55
66
44
17
20
2
26
5
24
1
38
22
54
43
31
37
34
70
23
10
19
28
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
20 0.36
3 -0.9
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.27
5 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
3 4 6 7 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FE100000004

> <PUBCHEM_MMFF94_ENERGY>
34.9992

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17551522037208316155
12236239 1 17989488524173477251
12592029 89 18130793330638553367
12815109 37 18342174466510143538
12916748 109 14995998835425277228
13533116 47 14333140628079654420
14115302 16 17604160293099613110
14251764 18 18273218608344836921
14252887 29 18060146405939989182
14386348 63 18113622287390456202
14573314 32 17749384828768781655
15242433 33 18413670227428689054
17834072 33 18342737437832912879
17834072 8 18186798080880682663
17834076 25 15985105210663873839
19141452 34 18411698820276007559
200 152 18202562873634919657
20279233 1 18187090554894235042
20645477 70 18411982417114320390
21267235 1 18341336600464766006
21279426 13 18117272550156993845
21285901 2 17895194346603389774
221357 26 18334008380982469053
2215653 11 18333448742501333487
22224240 67 17346588682756827278
22854114 59 10519984868089840146
23402539 116 17561078103899410621
23536379 177 18343584028017308401
23557571 272 16805318869193446700
23559900 14 18336543936110368433
26918003 58 18333169475127120802
2871803 45 18187647964608895770
300161 21 17917704729984570508
3004659 81 18113338583689650634
33824 294 18408602535819509426
3545911 37 18410856576819665252
4214541 1 18410855417321361861
42788 4 18410292510691776621
465052 167 18342744022049738255
59755656 215 17822004282076125879

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
14.34
1.56
0.79
13.52
0.18
-0.01
-2.65
0.02
-1.51
0
0.37
-0.21
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.573

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4060
  -OEChem-09031415243D

 30 31  0     1  0  0  0  0  0999 V2000
    0.9049    0.1455   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.8952    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    0.2277    1.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.5168   -0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.6562    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3596    2.1846   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.0727   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0422    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.4479    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    2.8626    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.1045    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.6251   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -1.1637   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -1.6672    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.0624   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.0836    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    2.5450   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.5144   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.3996    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    2.6151    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    2.6080    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    3.9499    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -1.5990    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.5061   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.6400   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.1897   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.1839   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.5619    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.5139   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.5228    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4060

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 -0.15
12 -0.15
13 0.3
14 -0.15
15 -0.15
16 -0.15
19 0.37
2 -0.57
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.42
5 0.5
7 0.57
8 -0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
5 3 4 5 7 9 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000FDC00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3611

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335421270587816353
10465860 250 18335966619506737608
10465860 71 18040445373166914582
11471102 22 17561073722320248432
11578080 2 17315321857180382676
12251169 10 13901917673777258023
12326174 3 17913501404200433209
12725867 57 18202290229142728368
13296908 3 18273214187990208503
14115302 16 17967530168949643775
14128692 85 17748826323499947218
16945 1 17968651623217207813
20233049 118 18041823022898277565
20361792 2 18131361816508867909
20645476 183 17167870785211901059
20645477 70 18123185968810868063
20711985 344 18126576621408572424
21524375 3 17045980283229169337
232386 152 18187070780506270554
23419403 2 17829002733184017748
23559900 14 18337387137612825398
25 1 13695589940305976222
2748010 2 17826226578346051643
3082319 5 16588026813827627879
31174 14 18051983811903701947
3286 77 18263633117397604727
528886 8 16008750229425007830
68419 9 17900289444953305220
7364860 26 18125724740552462001
74978 22 18337959008055039107
77492 1 17531531966606372416
81228 2 18127132974371673369

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.21
2.02
1.53
1.22
1.73
0.23
-3.21
0.28
0.19
-0.61
-0.92
-0.18
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.396

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4059
  -OEChem-09031415243D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.4414   -0.0462    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    0.3971   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.3924    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.6421   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2184   -1.1295   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1205    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.0706    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.0375    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -1.3720    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.9431   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    2.3859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.4663   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3089   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -1.4473   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.5293   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.9212    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.7839    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.8302    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -2.2979    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.8350   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.1915    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.4893   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    2.5321    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -2.4405   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.3825   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.1028   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.0617   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
87
11
84
1
85
91
76
51
31
82
38
93
40
34
95
54
53
89
45
86
15
79
69
71
94
27
83
16
97
78
57
12
65
44
47
67
13
92
61
30
29
18
2
66
10
81
98
77
52
6
43
96
25
28
88
55
22
3
90
26
68
59
19
64
60
49
4
14
42
70
62
23
80
73
74
36
50
24
72
33
48
8
32
63
20
7
56
46
21
39
37
75
9
41
58
35
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 -0.15
13 -0.15
19 0.15
2 -0.68
20 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.68
4 0.28
5 0.28
6 0.08
7 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FDB00000005

> <PUBCHEM_MMFF94_ENERGY>
38.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408599249747190650
10980938 120 18410007762812868894
11031198 65 18260274083114302430
11471102 20 18410009944281617903
12932764 1 17749659762136104555
14144814 61 18342458144668057099
15442244 35 18269841904270829328
15775835 57 18410578430511265439
16945 1 18411414033947725938
17844478 74 17821730524649068757
18186145 218 18409727365561895086
20339313 130 18341619195958319042
20606313 2 18410856572841241554
20645477 70 18411699846441161199
20871998 22 18127415553724600094
23402655 69 18413387622754299189
25 1 18334858337698433898
74978 22 18200591518127197623
84936 182 17700412760877295224
9939556 21 18129941307562725295

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.94
1.72
0.81
5.44
0.67
0.13
-0.19
-0.14
-1.22
-0.04
0.5
0.04
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.621

> <PUBCHEM_SHAPE_VOLUME>
146.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4057
  -OEChem-09031415243D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.1121   -0.9152    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.3380    2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.1286   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -0.2003    0.3719 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4462   -1.4405    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.3252   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.8184    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9488   -0.6201   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.8810   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -0.1113    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.0915    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -1.1842    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.1676    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    1.2765    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -0.5493    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    1.5136   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.4936   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.2819    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.9330    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    2.8296   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.8413   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    3.5979    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -1.2805    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    3.8717   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.2347   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.2652    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.2301    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    0.6106   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -1.1395   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -2.8101    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2312   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -0.7546   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -2.7263   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -2.0701   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -1.0218    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -0.0188    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    0.7663    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.1104    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    1.9373    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    1.1322    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.0836    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    0.7197   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.2145   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    2.0917    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -0.9794    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.0426   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.8109   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    4.4099    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -1.5867    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    4.8964   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -1.5065   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4057

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
23
136
120
150
125
57
128
16
157
45
48
15
77
113
123
26
130
135
147
114
140
143
85
6
76
59
107
4
90
117
8
88
58
106
96
154
134
43
89
98
60
149
40
119
12
148
86
30
126
68
99
87
65
72
33
100
54
142
109
44
118
37
24
9
122
7
29
152
19
35
51
146
49
153
5
46
78
10
63
66
83
70
97
137
116
25
2
56
91
121
11
75
112
61
108
129
36
104
141
31
124
103
50
80
3
101
105
138
84
82
32
64
55
73
95
38
18
145
133
115
155
28
27
144
41
14
93
39
20
81
79
69
131
62
92
21
127
102
74
1
67
139
53
17
156
94
13
42
47
71
132
151
52
22
110
34
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.5
11 0.5
12 0.66
13 0.63
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -1.01
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
6 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FD900000017

> <PUBCHEM_MMFF94_ENERGY>
80.5646

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17022899090905651307
104564 63 18264203608543503525
10764073 3 15120727305599824620
11421498 54 17676487181491977361
12156800 1 17765472801097034181
12166972 35 18272088336050491563
12293681 4 18114761360009345459
12422481 6 17909275684604092339
12553582 1 18408877412950707427
12633257 1 18262256477363403563
12760667 363 18266169548852423770
12788726 201 18189613852744744746
13009979 54 18059581342472281251
13134695 92 18338796818276800676
13140716 1 18339362002029895467
13681431 1 18268148837143187580
14181834 199 18055907942843228180
14347329 18 16372387226824500925
14347332 77 18194406576976211078
14955137 171 18339939168061289811
15238133 3 18261405394906804149
15420108 30 17698710730310486216
1601671 61 18340211799484014627
16752209 62 18189045400911862682
17357779 13 18341881970536757220
17492 89 18054503879322334599
17980427 23 17560510819611714185
1813 80 18342178864641076982
18981168 100 17898848221685270981
20600515 1 18201718492124186482
21033648 29 17560793291395508131
21285901 2 18057337101653539214
21304303 282 17396380981411405580
21304303 64 17896053185760583508
21330990 113 18057891251313681958
21641784 216 18042138565692679124
23175994 123 18335424564595838119
23402539 116 18339923714710890890
23419403 2 18194936695893517204
23557571 272 18340763729289657270
23558518 356 17979348986630011975
23559900 14 16200147699436425650
2818148 4 17825976954693658447
3027735 51 18122066403648523018
312423 11 18124880307533724343
314173 85 18341889680483153202
340366 18 18272088348592891839
3493558 16 17346875680597186688
350125 39 18121508113824184643
352729 6 17401465075453150266
4409770 3 17972300837874796181
5081480 168 18335986462351026181
550186 7 15553900862081034984
5895379 119 17201670829232737721
6287921 2 17610913669911603503
70251023 43 18046628081933174051
7164475 11 18117276952852179018
7226269 152 18187355503090095770
7495541 125 18041852821286568443
81228 2 18267314136045218752
9971528 1 18131629006398030202
9981440 41 17331951137115634969

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
9.18
3.38
1.59
1.7
4.51
0.19
-5.85
-0.43
-0.7
0.32
0.12
-0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.776

> <PUBCHEM_SHAPE_VOLUME>
271.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4054
  -OEChem-09031415243D

 34 36  0     1  0  0  0  0  0999 V2000
    0.1919    2.8305   -0.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.6502   -0.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234   -0.8134   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0929    1.4598   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0345    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -1.4541   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.7989   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.6374   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.6159    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.7764    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.4717    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.2997   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.6230   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0517    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.4917   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.4996   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.7967   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.3820   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1036   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.6317   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.6334    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0557    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.3312    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.7960    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.0606    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.9473    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.7419   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.3321   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.3276   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.6544   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.6594   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.1821   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    3.2719   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    3.3846   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
33 0.36
34 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 2 3 4 6 7 8 rings
6 2 3 5 6 9 10 rings
6 2 4 5 7 9 11 rings
6 3 4 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FD600000001

> <PUBCHEM_MMFF94_ENERGY>
33.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16905589003412514113
12326174 3 18045767142546898027
12423570 1 13323722871388121576
12725867 57 18199443593675352295
13024252 1 16229185728173513150
137420 1 12955252808063392475
13898156 1 17342139005678629259
141345 1 9278519691818623803
144361 1 18267294520423097559
14817 1 11223048495646644835
16945 1 18048898555852198327
23419403 2 17271688794503266090
241688 4 18338798918357253939
2748010 2 18339908355738853831
369184 2 17243893093714889990
5084963 1 17329711431818584409
528886 8 18339359639412617831
535629 181 17969798366690177886

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
2.36
2.17
1.53
0.04
1.13
-0.64
-1.61
0.63
-0.04
0.68
0
0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.277

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4049
  -OEChem-09031415243D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.2142   -0.8440    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.6092   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.5473    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.8143   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.3098    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.3703   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.4930    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1779    0.2476   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4053    0.3336   -0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4240   -0.5918    0.1917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7032   -0.4283    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    0.1229   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -0.3693   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4228   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.1738    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.6001   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.8408    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.6497    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.3782   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.3799   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -0.5218    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.0345    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.2117   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.6174   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.3262    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.3427   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.2862   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    0.2509   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.6258    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.0569    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
526
326
450
247
492
221
56
4
364
2
478
93
9
240
353
510
1
503
220
162
457
44
342
266
412
576
242
58
590
421
595
32
19
542
593
334
561
441
419
574
233
545
128
525
404
35
498
10
458
217
585
303
243
528
282
405
501
291
355
270
156
122
497
171
63
84
452
276
483
269
470
518
315
350
253
11
108
347
39
540
440
322
374
416
424
327
34
455
111
377
527
514
273
218
346
16
87
389
515
316
411
134
67
5
398
135
267
387
534
292
517
356
265
567
437
13
215
548
535
556
53
546
280
317
107
133
149
6
430
3
145
125
161
194
203
113
433
45
283
89
119
104
192
46
476
71
48
465
361
33
68
138
558
183
461
164
219
7
598
284
49
105
72
474
73
541
232
102
337
257
229
207
98
8
606
17
224
210
236
241
64
312
479
248
467
300
43
169
65
123
338
330
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FD100000012

> <PUBCHEM_MMFF94_ENERGY>
25.0651

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13695586641934558316
11062470 55 18410854377801677975
11401426 45 17822285803933200661
124424 183 14129060305092392757
12616999 72 15769781264322107460
13922767 16 17385441046361507997
14123238 8 18260546744955206711
14252887 29 18261398827469324459
14325111 11 18340206293283011653
14993402 34 17095249107164056134
15048467 5 16917071070677466993
15310529 11 17917707963857548124
17834076 25 18335139812711866556
18186145 218 17967817102745404543
18511873 20 12107786306694103176
190213 19 18260832592435458463
20279233 1 17967540068469680427
20281475 54 16630237044149073415
20645477 70 18271244915378517351
22485316 2 18202279208784109263
23402539 116 18261664956512010343
23402655 69 17967524645943487271
23557571 272 17775012253846662601
449060 62 17988641934564322344
57426455 114 14201398308823422489
57812782 119 17894632552143662229
69090 78 18408600379165606475

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
8.08
1.21
0.94
5.73
0.05
-0.01
-0.25
-0.14
-0.65
0.06
-0.29
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.836

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4045
  -OEChem-09031415243D

 44 44  0     0  0  0  0  0  0999 V2000
    1.4046   -0.4992   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.3047   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -0.0272    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.4167    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.7883    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.7597    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    1.1111   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494   -1.0309    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.4812    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    0.6835   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -1.4085    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.1385    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.4577   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.3818   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.8747   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.5192   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -0.1437    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.9937    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -1.4001   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    1.2871    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    0.2199   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    1.8300   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3398    0.9721   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    2.1940   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -1.4649   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.5313    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.1050    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.5641    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    1.2888   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -0.3566   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822    0.8533   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -0.9265    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163   -1.1654    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957   -2.4912    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.7338    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.8045    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.3086   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.7856   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.5004   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.9996    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -2.2896   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    1.9245   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    1.7351    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    1.1925    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4045

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
2
129
96
131
147
116
46
101
9
80
117
30
66
50
43
111
121
110
85
15
150
95
24
26
89
44
47
102
74
39
125
3
76
55
139
17
65
98
93
28
53
33
68
21
143
4
130
127
82
61
73
122
100
41
105
37
71
90
128
75
133
49
77
56
19
64
40
67
48
32
145
83
88
6
81
135
70
92
123
103
58
45
31
11
84
7
42
36
23
148
10
132
54
25
134
87
62
12
78
94
144
104
149
60
18
113
107
8
5
137
108
119
114
79
112
69
57
142
72
22
141
118
16
138
59
35
86
126
97
140
99
52
29
51
20
63
34
120
109
13
91
146
27
115
124
38
106
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
12 0.57
13 0.34
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.28
3 -0.36
35 0.37
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 -0.73
6 0.27
7 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000FCD00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6621

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335418007051260952
10968037 39 17131830967665057997
11089746 13 16153428363428505653
11315181 36 17846779603681602217
11724838 91 18272932756421944334
12091667 2 16805325488054677313
12236239 1 17560800991891736132
12516196 113 18410295808931533736
13073987 5 18200881677342969939
13533116 47 17417813886157401318
14123256 10 17632576050486479773
1420 363 17917718997860769999
14251732 16 18342177786430303154
14251764 18 18408040736658366782
14429380 56 18272076228359089364
14848160 23 18407762530051619555
15183329 4 17632570552743627535
15716309 27 17203612566977976783
19377110 9 16773806861493769451
19489759 90 17167865262242173729
20157964 124 18341896273231422918
21150785 3 17846773022910697677
22224240 67 18260265274880086042
22896161 15 18272653471530537883
23035841 295 13110963110932567036
23081809 10 17131835317886712539
23402539 116 17240483603010064013
23536379 177 18259987059213821155
23559900 14 18411415137812688065
28498 318 11674869001200265464
300161 21 18412542120125011894
3009799 131 18113898238991978709
34797466 226 16415487069063676944
3545911 37 18272654550015533554
4073 2 18114468963126499426
4325135 7 17132112438083271685
5385378 56 15502933001034225713
59682541 35 17846218907969086379

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
22.22
1.43
1
3.57
0.31
-0.23
-1.63
0.19
0
-0.01
1.49
-0.14
1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.198

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4044
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
    3.6687    2.2790   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    2.2850   -1.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.3523    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.6045    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.0574   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.1814    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.3487    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.1458   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.9053   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    1.7720    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.5687   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2809   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    0.8752    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.6881    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.4290   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.3979    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.7684    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6789   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.3527    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.6681   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -1.2479   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.6327    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    2.6869    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.9245    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -2.4113   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.5102    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.6972    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.9518    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.1995    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    0.0269   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -3.4393    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -2.3220    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    3.2200   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
5
2
8
10
6
9
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 0.14
11 -0.15
12 0.09
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.4
2 -0.57
20 0.15
21 0.15
25 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.14
5 0.1
6 -0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 18 anion
6 4 5 6 8 9 11 rings
6 7 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000FCC00000001

> <PUBCHEM_MMFF94_ENERGY>
72.9964

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201995534800038791
10616163 171 18272368706709781135
11578080 2 18054755512665845065
12236239 1 18343584023063120402
12251169 10 18341894030863011351
12553582 1 18117831106317381202
13009979 54 18129665184263186194
13538477 17 18202279212704426047
13583140 156 17896608289240992081
14115302 16 17989204819839916211
15342168 16 17823429377161501157
15375462 189 18343303703923177563
15442244 35 18267866090576309608
15536298 74 18342174488222376380
15669948 3 17846493777217205591
16752209 62 17632283606327085831
17492 89 18413390925674580679
1813 80 18121226381228603302
18186145 218 18040992955616496247
19050596 39 18413106164899409531
19422 9 18342172293357301967
200 152 18340759391056339663
20233049 118 17632574924941155122
20559304 39 18341613689899922912
20645477 70 18335696139625627759
20715895 44 17909549455211827137
21267235 1 18340495477721166171
221490 88 18261117408554457906
2255824 54 18334858333667165270
22854114 111 18335704961472304460
23402539 116 17560506302023537053
23463225 33 18342173332602127079
23557571 272 16558476275095458128
23559900 14 17274833428076840204
23598288 3 18059572542353648687
23598291 2 18413109433380006446
3082319 5 18343864450094191031
312423 11 18341623615511470935
474 4 18188772884862502076
5104073 3 18413107281796726427
58051976 100 18411139100153576711
603831 33 18129369578601231679
6049 1 17168418277461486207
67856867 119 18341884243012430232
6992083 37 18125163723307768400
7097593 13 18197494026262916435
7364860 26 18411135844710667482
7615 1 18343013389397278257
77492 1 18343300374970081991
84936 182 18198903806681681080
90525 40 18131349683289937087
9981440 41 17762891465775427320

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
8.4
2.41
1.05
3.23
0.44
0.03
0.18
-0.58
-1.91
0.11
0.48
0.03
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.581

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4039
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
   -6.7733    1.0952    0.1325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.2444   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.8576   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8737   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    0.3033   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    0.8267   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.3079   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -0.6033    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.3990   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.0809   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.6575   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.4087   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.9642    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -1.3098   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.4279    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.8460   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    0.5229    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.4809   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.4458    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.9747    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.8893   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.5619    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.1663    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.8619    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.0129   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.9941    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446    2.0660   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    0.7510   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.6295    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    1.7176    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -2.3781   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    2.4972    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.5629   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4039

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
176
98
22
143
172
46
154
102
191
113
81
40
30
117
139
19
169
153
25
123
43
173
94
93
84
188
39
42
165
3
68
60
38
137
57
74
108
193
86
79
73
12
23
171
114
106
28
2
55
132
13
107
27
116
69
44
10
64
76
80
36
194
104
50
146
34
135
130
58
87
67
18
192
37
181
7
187
184
112
92
178
133
182
75
96
45
99
148
16
134
85
170
51
186
175
185
26
71
97
120
151
52
128
167
8
156
31
164
83
88
91
15
163
138
65
48
136
131
101
77
82
166
111
122
158
140
95
32
5
17
157
78
159
21
20
63
145
14
190
90
4
115
33
24
59
103
72
11
124
152
121
109
125
162
61
150
127
183
6
105
9
168
141
179
174
110
89
160
29
54
144
147
149
62
56
161
142
53
129
47
119
49
70
118
100
126
155
41
189
66
177
180

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.34
11 0.66
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.43
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.81
6 0.27
7 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 cation
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FC700000001

> <PUBCHEM_MMFF94_ENERGY>
40.5427

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187089455303499025
10354089 29 17676207974933309444
10411042 1 17907296908343078503
106641 1 18410868659955340681
10968037 39 18343019995916881141
11315181 36 18040717013232720639
12091667 2 18342458174822615759
12107183 9 17613709319874833664
12236239 1 18259702311308611010
12596602 18 17603586348204156752
12616971 3 16226335901234635167
12714333 28 17418093213206799906
13167372 99 18335701620473415092
13533116 47 14620527688410202678
13685833 64 8646766703120170661
1420 363 13262396657198400280
14251764 18 18261110794003485293
14350574 20 10663813079457263415
14729087 3 18343016687927296241
14933364 13 18410858772138966132
15048467 5 18411138030416699365
15501527 16 18412547600413441913
17834076 25 18410573985162007145
18335252 98 18411423917438198531
20281389 69 18259702289902710140
20621476 66 18409451418640409692
20645477 56 18412825777097842823
20767249 213 18410856559808783029
21150785 3 15339112446953260661
220451 1 17167580501489108746
22224240 67 16153708743003855417
23402539 116 18409725188155816599
23536379 177 18335137588145550258
23559900 14 18272363205051379593
2916195 48 18201432623485420976
300161 21 18334010571573759623
351380 3 9079115544576739508
3545911 37 18412827971541359445
4073 2 18114187466627537994
42788 4 18410575097933083198
441001 317 18201722834093373785
465052 167 11386363738889304656
5104073 3 18190188893099585595
542803 24 18407758144789737986
59682541 35 18261964037408773097
59755656 520 17967810569779011354
67856867 119 18189339128860875381

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
18.85
1.46
0.66
14.29
0.07
-0.06
-6.73
-1.38
-0.42
0.03
0.29
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.125

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4036
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
    1.3828   -0.1219   -2.4871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.8195    2.8550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    2.3657   -0.4582 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9877    1.9439   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.5328    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.3283    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.3414    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -0.1862   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.0156   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.4360    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    0.1324   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.0772    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.2340    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.6950    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.5217   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -0.7475   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.5748    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -2.1011    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.5585   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.4262   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.2311    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.3153    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.0930    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.2787   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -0.6448   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -1.4640   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -0.4122   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -3.6288    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.7865    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
6
5
12
11
7
8
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.18
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 0.98
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
4 -0.9
5 -0.6
6 0.1
7 0.1
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 19 anion
6 6 8 9 10 12 13 rings
6 7 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000FC400000001

> <PUBCHEM_MMFF94_ENERGY>
75.4464

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18262817258199831324
11582403 64 16403018520667314673
11615757 297 15864069896704476219
11725454 13 17412697870799899697
11796584 16 18340210670657221966
12236239 1 17313099756737812370
12500047 106 18410285883108950006
12553582 1 18116717524471643699
12596599 1 16660362584544929338
12714826 92 18342469174086213346
13009979 54 17604414233225521626
13134695 92 16774078466820055472
13296908 3 17775570853214146526
13538477 17 17967525779187183505
13583140 156 18130772465576392982
14294032 229 18115583726826871605
15653759 3 18201720677808645026
16752209 62 18187630436826391651
16945 1 18335416889457553707
18186145 218 18131354076729880673
18219364 16 17060331963560946430
19049666 15 18060140886157927538
19422 9 17385719192796560586
19862831 5 16877937286717333722
20600515 1 18265038292962867121
20645476 183 17167864179778604779
20645477 70 16917067746272384086
21618674 53 17458073650510215496
21639500 275 16128081364722649970
22112679 90 17603856810694711980
23175994 123 17418104212512680136
23402539 116 18339909507460262087
23526113 38 17703224001486561594
23557571 272 18340484573073476048
23559900 14 18341897347210637038
23598291 2 17095516258340347526
23598294 1 18186517713710167929
474 4 16444766058472682060
6049 1 18131351959311120760
6992083 37 17530956947715650375
77492 1 17313097557809502448
81228 2 18337949112540014507

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
7.6
2.08
1.95
1.09
0.71
-0.09
-1.76
-0.12
2.24
0.07
-2.88
-0.2
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.488

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4032
  -OEChem-09031415243D

 33 34  0     1  0  0  0  0  0999 V2000
    1.7076    0.1042    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.9604    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.2794   -0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6893   -0.1376   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2381   -1.0976   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -0.7165   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.3788    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.0319    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.3195    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.2692   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.0343   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.6046    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.2475   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.5965   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -1.5832   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.0052   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.0596    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.1597    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1657    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -3.0304   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.4886    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.1423    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.6421    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    3.0284   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.1268   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.6895   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.9445   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.4255   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.3448   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.4092    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.5398   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.8898    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.0249   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.27
3 0.27
30 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FC000000004

> <PUBCHEM_MMFF94_ENERGY>
61.7664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17975677412276877952
11129358 1 9463457676544163237
12423570 1 16041205635223507787
13024252 1 13623808263725882730
137420 1 15689573261244164479
14817 1 13014173755105928717
15076042 46 18411706478160225282
15557651 10 15765890083938931507
16945 1 18052223285836075159
21040471 1 18122915217612699236
21922407 69 17750255723171077176
23419403 2 15046610566685196111
241688 4 17688595965641472651
2748010 2 18266169728617849927
369184 2 17274809273191297082
5084963 1 18125737694036377885
68250623 7 17241332507095284743

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
2.48
2.06
1.39
1.8
0.25
0.07
-0.31
0.32
-0.72
0.04
-0.12
0.26
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.674

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4031
  -OEChem-09031415243D

 66 67  0     1  0  0  0  0  0999 V2000
    3.0817   -1.9867   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641    1.0329   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -3.2435    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.6600    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    2.7246   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.5118    1.0126 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1585   -0.5856    1.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1906   -1.4633    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.6127   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.7951    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.8493    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -1.8237    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -2.7847   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -0.1737   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.8519    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -3.1554   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172   -1.1131   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    1.1713   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5506   -0.7074   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416    1.5770   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8629    0.6376   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.1738   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -0.8819   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.2994    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -0.8493   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    2.4229   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.5131    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    0.3645   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    1.5456   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.5402    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    2.6713   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.2432    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.0930   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -2.4203    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -1.6146   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.0464   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.2228    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.8886    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.9115    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.1667   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -1.8465    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.8090    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -2.7655    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -2.3294   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -3.6948   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.1371    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.4898    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    2.7767    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -3.6409    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -3.8534   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -2.1643   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    1.9125   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418   -1.4438   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131    2.6366   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    0.2267    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -1.7611   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4989    2.5580   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    2.7605   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0278    3.0269    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    0.3140   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.1700    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    1.9428    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    3.5480    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    3.6961   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    2.3225   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1630    2.0850    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4031

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
218
153
62
211
101
214
172
93
3
185
131
133
202
144
31
124
96
221
87
130
146
191
58
148
42
59
105
182
36
137
129
164
141
203
132
28
24
156
72
190
108
195
73
167
17
34
68
21
171
114
66
65
205
206
201
55
103
80
142
23
163
64
60
155
79
160
165
94
145
151
63
150
74
69
135
219
26
89
208
121
179
147
152
99
40
27
106
199
86
175
149
220
134
166
127
81
118
115
25
70
212
178
54
11
100
186
169
183
41
180
90
200
18
210
217
193
102
192
61
30
197
110
97
138
75
120
51
176
184
92
44
187
122
116
196
76
177
22
13
85
91
216
170
45
143
95
12
48
46
37
71
111
119
53
140
47
98
82
88
35
20
83
50
29
215
158
112
181
109
139
128
162
52
77
174
159
157
209
168
207
39
33
78
117
154
38
188
198
104
161
6
67
123
8
5
56
107
126
194
173
15
84
136
16
189
32
57
113
4
7
125
14
1
19
49
43
10
9
204
213

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
11 0.27
14 -0.14
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.63
23 0.09
24 -0.15
25 -0.15
26 0.28
27 0.08
28 -0.15
29 0.08
3 -0.57
30 0.28
31 0.28
4 -0.36
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.81
60 0.15
7 0.27
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 14 17 18 19 20 21 rings
6 23 24 25 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000FBF00000002

> <PUBCHEM_MMFF94_ENERGY>
103.363

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18408605855581172931
11135609 187 18412542145420075360
11211813 74 18336823092595932517
11828532 37 12175328262285301340
11991303 11 17489296525687231279
12522641 126 15841000948842791966
12838862 33 18272644697788266704
13617811 41 18272081712905661584
13947947 74 18201724007105145464
14142895 15 18412260654097159831
14556957 393 17203615852744062201
14931854 50 18131362925264856656
150020 25 18409172091095132359
15082195 135 18201154334799710571
15183329 4 18342175561890796065
15276724 80 18267303132661117053
15320295 198 18336552697806611860
15350500 55 18260548965690604190
15890870 6 18411139165247921118
16087824 20 18410012161788405684
16994733 274 17603584076651844293
17899979 19 18411706512346423001
20157964 124 18411983533779703350
2026 5 10807946945956182156
20554085 129 16877661245195961115
21033648 29 17603870022346910962
23522609 53 17416985932442499179
23528521 120 18261101973659860189
23845131 108 18261677073444012578
3633792 109 18411984650043562233
3918712 181 18199743808412702968
4073 2 18186804720204628411
4098825 35 18410289178229782077
4169191 19 18342183254519646801
4561138 5 18116425947541787090
99344 41 18409447015808587437

> <PUBCHEM_SHAPE_MULTIPOLES>
603.64
29.52
3.65
1.09
20.88
0.39
0.42
-20.85
-9.85
-5.39
-0.11
0.88
-0.07
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1240.581

> <PUBCHEM_SHAPE_VOLUME>
349.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4030
  -OEChem-09031415243D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.3671    2.1305    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -0.9229    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.0126   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.1669    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4874   -0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4496    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.3132    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.7155   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    0.9766    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4266    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.2659   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.3894   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0416    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.1209    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.0260    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -1.1220   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.1904    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1505   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -0.8381    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -2.0085   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4103   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -0.9445    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.1026    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.5462    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    1.5895   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.8154   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.8368    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.2765   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.0909    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -3.0622   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.7279    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -2.8093   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -1.5699   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.3748    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.0731   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4030

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
2
3
8
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.25
14 0.4
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.78
22 0.28
23 0.15
24 0.27
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 4 5 7 8 13 rings
6 15 16 17 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
00000FBE00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16702296867570407330
106641 1 14117513273085771847
11045977 3 17703502276986878777
11315181 36 18411702080150936433
11524674 6 16630524046527538215
12236239 1 18260833708778984205
12633257 1 16343421825530667895
13288520 33 18410292506328257065
13540713 4 15050355314258391553
13540713 5 16083315668063773880
13583140 156 17489579022612481793
13668630 136 17458064871686980322
13862211 1 17530680983909909280
13911987 19 15864079766650209090
13914758 101 10953728994561163412
14251764 18 12319448892543273044
14341114 176 17917992810352308377
14508225 48 16515402967117218332
14556957 393 16081663166669836710
14767858 380 17240488005235770598
15348495 7 16630234913661015850
15716309 27 18060135449161892790
17844677 252 18131073731836504056
1813 80 17968105191765990943
18222031 100 17967525796514979616
18769570 83 8935005866843944838
18927931 339 18131633396403155143
19784866 240 18113619014915364663
200 152 17530681004968312909
20028762 73 18408602574274086134
20281389 69 10447932763099686050
21033648 29 15625650610005546729
21054139 6 18260827107562333298
21150785 3 15864072083270195194
21267235 1 18041284339752516059
21424621 283 10159701295994340646
21623969 137 16702307832542994550
21637258 2 18412818109895644847
21756936 100 10519984877028149021
22224240 67 14764627521376659727
23035841 295 18410856564077428659
23081809 10 17749114353356601740
23198884 109 11674873386087587227
23402539 116 17603867771472441276
23522609 53 18044687268016917876
23559900 14 18269828878062678409
26918003 58 16988847189807138867
270888 7 8862128050845071511
2838139 119 7997969067983212339
3004659 81 18187357783865344779
3009799 131 15285636607982877516
351380 3 18259982691100530579
397830 11 17631437016580118226
4098825 35 14418677118483804175
4325135 7 18334577923889842838
4340502 62 17489872622651050230
5104073 3 17916313912685208297
54039377 194 18115034112409248203
559249 180 18408884041071734287
5718773 13 17773025570365832391
5969126 39 17385716976767613636
7495541 125 17774722064502491680

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
16.74
1.69
1.14
19.87
0.2
0.18
10.28
-0.99
-2.3
0.25
0.18
-0.28
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.813

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3998
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    2.5102   -0.0004   -0.2001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.2609   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.2586   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.0008    1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.0010   -0.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.0002   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.0006    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.2082    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -1.2076    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.2085    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.2075    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.0006    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    2.1605    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -2.1602    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.1564    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.1554    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.8725    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    0.8749    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.8599    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.8619    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.8186   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    0.8155   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3998

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
10 -0.15
11 -0.15
12 0.41
13 0.15
14 0.15
15 0.15
16 0.15
19 0.42
2 -0.65
20 0.42
21 0.36
22 0.36
3 -0.65
4 -0.98
5 -0.99
6 -0.01
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000F9E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4291

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260827107155670680
10219947 1 18411143532464756973
11062470 55 17167863071381487365
11132069 177 18341607122863311219
11401426 45 18341601616989505269
12032990 46 18410866459961679443
12932764 1 17131837555459042192
14325111 11 18410581673332951473
14993402 34 18335425685503031797
15775835 57 17458628947164042732
16945 1 18410860962150060193
18186145 218 17821734926890274749
19026448 4 15936410052672868809
19026448 5 15985105202168969323
20201158 50 18342463633799856558
20645476 183 17241060901753473434
21293036 1 18408886261015724085
23402539 116 18272643519985759685
23402655 69 18341890771494504509
23552423 10 18334584520738095758
2748010 2 18051133889061931577
3248919 1 18411705386953604586
3286 77 17275102782650449370
369184 2 17022902371532476448
5084963 1 18271252603675236912
581208 293 18272086097681634886
7364860 26 18342182185167975580

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
5.96
1.32
0.9
1.86
0
0.11
0
-0.67
-0.31
-0.1
-0.38
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.137

> <PUBCHEM_SHAPE_VOLUME>
135

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3964
  -OEChem-09031415243D

 41 44  0     0  0  0  0  0  0999 V2000
    1.7518    4.0271    1.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.6145   -1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.0168   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -1.3774   -0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.5923   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.2564   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.2869    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.0787   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.0656    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.6572   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.2025    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.8035   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.3677   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3452    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.6348    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.3035   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.7488   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.0122    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.5693    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.2476    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.1693   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -2.1079    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -1.0707    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.7179   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.8212   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.9901   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.7421    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    0.4086   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.5865    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.4862    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -3.0431    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -0.7262   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.1741    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.5909    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.2148    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    3.1877   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    4.6408    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -3.0775    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6384   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -2.8161    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -0.9671    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
5
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.41
11 0.27
12 0.09
13 0.08
14 0.18
15 -0.15
16 0.08
17 -0.15
18 0.18
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.79
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 -0.63
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 cation
3 3 5 10 cation
6 12 13 15 17 18 19 rings
6 14 16 20 21 22 23 rings
6 3 4 6 7 8 9 rings
7 2 5 10 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000F7C00000001

> <PUBCHEM_MMFF94_ENERGY>
87.1052

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18050827959349274370
10906281 52 18198911301504828349
11578080 2 17677591168460325988
11680986 33 18192992840955201197
12035758 1 18194963182713862136
12293681 160 17691942896317331069
12553582 1 18412820291781606151
12788726 201 18262519169926155690
13027679 85 18410572864550355829
13140716 1 18123746727702694762
133893 2 17841968259891831757
13533116 47 18124320656463268043
138480 1 14879188497932982893
14142880 1 17844252826395971177
14178342 30 17973716983699278978
14347329 18 16662026081956485431
14787075 74 18187368770054415746
14790565 3 17616259520805353741
15042514 8 18194688055466523904
15420108 30 17700411665533306054
15527383 91 18339935882843617281
15927050 60 17621604238896382044
16945 1 17688873455479194685
17492 89 18192429663263999122
17980427 23 17632309943187649945
1813 80 17988938763800832822
18785283 64 18121497127023483120
20510252 161 18194399991878203266
20600515 1 18263380121990182311
20642791 105 18116425943141155068
21029758 11 18411130308471462391
21041028 32 18272375278062173001
21049683 271 18190191258956749693
21267235 1 18262246538493017246
21304253 13 18271813397666190097
22182313 1 18116976983572192989
2297311 6 18341061722547552158
23175994 123 18412831278603088407
23352939 185 18272093807063613537
23419403 2 18263061349132715165
23557571 272 18198346161160089086
23558518 356 17117751449976316199
23559900 14 18113895008912386477
23845131 108 17259919420488235105
2748010 2 18264193889538960541
3091708 16 8850102686937672992
3421961 26 18266463281380168161
352729 6 17762615092802684015
392239 28 18410569592091030442
458136 41 17761222406934564933
5104073 3 18195237824867291778
58807428 26 17620469550975132225
69474 34 18342177786599101755
7364860 26 18124602139502022109
7495541 125 18263654020708463963
81228 2 18055089665357593609
9709674 26 17974851980505006043

> <PUBCHEM_SHAPE_MULTIPOLES>
454.39
8.46
4.25
1.08
2.25
4.83
0.05
-7.66
1.12
1.42
1.61
0
0.3
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.799

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3913
  -OEChem-09031415243D

 26 28  0     1  0  0  0  0  0999 V2000
    3.3519    1.4331   -0.3939 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.7196    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.7348   -1.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.3460    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.5078   -0.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705   -0.8462    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    0.4519   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    0.0885    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.1824   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -1.0509   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.9874    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.7501   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.2881    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    0.4193    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.2397    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.4061    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0672   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -1.8774    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.5204    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.4937    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.4423   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.9661   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    1.6745    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -1.4268   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    2.1971    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.6531    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3913

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.37
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.79
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.7
4 0.37
5 0.39
6 0.37
7 0.64
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 2 3 7 cation
5 1 2 6 7 8 rings
5 2 3 4 5 7 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000F4900000001

> <PUBCHEM_MMFF94_ENERGY>
43.1739

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676205784046204046
10465860 228 18199476475871305562
11031198 65 14908183031805387028
11132069 177 18201720639306933033
11471102 22 17458345225887833136
12162725 195 18412545418090053128
12236239 1 18409448098134811191
12251169 10 18335419054126222098
12932764 1 18040718034738553223
13764800 53 17274835614425976083
13897977 58 18201159939800440769
14144814 61 18407761430191786671
14252887 29 17167860842530779410
14943859 89 16989123162635363510
15309172 13 18040714770648122338
15375358 24 15213294252975391784
15669948 3 18059852917512574903
15775835 57 18342182167228464225
16945 1 18335419011065838070
17862501 102 18409721880920326186
1813 80 17750803138861168718
18186145 218 18407759235732504462
19050596 39 18410856568393274193
19107657 47 17821722836330658605
19422 9 18412262839528455862
19862831 5 10231754478879159697
200 152 18335127714110903207
20279233 1 15646770102287190211
20281407 28 15213020435972810322
20510252 161 17703799076702391625
20645477 70 17458889475279919338
22485316 2 11458422449027833600
22854114 59 18040996258651899760
23048698 100 18260266360552113968
23402539 116 17846489353005134917
23557571 272 16630528470501581559
23559900 14 17703238308370830158
26918003 58 17748827427770733801
474 4 17971194978686867964
57812782 119 15719390650742331139
7364860 26 17844816875529087542
77492 1 18410009957251006975

> <PUBCHEM_SHAPE_MULTIPOLES>
282
7.87
1.39
0.98
0.25
0.13
0.02
0.95
1.6
0.04
0.07
0.18
0.03
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.418

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3902
  -OEChem-09031415243D

 33 35  0     0  0  0  0  0  0999 V2000
    0.0488    2.1750   -0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    2.3578    1.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.2817    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267   -2.4767    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.6423    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.7872   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    0.0797   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.0185   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.7463   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.2736   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.2435    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.8858    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    3.2701   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.4084   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.4229   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.4188    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -1.5821    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -1.2447    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.3506    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    3.6787    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.9243    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.0630    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.9843   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.8858   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    0.9960   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.8642    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -1.0792    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    3.3165   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0496   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.2308   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.2844    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -2.3001    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.2190    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
14
10
9
6
12
13
11
8
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.31
10 -0.15
11 -0.15
12 -0.15
13 0.04
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.07
19 0.07
2 -0.71
20 0.37
21 0.48
22 0.48
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.56
5 -0.56
6 0.54
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
3 1 3 13 cation
3 2 3 20 cation
5 1 2 3 13 20 rings
6 7 9 11 14 16 18 rings
6 8 10 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000F3E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.2206

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.332

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18342442751564167585
12553582 1 18342454867534527894
12633257 1 16200422593921923370
12788726 201 18338248067949464270
13004483 165 18341327820870948952
13052359 8 18049441444378000685
13134695 92 18338236080289448885
13140716 1 18341612568644926976
13533116 47 18120098531807482859
13631057 29 18261672559327200602
13911987 19 17536059953654662692
13955234 65 17907305695286100841
14787075 74 18261671592916873600
14844126 61 18195513806058558466
15042514 8 18267871575339438229
17492 89 18266179431767350710
1813 80 18272662258907044711
18222031 100 18131353028948005191
200 152 18113900429462261814
20369508 70 18337674247296588583
20775438 99 17615112717778166803
20832881 197 18334016107945015923
21033648 29 16415209918870951347
21344244 78 17916864750656801195
2255824 54 18124603243113503629
23366157 5 18051130599138374429
23557571 272 18056751027986228380
23558518 356 17901396588917639210
23559900 14 17823980233373038455
23598288 3 18268147552837112324
283562 15 18189334580917659850
3091708 16 8993938611997885444
314194 84 18336551628550100859
3286 77 18262238932189974871
3421961 26 18338797948026967483
4409770 3 18046904879848364925
458136 41 17759807344117385901
463206 1 18333731355291911419
465052 167 18338527460004744967
474 4 17764307645347198361
5104073 3 17913790555317924323
59755656 520 17617651060486813260
621550 5 17968092045145372013
633830 44 11603367678019841031
6786 2 17183067380190136180
7164475 11 18264498291235486230
7364860 26 17984427600931615765
77188 2 18410293631167129164
7970288 3 18409449184799681675
81228 2 18125723387490272029
90316 7 18271251508142409517
9841814 1 18199200648876673255
9981440 41 16766731328344136926

> <PUBCHEM_SHAPE_MULTIPOLES>
427.84
9.41
4.16
1.21
0.58
5.65
0.14
-13.82
-1.53
-0.41
-0.99
0.1
0.11
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.002

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3899
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.0481    1.4396    0.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.4143   -1.0733 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600   -0.4465    1.1058 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -0.2095    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.5961   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.5984   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -1.5284    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -0.4197   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.0624    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.1355   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.8676   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.5283   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    1.0462    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.3496   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.3851   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.6195    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.1285    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.4499    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    2.0599   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.7767    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.5373   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.5717   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    2.0569    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -2.2195   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.3728    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    2.2519   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.5328   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.5451    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.72
16 -0.04
17 1.16
18 0.14
19 0.18
2 -0.34
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.02
5 -0.57
6 -0.55
7 -0.41
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 donor
1 7 acceptor
5 4 7 10 16 18 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000F3B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.952

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17846781818882322587
11287383 113 18187086178090347888
12107183 9 17692254036801038250
12236239 1 18410855455833194507
13167823 11 18412542115424083622
13533116 47 18131351874045056594
13675066 3 18041001764657502955
13862211 1 18411976944940869775
14123238 8 18059856168522995870
14341114 176 18408892844868435288
15099037 51 18411698781441778271
15196674 1 18410855481608279526
15242433 33 18410576206124413854
17834072 33 18342737442233394766
17844677 252 18408892823393897557
1813 80 16805042921713084532
19141452 34 18411981385900156751
19489759 90 15195287512835879307
200 152 17989484126100598839
20281389 69 18261674784088643625
20645477 56 18261107512722454244
20645477 70 18342176631664700174
21033648 29 18114445825910887325
21267235 1 18410864231042457770
220451 1 17846785126017865447
23402539 116 18130782344074923117
23402655 69 18340768230141051004
23559900 14 18412542150337417720
239999 70 18342462526436993566
29717793 49 17846786191749776356
300161 21 18341044203201371288
3004659 81 18408323264213346694
351380 180 18342455936986223589
3545911 37 18409450310697193804
4073 2 17968663830221444146
42 15 18334860506593491446
4214541 1 18410855451543527940
42788 4 18410856559666169839
5104073 3 18410292553383117570
522135 26 18409730656229263918
5374978 207 18411696591472603224
542803 24 17346883355297314624
69090 78 18342173375488568031
7495541 125 17417804088782721522
77779 3 18410293631530502362
9709674 26 18411143554293742462
9971528 1 18040716978762362396

> <PUBCHEM_SHAPE_MULTIPOLES>
347.49
13.3
1.68
0.67
0.77
0.18
0
0.74
-0.15
-1.25
0
0.46
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.34

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3869
  -OEChem-09031415243D

 48 49  0     1  0  0  0  0  0999 V2000
   -2.5394   -1.7102    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    2.6856   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    3.5342    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -2.8328   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    2.7983   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -3.3273   -0.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7902   -2.3015    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -2.5238    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.9732   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.0042    1.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0137   -3.6332   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.7448    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.0133   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.3601    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.7248   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.8948    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.0540   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.5212   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.4364   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.5593   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.7832    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    0.8342   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.7528    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.6829    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -4.2602    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.7645   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -2.1272    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -3.5302   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -3.4216    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.7742    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.4803   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.1506   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -2.7841    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -2.7904   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.9054   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -4.4799   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.3445    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.5927   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.9194    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.7670   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -2.5243    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.4596   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    2.4969    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.8102   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    2.4441    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    3.3843   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    3.5826   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.1081   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3869

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
382
689
44
185
49
278
76
722
527
58
118
11
401
5
468
379
246
675
679
338
307
161
605
105
696
650
300
204
127
117
349
171
531
114
439
17
720
467
694
676
303
79
110
78
464
636
548
180
9
561
546
570
326
1
40
511
348
23
77
193
578
116
426
226
159
41
20
496
247
94
188
7
461
308
368
4
371
321
38
543
688
282
469
600
409
539
489
86
216
18
354
618
89
606
98
145
686
608
19
291
364
497
230
288
482
381
135
322
313
176
369
148
30
121
101
258
133
537
521
356
34
187
115
564
337
283
192
607
525
29
223
678
557
645
156
417
256
25
3
273
177
201
687
424
32
55
476
80
528
26
249
239
35
153
10
655
124
250
490
406
617
113
227
320
143
27
233
155
14
591
555
590
28
706
610
166
31
641
698
47
567
277
140
203
182
12
485
629
251
235
604
13
37
702
611
515
64
48
16
50
642
552
433
231
538
260
2
434
574
22
87
202

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 0.42
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.54
28 0.36
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.45
47 0.37
48 0.37
5 -0.8
6 0.27
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 12 14 15 18 19 20 rings
6 13 16 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
00000F1D00000006

> <PUBCHEM_MMFF94_ENERGY>
60.4915

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343298158962519284
10498660 4 18339919415443352842
10675989 125 17759505686705139060
10759866 29 18040715883766948896
11045515 52 17120276457340686174
11221954 11 18265056829577466955
11370993 70 18336537244677616372
12035758 1 18042702757260946563
13402501 40 18411417357941365137
13544592 271 18408324410526763011
14251764 38 18266454304946232538
14468879 13 18334011679380033539
17492 54 18195782246073406743
19930381 70 18342450422675509495
21033648 29 18272080652053838432
21344244 78 15086064952795141057
22749437 52 18261954042302482438
23536364 44 17481185256921373118
23558518 356 17979068284889203145
23559900 14 18052803768051726970
238 59 18129087944763621374
3187 122 17896048804914767299
3524813 1 18200880694212379130
469060 322 17977108181959056571
5262128 65 17554044334231426527
526903 126 18264204717103936701
5283178 26 18056777639097166522
9862522 239 18341044224808680706
9981440 41 18335692823805484506

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
8.2
4.57
1.58
7.6
1.23
-0.3
-4.27
0.56
-1.02
0.7
-1.02
0.58
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.93

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3830
  -OEChem-09031415243D

 25 27  0     0  0  0  0  0  0999 V2000
    3.2008    0.5289    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.1078   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.8025   -0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -1.7940    0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    1.1333   -0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.2463    0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.0447   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    0.4419   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.4920   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -0.3575   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.0500    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.4631   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.1700   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.4436   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -2.0867    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    1.0220    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -1.7484   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.6294    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    0.8826   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    2.4271   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -1.1009   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    3.2040   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.6498   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -3.1402    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    1.7615    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3830

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
23
17
19
5
30
11
22
24
2
20
18
14
9
26
32
6
12
27
16
25
7
4
15
10
3
29
13
8
31
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 -0.04
11 0.48
12 -0.15
13 0.04
14 -0.15
15 0.47
16 -0.01
19 0.4
2 -0.87
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.03
4 -0.62
5 -0.57
6 -0.57
7 0.55
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
3 2 4 9 cation
3 3 5 13 cation
3 4 6 15 cation
5 1 10 12 14 16 rings
5 3 5 8 11 13 rings
6 4 6 8 9 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
00000EF600000001

> <PUBCHEM_MMFF94_ENERGY>
24.7958

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187642492546364661
10498660 4 18409727339997975524
10608611 8 18342454846391565040
10646746 165 18411418406372178308
10680689 15 18410301336517468522
11132069 177 18334013878155284756
12173636 292 18337667521156036375
12390115 104 18127988412204678617
12500047 106 18411698777305176974
13081056 2 18272090521861842656
13897977 58 18333455356307844788
1741750 31 18340205180944504499
17834072 32 18265051340910092509
18186145 218 18060427902133099434
1986462 14 18412548712599046574
200 152 15841552951098329242
20510252 161 18341897376916699011
20645477 56 18410016502976357725
20645477 70 17131843027970304942
21065201 7 18409730668929880938
22943178 12 18202005434583715406
2297311 6 18340502147889480774
23402539 116 18340199791372887183
23402655 69 17775287153850545468
23557571 272 18343031011679807502
23559900 14 18342740664002471558
2838139 119 16009848582176649167
3268164 11 18410565214970794527
3545911 37 18411422786980324956
4028521 119 18341891853188050204
4214541 1 18410575072258211974
474 4 17240772817270039100
5104073 3 18409449154960803314
5281201 14 18130797771797838988
573450 72 18187915184409881226
77779 3 18410858763512056318
9709674 26 18413113857307682198

> <PUBCHEM_SHAPE_MULTIPOLES>
298.5
9.86
1.92
0.74
8.37
0.07
0
2.64
-0.31
-2.31
0.03
0.58
0.04
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.147

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3828
  -OEChem-09031415243D

 31 33  0     0  0  0  0  0  0999 V2000
    1.7802    1.4914    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.1406    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -2.7525   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.7786    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -2.5335   -0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.6509   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.7172   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.7335    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -1.3985   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.6613    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    1.4274    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.3272   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -1.0864   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8543    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.4653   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    0.0748    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    1.7846    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -3.5600    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    3.5449   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -2.0769   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.9331   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.2992    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    2.3005    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    2.5369   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    1.2598    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -3.5463    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -3.2207    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -4.5877    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    4.5659   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    3.5816   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    3.1442   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3828

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.16
10 0.14
11 0.08
12 0.47
13 -0.15
14 -0.06
15 -0.14
16 -0.01
17 0.14
18 0.28
19 0.28
2 -0.28
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.36
5 -0.57
6 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 7 10 13 16 rings
6 1 6 8 12 14 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000EF400000001

> <PUBCHEM_MMFF94_ENERGY>
61.711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17042327139235836703
10608611 8 18339078168678393116
10693767 8 15681125795302861766
10967382 1 18411701027530182990
11132069 177 18272082829364529520
12382932 28 18339643459483754546
13132413 78 18196373851494524148
13140716 1 18339086982199009795
13380535 76 18340203093796516518
14223421 5 18266742389481738868
14790565 3 18338814419190663657
15042514 8 18265049313927803714
15196674 1 18412545426679929199
15536298 74 18273216383013811342
16945 1 18338523044160289548
193761 8 17906452121769490881
19591789 44 18410858797349977483
20510252 161 18342738498669242944
20588541 1 18340770454496338264
20739085 24 18120687714940964025
21029758 27 18117846714159612109
21267235 1 18412835689223414326
21421861 104 17900544476174700939
21501502 16 18196937677658157920
2334 1 18411701014977661927
23402539 116 18270952561285893535
23419403 2 15810223324984517355
23463225 33 18410293622587243829
23558518 356 18118692019230953289
23559900 14 18271525313151567926
238 59 16528038279866141869
2748010 2 18411422817076841951
335352 9 17907581328769535837
34934 24 18339634645999710463
350125 39 18266745684154535336
43471831 8 18335981952524536659
5104073 3 18411982459546711131
589210 1 17905886977019320013
7364860 26 18271808969734268654
8809292 202 18337394941215214738
9709674 26 18270687583674627918

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
5.52
3.79
0.68
1.92
0.21
-0.01
-1.4
-0.12
-0.58
-0.02
-0.02
0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.533

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3827
  -OEChem-09031415243D

 41 44  0     0  0  0  0  0  0999 V2000
    2.3054   -3.2801   -0.1027 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.1778    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.0568    0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -0.0426   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -1.2498   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.2645   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.2093    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.2088    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.1266   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.1643   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -1.4052   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.3988    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.0527    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -1.6921    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3701    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -0.8809    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    2.1436   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.5209   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    2.6086    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -3.5999   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    3.3423   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    3.5749   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.2749   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.2169   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.1469   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.4589   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -2.0477    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.3590    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.1725    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.1379    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -0.7762    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.9738    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -0.0389    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    0.7866    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.0997    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    1.9751   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.5332   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.8063    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -4.5500   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    4.0893   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    4.5065   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.03
11 -0.05
12 -0.14
13 0.27
14 -0.05
15 0.2
16 0.59
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.11
21 -0.15
22 -0.15
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.15
5 0.14
6 0.14
7 0.27
8 0.27
9 0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
5 1 11 14 18 20 rings
6 10 12 17 19 21 22 rings
6 3 4 5 6 7 8 rings
7 9 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000EF300000002

> <PUBCHEM_MMFF94_ENERGY>
73.0091

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18188775070853214600
10906281 52 17903892497408177116
12035758 1 17902216828929222729
12422481 6 18121466203854895832
12553582 1 18337388232085824022
12633257 1 18334289868838735979
12644460 14 18263384575903065745
12716301 132 16895657780736044082
12788726 201 17613453142108595314
13140716 1 18339361993202648771
13681431 1 18193019052534025284
14022347 108 17684935700249231853
14223421 5 18334297604238099261
14363568 33 18411139113260128456
14790565 3 18412266160039803352
14955137 171 18412271627326734834
15279307 12 17832133201617189756
15420108 30 18341604983711284452
1601671 61 18412549777909106934
16945 1 18200300027101935094
17357779 13 17691386534853707029
1813 80 18189906317962387018
19591789 44 18338516460402725420
20510252 161 17043449739815979334
20600515 1 17535176753247819212
20739085 24 18409165506857253752
21330990 113 16756926888137637385
21524375 3 17903363941352187493
22182313 1 17123365608737511802
2255824 54 18338245950060848509
23419403 2 16907742590161666784
23558518 356 16894274084039478812
23559900 14 18338529564553810015
2748010 2 17694471803568416262
3380486 145 18052230952342201303
3610482 184 16452092250568054908
394222 165 18045788041800186817
4409770 3 17326329922557199199
5104073 3 18262821631056930961
6287921 2 18342457079505864843
6786 2 16965831219686781492
7097593 13 18343019948292621195
7364860 26 18412273834681579101
81228 2 17544195973941922132
9841814 1 18041574546170892835

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
6.01
4.47
1.48
9.19
0.19
-0.2
-0.3
-3.5
-4.61
1.88
-0.43
0.05
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.026

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3826
  -OEChem-09031415243D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.5944    1.6943    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.7621   -0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -2.3545    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.7134    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.2292    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -0.3010    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.2786    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.6898   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -1.1450   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.1233   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.4107   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.1738   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.2829    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.1751    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.0190   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4242    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.0436   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.6006    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.8344   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.8679    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.2590    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.4916    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.7321    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.9720    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.2273   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7757   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    2.6152    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.2143   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.3745    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.0046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    0.4383    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    2.6323   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
7
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 -0.15
12 0.66
13 0.57
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.15
26 0.15
27 0.5
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.05
5 0.24
7 0.26
8 -0.33
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 1 2 12 anion
5 4 5 6 7 8 rings
5 4 8 9 10 11 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000EF200000001

> <PUBCHEM_MMFF94_ENERGY>
56.3545

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.907

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676210186224314374
10498660 4 17346881160563784360
11221954 11 18050857623955105605
11370993 144 17313098627493807672
11552529 35 17024318641578273490
11640471 11 18202565081379991482
11769659 78 8790881882806473991
12236239 1 18202560705103904354
12403814 3 18341896346393663883
12633257 1 16660645193297975616
12670546 177 13038900058244329192
12892183 10 17530969106805092680
13103583 49 12036591739886784541
13583140 156 18334864887608086587
13675066 3 18412263969505554130
14178342 30 16443358567566885571
14289901 80 18334576867064371635
15238133 3 17895483514177945572
15342168 16 18188215423961467044
15653759 3 16226036825887678774
15775835 57 18272370905647893252
16752209 62 17417511627433058143
18186145 218 18272381905528578270
19049666 15 16734647707683882866
193927 3 11025792064165689088
19784866 240 9295293862787115585
19862831 5 17346881143515686208
19868273 293 17561083639531779158
20645476 183 18059568109583421615
20715895 44 17838334082553641433
21033648 29 16951125046224175237
21475661 188 17751068129289336333
21524375 3 18271247239224531254
21713013 43 11600007639141550457
21756936 100 18047483498090187644
21864079 5 18265336282099373924
231179 274 18412549799378610310
23227448 37 18410575132240048191
23557571 272 15983964020652689710
23559900 14 17532390680945939583
27216 239 18260829328001961021
2838139 119 18265038168493426325
351380 180 18259701190385645085
4028521 119 17418095442252797608
4175511 318 17846497066861343933
4409770 3 15245982325642700087
465052 167 12036316939241473625
474 4 18335699477083832666
4921388 177 14692566667416629093
633830 44 18409449215522822654
76465 3 11963690949205115193
77492 1 18130500929196300750

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.4
2.04
1.42
2.86
0.29
0.03
5.32
1.22
0.26
-0.39
-1
-0.33
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.464

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3825
  -OEChem-09031415243D

 33 34  0     1  0  0  0  0  0999 V2000
    4.2053   -2.4798    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.7490    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.1844   -0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.2163    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1962    0.6219   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.4537    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.2422    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    1.5737   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -0.0360    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.1893   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    2.3574   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.0621    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.7109   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.1271    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.6431   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.0003    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -1.5403   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -0.8977    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -1.6676   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.0558   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -0.2823    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.7180   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    1.0252    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4438    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -0.5452    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.8013   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    3.0986   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.5766   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.5876    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -2.1403   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -0.9972    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -2.3663   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -3.4322    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
12
2
5
3
7
8
9
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 0.4
13 0.66
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
4 0.2
5 -0.14
6 -0.15
7 0.09
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 1 3 13 anion
6 14 15 16 17 18 19 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000EF100000001

> <PUBCHEM_MMFF94_ENERGY>
58.8676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18201726145698139638
10062212 137 18272936050904797679
10618630 7 18412544288566460218
11118852 30 18060140967889309918
11578080 2 18270099301978416177
116883 192 18187357680174590317
12363563 72 17749388127071595144
12403259 327 16773792576205715587
12553582 1 18410016567158196325
13083527 12 18114164364204011736
13257819 101 15359106099789869260
13544653 18 18341604923602620331
13583140 156 17345455038501782416
14178342 30 18198339559642322416
1420 369 18412542106691782762
14341114 328 17346026896348874248
14787075 74 17558257989391182056
14848160 33 17967810569773275186
15099037 8 18411706456411251201
15342816 4 17773318039972789653
15375462 189 18201165472039863609
17818456 19 18198353857720962769
1813 80 18259984859805560636
18186145 218 16081360895514192461
19141452 34 18122910819629615096
20291156 8 18411702066949373855
20361792 2 18040721329189712372
20626108 58 18189033434610529091
20645477 70 17895761814867557257
20671657 53 17676478449860601545
20693207 138 16516263945114708361
22079108 93 17773581897558382192
2255824 54 18048322428981928277
22646028 28 18412547617282256595
23114952 82 16660937697629286308
232386 152 17846218925011454365
23402539 116 17823136731712974194
23559900 14 17988921146003597432
23598291 2 18262818275569529593
4463277 69 18412823560314619238
46194498 28 17459463523919009495
5281201 14 16950558943621930981
6442390 28 11599429369055946636
6992083 37 18123768464442937817
7064713 232 17775005635486701915
77492 1 18269007529923210113
7970288 3 18187365381067335162

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
8.39
2.54
1.42
3.39
0.2
0.18
5.88
1
-1.85
-0.79
0.08
-0.46
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.42

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3822
  -OEChem-09031415243D

 51 54  0     0  0  0  0  0  0999 V2000
   -8.2678   -2.3580    0.7787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.7806   -1.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.9137    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.1565   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.0271    0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    0.5849   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.5883   -1.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.6854    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.8643    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    2.5014   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.1170    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    1.6763   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.3055    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.8080   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.2704   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -0.0369   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.4697    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.0592   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    0.4069    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -1.2309   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.2338    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.7421   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.3841    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844   -2.0220   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.3919    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.4113   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -1.5985    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -1.0601    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -1.5689    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    2.4101    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.1452    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5539    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    3.3322    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    2.9638   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3465    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.6958    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    0.9400   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    2.4027   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.4850   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.1914    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    2.0559    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    1.7702   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    1.3520    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.5746   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100   -0.9751   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.0534    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -2.9682   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.0040    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   -1.8126   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526   -1.1841    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -2.0885   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3822

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
232
83
241
266
123
132
150
279
114
44
165
173
103
238
221
82
274
237
9
46
267
196
254
294
125
216
97
162
183
217
142
20
239
288
61
181
155
128
280
175
293
289
29
4
43
151
105
193
8
240
145
27
5
242
99
96
187
185
51
203
270
167
256
226
176
261
262
102
186
104
159
129
101
260
28
26
210
282
250
33
15
276
36
154
117
54
134
164
269
253
268
191
137
23
147
119
214
110
213
21
230
53
206
258
108
130
182
224
88
192
139
49
225
287
169
67
156
13
275
220
229
292
70
86
201
197
222
127
6
209
35
153
116
93
291
235
199
223
277
90
144
215
71
25
135
189
219
40
271
245
87
30
248
272
75
120
100
16
273
278
208
259
281
263
195
34
12
283
74
244
80
290
252
94
178
190
7
55
47
171
204
200
194
212
84
234
11
231
218
98
112
141
106
78
92
58
126
168
170
233
69
14
255
143
136
264
236
89
64
72
41
85
202
38
39
91
95
228
243
118
124
157
37
60
286
122
18
246
113
285
177
265
111
160
77
198
227
257
284
184
249
131
174
158
133
50
31
251
148
48
79
172
62
188
22
166
180
42
107
45
32
205
247
24
3
56
161
146
149
63
179
211
138
19
76
68
10
17
57
65
59
73
152
2
115
81
66
163
207
109
140
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
11 0.27
12 0.27
13 0.27
14 0.42
15 0.3
16 0.09
17 0.54
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
28 -0.15
29 -0.15
3 -0.57
4 -0.57
43 0.15
44 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
6 -0.42
7 -0.55
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
6 16 19 20 23 24 27 rings
6 21 22 25 26 28 29 rings
6 5 8 9 10 11 12 rings
6 6 7 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000EEE00000001

> <PUBCHEM_MMFF94_ENERGY>
66.8189

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14979959176863131633
10029044 110 10663283090181190035
10066227 112 11602543113176767230
10670039 82 15285351795647831837
11135926 11 18336542730089695311
11297750 10 13180815054850391768
11386260 185 15213024890033823470
11991303 11 15936979647125860235
12166972 35 17749109997743208740
12616971 3 15338826582488786408
13668630 136 18261109664516880762
13685833 64 18273213084653033968
13782708 43 18342172250417905824
14068700 675 18113902654165969293
14251764 18 13183016324684186061
14294032 229 17606676925494215861
14556957 393 16298677083446712437
14849402 71 15984241046665573816
14931854 50 14056716837867713188
15064986 266 14634864220793934885
15183329 4 15285355102661976588
15352257 5 18343302561024578739
15419008 91 18270097063936451720
15461852 350 18260831475875746020
15510800 12 18339936973032853707
1577012 14 15936402304325390469
16110190 28 15769771377455228045
16992779 147 16270217479551409776
16994733 274 10519402136182341598
190975 80 17060330859691093543
19377110 9 14692573208657017362
20105231 36 15841559566007628476
2026 5 17970063349700153218
21150785 3 15357699681987624992
21424621 283 9511467727570475861
21623969 137 16702304546396841932
21781051 124 17968106364545913499
221357 26 14779265302729520078
23522609 53 18045816487611960661
23559900 14 16371299920824574372
23576562 1 13696169434410644394
3004659 81 16732700558284774352
3178227 256 16702296859228353626
3383291 50 18341895220944258787
397830 11 17917985105123119489
4340502 62 16272206380242926236
474113 269 12540959770247665056
504579 68 15502376729169172499
5104073 3 14620212204816941602
5718773 13 18335420166385660210
58083652 198 16701725117113361937
59682541 52 14345785046322502488
6009941 240 17845939524931651313
6328613 192 9799400148629200386
999808 66 18201718462017113463

> <PUBCHEM_SHAPE_MULTIPOLES>
556.98
24.85
1.92
1.71
0.72
0.14
0.35
18.06
-5.27
-2.67
0.09
1.46
-0.01
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.597

> <PUBCHEM_SHAPE_VOLUME>
301.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3784
  -OEChem-09031415243D

 48 50  0     1  0  0  0  0  0999 V2000
    2.6726    0.6347   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.8355    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    2.2589    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -1.8581   -2.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    0.8381    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    2.4888   -1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.8225   -1.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -3.0392   -2.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.7015    0.8132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5968    1.5991    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.9895    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.7427    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    2.4270   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.8304   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.3457   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.5576    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.5862    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    3.3182   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526    0.3450    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    2.1413   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.7549   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.9583    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -3.5939    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.4762    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.0785    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.5615   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -1.5863    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    0.9269    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.1134   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -1.1905    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    4.3661   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.0633   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    3.2339   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    3.2119   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.6009   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    1.8723   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -3.5466    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -4.6418    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.4299    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.3345    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.9190    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -0.6775    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -0.6913   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.2630   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.5299   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.5088    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -1.0173    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -1.8458    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3784

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
61
43
55
25
21
29
54
49
36
58
40
22
34
27
28
30
10
20
62
42
57
23
33
52
35
19
31
45
44
56
2
24
53
51
50
41
39
60
38
18
26
32
15
17
14
12
5
59
48
37
13
6
9
47
46
7
11
16
1
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 -0.12
11 -0.12
12 -0.14
13 -0.04
14 -0.04
15 0.29
16 0.71
17 -0.15
18 0.14
19 0.71
2 -0.43
20 0.14
21 0.29
22 -0.15
23 -0.15
24 0.28
27 0.28
29 0.4
3 -0.57
30 0.15
37 0.15
38 0.15
4 0.24
5 -0.57
6 -0.6
7 -0.41
8 -0.41
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 24 25 26 hydrophobe
5 4 7 8 15 21 rings
6 12 15 17 21 22 23 rings
6 6 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000EC800000004

> <PUBCHEM_MMFF94_ENERGY>
72.5298

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18044094558008262221
11578080 2 16446434828817472550
12035759 4 17838008798260976895
12422481 6 18057623133896927955
12592029 89 18197478658906562301
13140716 1 18334576858559384761
14178342 30 18268167395686577793
14251751 93 18271515468337387187
16945 1 18271242703485800833
19591789 44 18408039615471689602
20691752 17 17898885502138764835
20905425 154 17975692788544608252
22182313 1 17899145923312767729
23419403 2 17910415908152656647
23559900 14 17467340132746259146
2748010 2 17972607580587363633
465052 167 17969236688257943307
5265222 85 18336260168865956818
59755656 215 18338522945898508817
81228 2 17836625784579521704

> <PUBCHEM_SHAPE_MULTIPOLES>
511.36
6.02
4.15
2.11
1.55
1.03
0.7
-1.15
-2.6
-0.02
1.48
-0.12
0.72
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.586

> <PUBCHEM_SHAPE_VOLUME>
284.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3783
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
   -2.2886    1.8602    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.6484    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253   -0.9927   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    0.6430    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.0078    0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081    1.0918    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1430   -0.3628    0.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1500   -0.8251   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.5322   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.3290    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.2585    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    0.9396   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.3736    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    0.4244   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.8888    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -0.4898   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.3309    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.9953    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -1.3196   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    1.3250   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.9901   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.3323   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.6368    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.7890   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -1.0017   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.2583   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.1495   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.2577   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -1.7506   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.9656   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.9579    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.9724    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.6707    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.8672    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.6502   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.6856    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.2042    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053    0.7430   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288   -1.5983    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    1.7940    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -2.3527   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.3535   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094   -1.7631   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408   -0.6087   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950    0.5887   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3783

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
139
84
181
63
23
183
40
136
158
86
56
112
75
9
28
89
123
134
173
128
142
12
100
178
81
2
177
126
50
69
160
129
46
66
16
115
10
127
117
6
110
113
45
103
72
145
85
131
101
168
96
124
99
104
88
157
135
74
14
138
64
166
133
77
35
71
5
13
125
151
53
78
48
179
137
97
105
162
37
159
82
19
3
68
21
30
176
108
73
8
80
147
132
65
163
144
154
49
11
98
119
62
170
94
91
153
149
148
114
27
43
164
167
34
67
171
95
143
93
25
175
52
107
39
33
22
55
76
180
118
31
106
26
122
18
146
152
61
36
109
54
102
59
57
29
42
169
17
60
41
130
172
4
7
24
90
150
20
70
141
161
32
165
92
83
15
116
51
140
58
38
174
156
44
182
155
111
47
121
87
79
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.28
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
26 0.36
3 -0.53
35 0.15
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
45 0.15
5 0.27
6 0.42
7 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 17 18 19 20 21 22 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000EC700000001

> <PUBCHEM_MMFF94_ENERGY>
59.5197

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18269557148736469158
10087517 78 14345785020911538319
10299344 5 16988846085499429278
10595046 47 18271529702465524888
10638233 991 17561366222863695584
10968037 39 17967812756744929139
11089746 13 13984665871006338700
11101153 10 18412830204656367616
11315181 36 18187368736158595601
11524674 6 14045738244645886477
12166972 35 16773797013249720456
12236239 1 18410855438764335504
125118 31 8430317948215702542
12516196 113 17749106690401742573
12616971 3 10951755379346665440
12730499 353 18334017181882187610
13288520 33 17561361782157173953
13533116 47 16415484805842700790
13631057 29 17822014263617247275
13673619 4 16128653050571090457
13685833 64 13973963208148106494
14123256 10 17530965791227541843
14251757 52 15068631517658817932
14251764 18 14764623131898983954
14251764 46 16486976198061619654
14528608 73 17821727217592705688
14933364 13 18334013886924560836
15183329 4 17632577145787575574
15348495 7 10807634710739558894
15716309 27 16988843882434322893
1577012 14 18341056212109708120
15849732 13 18333731333742156966
17093844 174 8646766686684002677
18335252 98 18335145314491581090
18681886 176 17967531319705668425
19489759 90 16153426138693565901
2026 5 16414092772898737134
20281389 69 8935002568308898663
20554085 129 15068612829534283424
21095086 128 17988926677721073038
21150785 3 18333168379493722350
21267235 1 18202002149118070889
21315759 40 16988846098505591927
221357 26 18342738512245215232
22224240 67 16153706539727843354
2297311 6 17632296761368717177
23035841 295 16272207496359384119
23081809 10 18131354068577828592
23198884 109 16917069974980771355
23424782 7 18261677076862370379
23522609 53 16772975720797459480
23559900 14 17822007666357556353
246663 6 17203611506020860559
2767999 5 14634868652124017996
300161 21 13045943499276908896
34797466 226 18411704300759590404
4325135 7 17967814959266787990
4339292 15 13551486899832925385
5207 217 18040998453306309322
5486654 2 17240483610772044474
59755656 215 18040997328230872282
59755656 520 17676482878046256826

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
21.98
1.36
1.17
9.73
0.06
0
-0.4
-6.77
0.29
0.18
-0.43
-0.04
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.912

> <PUBCHEM_SHAPE_VOLUME>
245.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3775
  -OEChem-09031415243D

 59 60  0     0  0  0  0  0  0999 V2000
   -0.1974    0.6454   -2.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.2165    0.3701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.5082   -2.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.3276   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.5813   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -1.6833   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -0.4789    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.1439    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.0661   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    2.0328    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -0.0394    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -2.5025    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -1.7633   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.0000    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    1.3896   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.2413   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -0.8166   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    1.8899    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -1.9401    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    2.0761   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -1.6526    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.1955    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.7761    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    3.3817   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.6323    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.9414    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.3680   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.3534    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.5612   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -2.0631    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -0.4750    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -1.4405   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -0.6694    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.6093    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    0.8923    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.6002   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    2.5278   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    2.2087    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    0.5744    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -0.0275    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -1.0323    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -3.4254    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.9798   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.2639    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.8167   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.4601   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -1.2464   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.0929   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    1.3368    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.1164    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    1.6746   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -2.2858   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.7171   -3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685   -1.5465   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    3.6296    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -3.5393    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    3.9618   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -3.2844    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    4.9572    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3775

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
8
4
5
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
14 -0.14
15 -0.14
16 0.57
17 -0.15
18 -0.15
19 -0.15
2 -1.01
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.8
4 0.5
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
52 0.37
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.5
8 0.5
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 donor
3 5 10 11 hydrophobe
3 6 12 13 hydrophobe
6 14 17 19 21 23 25 rings
6 15 18 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000EBF00000001

> <PUBCHEM_MMFF94_ENERGY>
166.8898

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 16748212747323887299
10366900 7 18341884221231424202
10906281 52 18202013092885262205
11578080 2 15981772552613487427
12173636 292 18189893110974764829
12403814 3 17917990615650114062
12516196 113 18266742566029624627
12553582 1 18198892802663764270
12633257 1 17829321398535414362
12788726 201 18335973208176499899
12930653 34 18410575046462411242
13004483 165 18408881862906409923
13134695 92 18196371653267405421
13149001 5 17194071915320360855
133893 2 15938410128579485588
13544653 18 18115030843316435635
14081887 123 18335421274503248474
14178342 30 18261105224027164034
14223421 5 18411984663244637210
14468879 13 17773018779188274900
14787075 74 18119248621312297322
14955137 171 17694523815031371195
15131766 46 16341998018107561600
16945 1 18259705592742824359
17349148 13 13695853836451010114
17980427 23 17702405007959766003
20510252 161 18408882927931230947
20600515 1 17751085923069824202
21033650 10 14057826163928822846
21524375 3 17624121707711743377
22182313 1 17845943922824668326
22907989 373 18202281364246314317
23227448 37 18337953376878614948
23419403 2 17465916651988027037
23557571 272 18410293614297872656
23558518 356 18336834065377205715
23559900 14 18337386054880322018
23598288 3 18271515395433609014
283562 15 18334576858215857354
3380486 145 18201442519253744311
3493558 16 17967810608924289261
35225 105 17905360375458365627
3886686 26 17757518921333989578
392239 28 18265054819896282738
4340502 62 17764033467910742473
474 4 17481986727097788105
497634 4 18040152916559818606
5104073 3 18339069399235779834
6004065 56 18051404369271290587
81228 2 18262248745952557657
9709674 26 18340486664754158462
9981440 41 17700957865193458990

> <PUBCHEM_SHAPE_MULTIPOLES>
519.24
7.92
4.13
1.8
7.58
2.96
-0.8
-2.6
1.6
-4.23
1.27
-0.21
-0.25
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.097

> <PUBCHEM_SHAPE_VOLUME>
293.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3762
  -OEChem-09031415243D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.0291    0.6132    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -2.0850   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1895   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.3099   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.4809   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -0.0676    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2996    1.9634   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.0819    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.0012    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.5081   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.9587   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -1.2209    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.0829   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    1.1385    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.0225   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.1988    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.1183   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.0595   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.1278    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0901   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5854    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.8992    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.4586    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    3.5317   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9005   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    2.5356   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.9622   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5550   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.0983   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6127    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.2613    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -0.9058   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -1.9689   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.9917    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.4208    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.0940    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.7825   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.0512    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
45
56
30
33
39
54
52
35
46
13
15
42
41
49
36
50
32
2
51
26
47
20
53
44
17
31
38
24
48
3
40
9
29
27
43
22
11
25
16
1
55
37
12
34
7
21
28
6
19
18
14
10
23
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
00000EB200000004

> <PUBCHEM_MMFF94_ENERGY>
33.6667

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 18260830453272921660
12403259 415 18271795861710580240
12932764 1 18188210875348292954
13705890 14 18271804588883184562
15375462 189 17632013156061905643
16945 1 17917130784667133656
17357779 13 18189878955242722389
17834074 16 18343584044659425535
17844478 74 18410853278532799229
1813 80 18187652457160368717
18186145 218 18265336101625812144
18522851 268 18410569570120431980
187816 3 16950562216260299355
19141452 34 18271527598032055823
192875 21 16732987543767524420
19433438 38 18408882915304804614
200 152 17989490735818027258
20645477 70 17988075591264984119
20871999 31 18114450224405206775
21501502 16 17750502980174898536
21524375 3 16811787102615660293
21713013 43 18340211795357761854
22802520 49 18268136583211374796
23402539 116 17749101201538812020
23557571 272 18260545623731651501
23559900 14 18051120399161070338
2871803 45 18335414669075746519
3268164 11 17749102279485907077
58051976 100 18192715540249196767
6049 1 18411692158449467293
81228 2 17967816024883160753
83771 10 18272652385083134067

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.91
2.19
1.28
0.86
0.7
0.1
-3.12
-0.66
-1.22
-1.15
-0.49
0.35
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.336

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3759
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
    4.4542    1.2027   -0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.7312    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.1314    0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.4594    0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.1503   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.5282   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.2620   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -0.9653   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.2404    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.1234    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.5508    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.2144   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    0.9914    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.9310    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -0.0428   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.2360    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -0.1708   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.0078   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.5957   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.6604    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7368   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    2.2003    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    1.4308    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.9932    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   -2.1702   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.7529    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -0.4300    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.4478    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -1.2075   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.1494   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3759

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
49
4
6
21
43
12
45
7
29
32
30
39
42
31
41
27
25
11
8
2
33
24
51
3
28
36
34
26
5
35
40
46
19
13
44
38
48
16
14
23
15
22
20
37
47
50
10
9
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.02
10 0.2
11 0.72
12 -0.15
13 -0.15
14 -0.15
15 -0.04
16 -0.15
17 0.18
2 -0.57
20 0.36
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.64
4 -0.42
5 -0.41
6 0.41
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
5 1 5 10 14 15 rings
6 7 8 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000EAF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1811

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411699897953868612
10912923 1 18335416846597363473
10968037 39 18335420175861733727
11287383 113 18409450301479388360
11315181 36 17917713517756846209
12091667 2 17967816033293396425
12107183 9 17619631280959540833
12236239 1 18272371966483813736
13167823 11 18411979144027376839
13288520 33 18272931644436799783
13533116 47 16588012482239004736
14123238 8 17603586322349709425
14123256 10 18040997353815806247
1420 363 17676492743659260915
14528608 73 18335702766775690820
17834072 33 18341893008797802021
17834076 25 18040436589831862082
17844677 252 17418376917335211617
19489759 90 15482673468621269899
200 152 18413951680645622753
20645477 70 18336265627089180514
21054139 6 18336259132465723583
21150785 3 18343311375404661972
21267235 1 18341334478977638515
21709351 56 18334852822775881541
2297311 6 17775289365727145417
23035841 295 18272652337485195715
23402539 116 18412260631778083340
23402655 69 18410290268238878192
23536379 177 18202284688808762568
23559900 14 18060128886056336609
26918003 58 11672059757122237863
300161 21 18335412448914861765
3004659 81 18271528611596813038
314173 85 13901913318717116130
3545911 37 16877946035813421410
4214541 1 18343019978420728121
42788 4 18412826884513797868
4325135 7 18407759235627132887
4990 188 18131355202327888230
542803 24 18113617876327050769
54446538 1 18413388739287806829
59755656 520 17603584149139183794
7062679 117 18335984250775138451
7495541 125 17703505592543544536
77779 3 18413106147972617761

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
15.92
1.28
0.75
4.36
0.11
0.01
-0.06
1.52
-0.55
-0.03
-0.15
0.06
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.232

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3748
  -OEChem-09031415243D

 26 26  0     0  0  0  0  0  0999 V2000
    0.4455   -1.6818    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.2441    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.5047    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    0.4888   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.5397   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.3758   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.3642   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.5261    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1709    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.1517   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1277    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.7701   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.4072    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5828   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.8465    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.2307   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.4330   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.1735   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    1.0364    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.5932   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.6628    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.4416    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.1789   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.9219    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.4908   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4088    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
6
5
9
10
8
2
3
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 0.16
13 0.16
15 0.36
2 -0.64
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.42
4 -0.62
5 0.27
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
3 5 6 7 hydrophobe
6 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000EA400000001

> <PUBCHEM_MMFF94_ENERGY>
22.9984

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.916

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17704070715892822660
12251169 10 8286199444250318986
13705890 14 17275387599301516542
14943859 89 18408042909563672000
14993402 34 17821725069750381060
15775835 57 18187363212065683944
18186145 218 18271254845669322824
19107657 47 15791724209377395012
1986462 14 18272370879872756341
200 152 15698004024474716680
20201158 50 17632583759899944310
20279233 1 17704075101128168078
20281407 28 14476958969459119811
20300324 65 18342737450728481133
20361792 2 13326850015580338907
20645476 183 17967530211519982827
20645477 56 18272936003180226561
20645477 70 16988289677134647734
20671657 53 16056891217008968456
20871999 31 18131058373228268615
21501925 9 9078818680874365761
22169311 14 12107786319805728660
22485316 2 15052013459264996325
23402539 116 18411411822229680644
23557571 272 18131074865200986813
23559900 14 18343580764153607768
2748010 2 17906157805104335539
449060 50 12396299257682137594
57096353 35 18336252514295173431
57812782 119 17846500344005851628

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
7.8
1.3
0.98
4.87
0.05
0.17
-1.28
1.88
-0.86
-0.1
0.53
0.2
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.072

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3742
  -OEChem-09031415243D

 64 65  0     0  0  0  0  0  0999 V2000
   -4.4978    2.7657    2.0059 I   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282   -1.4936   -1.0461 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -1.6748   -0.9492 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.8437   -1.2503 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.3721    2.4840 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -2.1614    0.1160 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.5973    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.4535   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -2.3931   -2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6769    2.6106    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.3914   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.7641    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    0.9512    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533   -2.8674    2.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9494    1.0864    0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    1.8986    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.3079    0.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    1.5053   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -3.7114   -0.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    0.4735    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.4018    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    1.0113    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.2834   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -0.6739   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.7455   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5325    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.9663    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.2207   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    2.5262    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.9850   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.6843    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -1.4486    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.9960    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7037   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6446    0.5804    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932   -2.4886   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822    2.1105   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.6951   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    2.0702   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451    2.6372   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -2.7256    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896    1.1454   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -4.9875   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    3.5076   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    2.6774    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    2.1397   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    1.2454    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6532    0.2598    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899   -0.2463    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.4084    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    1.7120    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    3.0182   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.2760   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    3.1931   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4995    3.3146   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    1.8222   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -3.7145    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3545    0.1696   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    1.5881   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -5.3060   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -5.7104   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -4.9062   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -4.6182    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    0.3603    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  2  0  0  0  0
  8 34  2  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 38  2  0  0  0  0
 12 41  1  0  0  0  0
 12 63  1  0  0  0  0
 13 42  1  0  0  0  0
 13 64  1  0  0  0  0
 14 41  2  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 46  1  0  0  0  0
 17 26  1  0  0  0  0
 17 34  1  0  0  0  0
 17 47  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 51  1  0  0  0  0
 19 36  1  0  0  0  0
 19 43  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 28 38  1  0  0  0  0
 29 34  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 37 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 52  1  0  0  0  0
 39 53  1  0  0  0  0
 40 54  1  0  0  0  0
 40 55  1  0  0  0  0
 40 56  1  0  0  0  0
 42 58  1  0  0  0  0
 42 59  1  0  0  0  0
 43 60  1  0  0  0  0
 43 61  1  0  0  0  0
 43 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3742

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
76
18
55
68
75
62
47
56
59
45
25
36
29
51
14
38
65
5
60
23
42
44
69
27
64
35
10
41
66
43
19
61
71
73
49
34
46
15
39
30
6
28
67
72
20
1
50
22
12
8
21
26
48
74
7
63
3
16
32
37
24
70
40
17
2
58
33
52
53
31
57
4
13
11
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.08
10 -0.57
11 -0.57
12 -0.65
13 -0.68
14 -0.57
15 -0.48
16 -0.73
17 -0.55
18 -0.73
19 -0.73
2 -0.08
20 0.12
21 0.09
22 0.08
23 0.09
24 0.08
25 0.08
26 0.12
27 0.54
28 0.09
29 0.36
3 -0.08
30 0.08
31 0.08
32 0.09
33 0.08
34 0.57
35 0.3
36 0.54
37 0.57
38 0.54
39 0.3
4 -0.08
40 0.06
41 0.63
42 0.28
43 0.3
46 0.37
47 0.37
5 -0.08
51 0.37
57 0.37
6 -0.08
63 0.5
64 0.4
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 13 donor
1 14 acceptor
1 16 donor
1 17 donor
1 18 donor
1 19 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 12 14 41 anion
6 20 21 22 23 24 25 rings
6 26 28 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
00000E9E00000009

> <PUBCHEM_MMFF94_ENERGY>
187.7452

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18269260408902253767
11135926 11 17894348912862260458
117089 54 17979917443285700247
12144603 126 18410016524177400808
13782708 43 16271355439615817591
13811026 1 17967538951862508424
13947947 19 18342734109681677623
14394314 77 18408606967735499237
15001296 14 18340197604543046898
15064981 113 18056748846576223245
15183329 4 18343585110249333977
15276724 80 18040714728121014757
15328829 1 18336840731193368493
1577012 14 18410290303083893819
19304144 158 12396564248505956891
21772528 278 17603591833236778699
21781055 127 17631180693681486177
23516275 137 18196678227263880979
23522609 53 18194710114714904112
23559900 14 17489303144400573913
335507 130 17967817162901821228
3383291 50 16630234888777241047
44802255 64 18408321061301475237
4625314 4 18272650186424420972
49967989 163 17988937681675101101
5085150 59 17703498944820621343
6691757 9 17703801314844453059

> <PUBCHEM_SHAPE_MULTIPOLES>
884.67
28.57
4.44
2.26
17.49
3.35
-0.64
-6.54
7.18
-3.56
0.82
0.31
0.97
-7.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1736.582

> <PUBCHEM_SHAPE_VOLUME>
546.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3741
  -OEChem-09031415243D

 57 57  0     1  0  0  0  0  0999 V2000
   -2.9336   -1.6489   -1.0025 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.5564    0.5964 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    3.6753    0.0917 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    0.9654   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.4888    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -4.8191   -2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.8744    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.9135   -1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -4.6689    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367    1.6139    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0973    1.1725   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.7030    3.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -2.6335   -0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.9990   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.7578    0.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2339   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.8725    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.8359   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.5561   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.5195    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.3087   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.5502   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.7212   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    2.4178    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.6220    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.5574   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    1.7993   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7625    1.4520   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2553   -3.4345    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -4.1718   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    2.5559    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    2.1487   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.7392    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -3.9402   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -2.5622   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    3.3330   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    3.3913    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    2.9173    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.1853   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.1265    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5423    0.8884   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    1.7475   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.4173    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -3.5924   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.9474   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    3.1998    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    3.1608   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4111    2.6369    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    2.8887   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.1207    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -2.1242    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.4810   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.0454    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -5.3618   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    2.1234    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9422    1.6440   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -3.2211    3.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 27  1  0  0  0  0
  4 52  1  0  0  0  0
  5 28  1  0  0  0  0
  5 53  1  0  0  0  0
  6 30  1  0  0  0  0
  6 54  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  2  0  0  0  0
 10 31  1  0  0  0  0
 10 55  1  0  0  0  0
 11 32  1  0  0  0  0
 11 56  1  0  0  0  0
 12 33  1  0  0  0  0
 12 57  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 42  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 21 30  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 27  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 27 31  1  0  0  0  0
 27 40  1  0  0  0  0
 28 32  1  0  0  0  0
 28 41  1  0  0  0  0
 29 33  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3741

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
26
21
30
6
39
13
34
42
41
29
4
18
32
23
5
2
38
37
40
9
36
27
8
20
22
28
3
31
11
33
25
10
16
24
7
14
19
17
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 -0.68
11 -0.68
12 -0.68
13 -0.48
14 -0.73
15 -0.73
16 0.12
17 0.09
18 0.09
19 0.08
2 -0.08
20 0.08
21 0.3
22 0.08
23 0.3
24 0.3
25 0.54
26 0.54
27 0.28
28 0.28
29 0.57
3 -0.08
30 0.28
31 0.28
32 0.28
33 0.34
4 -0.68
42 0.37
43 0.37
5 -0.68
52 0.4
53 0.4
54 0.4
55 0.4
56 0.4
57 0.4
6 -0.68
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 hydrophobe
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 14 donor
1 15 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 16 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000E9D00000001

> <PUBCHEM_MMFF94_ENERGY>
115.4624

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18410854369212652925
102385 1 17761489192928561557
11991303 11 18041002894339384182
12160290 23 17831550408772448996
12597179 24 18409736165902314442
13140716 1 18339346492475507313
13692114 37 18270669995334806938
14790565 3 18411140195012086528
14866123 147 18265334095585999715
15064986 266 18191309476106330180
15131766 46 15215013984579404412
15927050 60 18410571811993698490
22224240 67 18408039628663046441
23559900 14 17768803175205610977
3411729 13 18338514132609675961
350125 39 18410851070729938901
4058900 60 18262242118861017001
4408954 64 16375536485323888515
59755656 520 18260823842970261776
6669772 16 18271811194168379198
6673363 416 17257654418541933866

> <PUBCHEM_SHAPE_MULTIPOLES>
647.16
13.98
6.32
1.67
3.08
7.17
0.51
-18.36
-0.73
-2.46
-0.42
0.01
2.43
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1257.784

> <PUBCHEM_SHAPE_VOLUME>
399.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3739
  -OEChem-09031415243D

 48 49  0     0  0  0  0  0  0999 V2000
    3.5657    0.3083   -2.6174 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.3595   -1.5839 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -1.5392    2.9286 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -3.1244    1.2854 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    4.1536    2.1429 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    2.3411    1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -2.9181    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -3.1819   -1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    3.7344   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    3.7243    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    3.3715   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    3.4021   -1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.6253   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -1.5731   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -4.6891   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.8585    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -3.9843   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.4437   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.7976    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.7305   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -0.3193    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.6719   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.7057   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.6650   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.0592    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.1285    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.9910   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    1.5456   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    1.2262    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -0.2480    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    2.2512    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    1.0890    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    3.0741   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9500   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -5.5888   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -5.0346    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -2.9786    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -4.4601    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -3.6787   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -4.6995   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.7764   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -4.3294   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.6387   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -1.1495   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.4292    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.6045    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    4.4592   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    4.6651    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
  9 47  1  0  0  0  0
 10 34  1  0  0  0  0
 10 48  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3739

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
39
254
223
161
27
224
194
102
256
128
158
55
143
88
24
17
12
96
155
1
216
198
193
75
260
28
108
252
180
40
134
215
245
187
191
94
176
185
181
47
22
7
20
160
82
72
240
46
2
197
251
157
100
220
8
218
44
131
29
105
151
178
154
208
74
247
213
164
118
133
239
30
225
114
206
231
127
45
62
233
51
173
50
87
31
130
150
9
262
84
221
228
190
99
214
222
146
33
95
129
192
186
139
204
136
58
69
212
165
59
232
25
11
93
210
19
26
189
140
81
261
229
61
217
92
115
122
152
265
149
159
144
163
35
14
48
60
132
153
4
234
123
5
37
166
219
207
248
156
264
201
90
172
211
57
244
89
141
13
230
79
183
184
21
16
66
170
78
124
97
168
259
67
182
49
196
148
68
64
137
255
76
109
117
250
249
177
195
53
126
258
167
138
145
113
112
267
18
205
70
243
73
241
111
171
80
107
23
226
56
54
121
188
242
203
199
175
86
120
209
253
227
135
235
119
174
42
85
179
91
266
238
202
32
77
38
263
63
257
104
15
162
43
6
103
237
41
52
147
142
106
246
36
65
98
10
83
169
236
101
71
200
34
116
125
110

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.65
11 -0.57
12 -0.57
13 -0.55
14 -0.55
17 0.06
18 0.06
19 0.57
2 -0.08
20 0.57
21 0.12
22 0.12
23 0.08
24 0.08
25 0.08
26 0.08
27 0.09
28 0.09
29 -0.15
3 -0.08
30 -0.15
31 0.08
32 0.08
33 0.63
34 0.63
4 -0.08
43 0.37
44 0.37
45 0.15
46 0.15
47 0.5
48 0.5
5 -0.08
6 -0.08
7 -0.57
8 -0.57
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 34 anion
3 9 11 33 anion
4 15 16 17 18 hydrophobe
6 21 23 25 27 29 31 rings
6 22 24 26 28 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000E9B00000003

> <PUBCHEM_MMFF94_ENERGY>
137.6757

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18124584284848388315
10670039 82 18123469651157805572
10842077 115 18266433508456479877
11059048 146 18267868457193038590
12788726 201 17980751959361588447
12925494 130 17548413709954261361
13617811 41 17978505666075804343
14068700 686 18267594683451827523
144659 178 17620199732803523596
150020 26 18194397792833673311
151778 21 18412829062099127299
161222 10 17757278445882743564
16992727 255 18265073409205680660
17921350 177 17680973103160563910
19311894 1 17473547331652806214
20764821 26 18270663321018984415
21133410 127 18040720255243083812
23559900 14 18120091685075276861
469060 322 17618505823319376523
46939830 39 17975426724243119022
50150288 127 15222646896639791630
50677037 204 17257652747028639004
508180 173 18268733687567536738
5252454 2 18201723997971378315
550186 7 17407952654325690428
550186 83 17611176062333125714
5776283 40 18264791946866192038
581034 39 18266732679041035976
6287921 2 18408602586683688702

> <PUBCHEM_SHAPE_MULTIPOLES>
726.14
11.65
7.08
2.45
10.31
2.18
0.53
-9.3
1.54
-2.17
-0.02
-2.23
-0.56
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1403.05

> <PUBCHEM_SHAPE_VOLUME>
454.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3735
  -OEChem-09031415243D

 29 29  0     1  0  0  0  0  0999 V2000
    0.6282    3.1703    0.3943 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -2.7957    1.0462 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.0803   -0.7890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.4188   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.4722    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.8487   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.5273   -0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0457    0.4556    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.3654    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.1225    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.8813   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    1.4435   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.1408    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.2093    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.8225   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -1.5274    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.5116   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.9972   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.2449    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.3851    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    2.3840    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.9499    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.8236   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    2.1283   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    0.4740   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.5681    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -2.3227   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.6104   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    2.8169   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
28
25
23
16
5
10
6
20
3
19
26
24
18
8
14
7
9
21
17
12
13
27
4
11
22
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.14
11 0.66
13 0.08
14 0.08
15 0.1
16 -0.15
17 0.08
2 -0.08
26 0.15
27 0.5
28 0.4
29 0.4
3 -0.08
4 -0.65
5 -0.57
6 -0.9
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 12 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 11 anion
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E9700000001

> <PUBCHEM_MMFF94_ENERGY>
67.9869

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412819166748048698
10756046 5 18342731970466321261
10967382 1 18337953359592757185
11401426 45 18411417276906581778
11680986 33 18196376046781572464
116883 192 18127700327198913716
12788726 201 18195251014537517776
13140716 1 18338229371360446768
14911166 2 18336274440340485662
14993402 34 18200308810552888853
15196674 1 18411139155872087308
15775835 57 18335140856251762959
16945 1 18122901190291624194
18186145 218 18261106366103206342
19862831 5 18272929401709640149
20645476 183 18339919325439242807
20871999 31 18410014333780607062
21029758 11 18341616971777403864
21267235 1 18341341019511366259
21634736 98 18413673504652266172
221490 88 18266466579772853994
22802520 49 17978512258138167843
2334 1 18410290336942427001
23402539 116 18410854322711090142
23402655 69 18337675221979825660
23419403 2 15160906174877121695
23557571 272 17630887097816188784
23558518 356 17827916552828539825
23559900 14 18342177761599314256
25 1 18188207594109524611
2748010 2 18195544786089875754
2871803 45 18337099181404189367
3060560 45 18335696083743261783
3084891 72 18337675200763686002
34934 24 18339916000791203048
7832392 63 18412821365665692201
81228 2 18126584344440246328
90525 40 18131068191201805543
9709674 26 18267586999248822142
9981440 41 17478874435208352080

> <PUBCHEM_SHAPE_MULTIPOLES>
368.94
7.36
3.26
1.08
1.82
0.8
-0.05
0.08
-3.1
-0.19
0.77
-0.22
-0.29
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.413

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3730
  -OEChem-09031415243D

 60 60  0     1  0  0  0  0  0999 V2000
   -2.9545   -1.9438   -0.5144 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.9844    1.1155 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.7416   -0.3363 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1565    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -4.4094   -2.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -4.3738    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.4649   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    0.2013    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.5447    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    1.4236   -1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    2.5964    0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3786    0.3833   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -2.4811    0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    2.3426   -0.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.5941    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -3.2958   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.1006    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -3.4921   -0.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3385   -0.6039   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.2244    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    0.7691   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.1486    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.6453   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -4.3058   -2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -3.1524    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    2.0680    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    1.2974   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    3.2103   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    2.0900   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.4637   -0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0971    0.9747   -0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4884   -2.3071    2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    3.3778    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    1.4937   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -2.8168   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -4.2727   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -2.5426   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -5.3214   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -3.8286   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    4.0033    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    3.6692   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    2.7267    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    2.7146   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.9330    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    0.2863   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.9063   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    1.4467    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -2.9591    3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.7158    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -1.6483    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -3.5524    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    4.1538    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070    3.8462   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747    2.1031    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    2.0827   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -4.9326   -3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.8838   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486   -0.1326    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    3.2033    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2620    0.7436   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 51  1  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  7 57  1  0  0  0  0
  8 31  1  0  0  0  0
  8 58  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 11 59  1  0  0  0  0
 12 34  1  0  0  0  0
 12 60  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 46  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 33  1  0  0  0  0
 30 44  1  0  0  0  0
 31 34  1  0  0  0  0
 31 45  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3730

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
20
28
22
23
16
35
7
34
24
6
19
29
15
11
12
13
32
17
38
37
26
39
27
4
36
10
3
18
31
8
9
33
21
2
5
14
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.08
10 -0.57
11 -0.68
12 -0.68
13 -0.48
14 -0.73
15 -0.73
16 0.3
17 0.12
18 0.28
19 0.08
2 -0.08
20 0.08
21 0.09
22 0.09
23 0.08
24 0.28
25 0.57
26 0.54
27 0.54
28 0.3
29 0.3
3 -0.08
30 0.28
31 0.28
32 0.06
33 0.28
34 0.28
4 -0.68
46 0.37
47 0.37
5 -0.68
51 0.4
56 0.4
57 0.4
58 0.4
59 0.4
6 -0.57
60 0.4
7 -0.68
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 14 donor
1 15 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000E9200000001

> <PUBCHEM_MMFF94_ENERGY>
121.4462

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18336262431206536629
102385 1 17903911163420908901
10906281 52 18335421313353087466
12160290 23 17614531041270397064
12597179 24 18336550503041140482
13140716 1 18336811053179992881
13692114 37 18196923581575187377
14790565 3 18046349901375584301
15664445 248 17976533915219471026
15927050 60 18411134779190175631
20028762 73 18051975011774500015
20642791 239 17399240746409124036
21033648 29 17986381416273481960
21133665 82 18338234990369977804
23559900 14 18055342541181074593
24771750 20 18411989039980226270
3411729 13 18335698317569354401
350125 39 18335695083190253897
5085150 59 18271235145350655298
5265222 85 18122358032117806540
59755656 215 18412266138279903157
59755656 520 18335975488620121437
6669772 16 18413674612368694222

> <PUBCHEM_SHAPE_MULTIPOLES>
667.74
14.02
6.69
1.68
13.44
5.67
0.35
-15.5
-2.34
-8.5
-1.27
-0.65
2.16
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1298.362

> <PUBCHEM_SHAPE_VOLUME>
410.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3718
  -OEChem-09031415243D

 36 38  0     1  0  0  0  0  0999 V2000
    1.8608    2.2022    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.2160    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -0.9968    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.0613   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.3273   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.9113   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.4633    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.0565   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.0187    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.2932   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4196   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7527    1.3091   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0770   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.6856   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.4271   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9589   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1196    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -1.0472    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.3443    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.0343   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -0.3377    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.7631   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -2.0029    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    1.4749   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    2.2425    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.0690   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7589   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.4095   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.8539   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    2.1921    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.6323    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.8188    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    0.4533   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.1183   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    0.2213   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -0.7113    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
13
11
2
6
5
12
14
8
7
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.2
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
21 0.66
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.5
4 -0.48
5 0.44
6 -0.14
7 0.09
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
3 2 3 21 anion
5 4 5 6 7 9 rings
6 6 7 14 17 18 19 rings
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E8600000001

> <PUBCHEM_MMFF94_ENERGY>
67.0179

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261667173554165272
10688039 33 18261112950251934012
10912923 1 17203887483080541095
11045977 3 18186805811547554603
11287383 113 17676209091229135036
12107183 9 17479742615554644450
12236239 1 17274820268070009684
12596602 18 16200424797392847874
12616971 3 18060419144694834949
12916748 109 18334859398708044488
13073987 5 18339359661209272688
13533116 47 17489590022467039966
13685833 64 18334861619206214651
13760787 5 18343579664109184549
13862211 1 18341886377384251414
1420 363 18333454230999993882
14251764 18 17917712426966943607
14341114 176 18410578387819970668
15196674 1 18340765940760276628
15788980 27 18335417971984354855
17844677 252 17240205434641648629
1813 80 17458067041141122940
19141452 34 18201717387816483663
19489759 90 16443344261125566053
200 152 18060131037956166829
20645477 70 18342454790979418894
21033648 29 18261936510473418173
21033650 10 15696906741702937296
21236236 1 18341894031412053313
21267235 1 18341056229384301670
21623969 137 18411708685599842371
21641784 216 18261408702259255876
21682296 61 18199193884303831702
220451 1 17632858633195527070
23402539 116 17918267641410179293
23522609 53 17915483733387137321
23536379 177 15195571195014174038
23559900 14 17968093144520121825
239999 70 18259706688402707026
26918003 58 18260268559923373401
3004659 81 18334011654290562134
314194 84 18343578529974204038
34797466 226 16443359666904426598
350125 39 18413672396081796480
3545911 37 18411699889959864158
4073 2 18041565831302818074
4214541 1 18340202994869843956
4340502 62 17385719210635871426
465052 167 18410860958071695542
5104073 3 18339920394906900256
7495541 125 17603873333718729724

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
14.71
1.58
0.93
3.14
0.25
0.02
-2.42
-1.58
-1.28
-0.04
1.51
-0.15
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.284

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3715
  -OEChem-09031415243D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.4605   -0.6873   -0.4755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -4.1996    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    3.0552    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    1.9022   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.4661   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    1.1175    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.7090    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -0.5348    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.2703    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.6927    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.9126    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8696    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.3224    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    3.1540    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.8304    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -2.9103    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6377    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.2091    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.0638   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.8612    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.9746   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.2748    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    0.3881   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.0381   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -5.2172   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.0632    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.7940    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -2.0918    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.1741   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    3.4082    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    3.6751   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    3.5636    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -3.4052   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.0411    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    1.2433   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.0067    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    0.2090   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -5.1361   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -5.2341    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -6.1784   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.9754   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3715

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
17
12
24
5
9
6
18
7
8
21
23
10
25
22
14
19
1
13
2
11
20
15
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.33
11 0.24
12 -0.15
13 -0.15
14 0.18
15 0.49
16 0.08
17 -0.15
18 0.09
19 0.66
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.28
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.5
5 -0.57
6 0.29
7 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
5 6 7 8 9 10 rings
6 18 20 21 22 23 24 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E8300000003

> <PUBCHEM_MMFF94_ENERGY>
75.0244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334296487504761945
10693767 8 18059852835687020950
10967382 1 18411695474137443498
1100329 8 18196648712179472361
11135609 187 18410009961657380537
11963148 33 18261103136668758171
12011746 2 18408888468434099025
12107183 9 17695636148197187025
12236239 1 17560803260362877969
12553582 1 18271794723201218669
12969540 114 18336258050281352972
13009979 54 17487052250460900139
13052359 8 18265050417734418202
13140716 1 18196924681066080128
13257819 37 18189915243437373494
13583140 156 16950564427921199568
13836976 161 18260830440066402485
138480 1 18051408470321116386
13911987 19 18335143132453126589
14617045 38 18410575119856494623
14790565 3 18339092565488611792
14863182 85 18408609162310176663
15209289 33 18130792282344727713
15475509 35 13901896809132057741
15537594 2 18202275923239623247
16945 1 18411693283847034560
17134984 74 18124849474401382911
17492 89 18123461688483948627
19427546 20 17830745610107720476
19591789 44 18266464393465662794
20028762 73 18057320798279852407
20642791 13 17552334988881723024
20645477 70 18262226717213119251
21285901 2 17749658611680832357
21344244 181 17988096551096064990
21521721 280 18268998742077407041
21781051 124 18187660136493816274
221490 88 18193835929850181107
22956985 138 17974275539648254634
23366157 5 17899982629727453610
23558518 356 17903076638020272065
23559900 14 17978212869137572235
23566358 27 18050859809844941753
2748010 2 18122904506238836096
283562 15 18343309136809738344
3178227 256 18338245967488897753
3383291 50 18339923719876900714
350125 39 18193000550031179083
3737641 26 18269284473672052015
4280585 95 17397814688449618282
458136 41 18339088090105380146
474229 33 18335702771054807936
5486654 2 18410857706480843476
58260988 647 16629708174782225798
59755656 215 18410013264782305487
6669772 16 18342461439704928878
9709674 26 17905034864424782357

> <PUBCHEM_SHAPE_MULTIPOLES>
487.9
10.01
4.55
1.04
7.86
6.93
-0.22
-3.65
-2.6
-3.84
0.41
0.27
-0.3
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.175

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3702
  -OEChem-09031415243D

 40 42  0     1  0  0  0  0  0999 V2000
    5.8085   -0.5802   -0.0632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    1.8229    0.6627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.2165   -1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.4401    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.6535    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -0.7668    0.1711 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943   -0.6089    0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    2.6466   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.4353    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4318   -0.9560    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    0.2985    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.3568   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.9474    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    1.2854    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    1.4262   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    2.3642   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    2.4344   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.3803   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.1677   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.0581   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.2567    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -2.2040   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.7750   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.0054   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.1124    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.7669    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   -1.6703    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -3.4458    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -3.2981    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -3.2685    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.0296    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.2269    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.4902   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    3.1561   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    3.2805   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8787    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -3.1693   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -2.8204   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    3.3870   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935    2.8476   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3702

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
22
10
6
14
28
26
31
4
18
20
23
25
27
8
16
30
7
24
13
1
19
29
11
3
21
15
5
9
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.14
11 -0.14
12 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.54
19 0.09
2 1.45
20 -0.15
21 -0.01
22 -0.15
23 0.18
24 -0.15
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.42
4 -0.65
40 0.42
5 -0.65
6 -0.49
7 -0.41
8 -0.98
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
5 6 9 10 11 12 rings
6 11 12 14 15 16 17 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000E760000000C

> <PUBCHEM_MMFF94_ENERGY>
62.5348

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18187640302271332074
10763959 59 18341335500900131054
11045977 3 18336830801223205431
11405975 8 18333448737963773394
11595378 159 16298382418535985029
12236239 1 15913043162834771183
12403259 118 18263356048740809136
12403259 415 18411705374026504546
12422481 6 18266715005757113136
12507560 40 18409169930404445590
12596602 18 15430619314806742589
12633257 1 17167579401391775636
12769317 202 18272925003816090560
13402501 40 18410570643762464181
13583140 156 18411704278815846382
14178342 30 17748830743290996195
14251757 17 18337954489280166521
14251764 38 18339366270790024685
15961568 22 17823423871256384852
17844677 252 18261403264175673032
17868525 174 18263075514567807706
20645477 56 18261397706978641299
20681677 76 18412544318773850975
21033648 144 18342174457962517621
21033648 29 18341602733385798464
21065198 57 18334861601636435906
21065199 12 18335145314338600235
21475661 188 18335135375963248452
21709351 56 18201716262872616846
21792934 111 18114756988645319457
21792961 116 18267600013875702222
22122407 14 17560532720288410385
22289505 5 18270401586423940966
23227448 37 18272083941697794943
23557571 272 18260278446943486763
23559900 14 18189343380957638918
4371632 12 16842728794493192489
508706 21 18334570269925604069
5104073 3 18335426729591645939
5252454 2 17986678284064314760
7808743 9 17977110385841236148
9995097 60 18411700980696953994

> <PUBCHEM_SHAPE_MULTIPOLES>
467.08
12.93
3.24
1.22
2.12
0.43
0.12
5.46
1.46
-0.33
-0.03
-0.17
0.04
2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.299

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3698
  -OEChem-09031415243D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.1581    0.6365   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    1.5130   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.9107    0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -0.1678    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.1559   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.0439   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.9820    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.3575   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -0.8794    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.4783   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.1336   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1158    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.1882   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.9607    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -1.9530    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    2.2748   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.4475   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.9943   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    2.0511    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -2.0821   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    1.7642    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.8461    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -1.7396    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3698

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 0.16
14 0.16
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.54
20 0.15
21 0.15
22 0.4
23 0.4
3 -0.9
4 -0.62
5 -0.03
6 0.03
7 -0.15
8 -0.04
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 2 5 7 8 9 10 rings
6 4 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000E7200000001

> <PUBCHEM_MMFF94_ENERGY>
45.3796

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258432918624272
11132069 177 18408036329547420769
11471102 20 18272649035093019644
12032990 46 18410579508505904010
12932764 1 17385713682253266684
13214271 11 18340481265652882109
13296908 3 18410294739263001002
14144814 61 18411982438319728722
14325111 11 18411699893864590640
15196674 1 18410855485903253314
15219456 202 18342457062483855008
15309172 13 17132119051900202654
16945 1 18264765467590867353
17834074 16 18412827975588582310
18175812 5 18413388747898457372
18186145 218 17894624863999254014
200 152 17561075904290228837
20201158 50 18343021060367293406
20279233 1 18412827975472459846
20281407 28 18410299111745306802
20510252 161 18269836424214839257
20528008 55 18413384332719608077
20645477 70 18060417967494124486
20871998 184 18343586273984926759
23402539 116 18187918504371932966
23402655 69 18201151053407805413
23559900 14 18411134702392005914
2748010 2 18411418427272034463
3312278 4 18411140233697875707
474 4 16155132701399950996
5104073 3 18411699902554727010
57812782 119 18413668002535292300
6333449 129 18410571790723888767
69090 78 18343014480672555439
7364860 26 18266455395868373962
8809292 202 18335707139015656826
9709674 26 18411985779709950062

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
7.18
1.63
0.66
0.4
0.17
0
0.47
-0.15
-0.44
-0.01
0.1
0.01
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.243

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3696
  -OEChem-09031415243D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1325   -0.0619   -0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.5873    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.4584   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.0939   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.3418   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.2743    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.1694    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.9504    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9752    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.3205    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.7379    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3461   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    2.1531   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.0173    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.3703    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.3932   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    3.5373   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -3.2266   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    4.1467   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -1.0213   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.2463    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.9449   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.4166   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.8467    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.0642    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    0.5947    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8418    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.2557    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.8291    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.3059   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.4195    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5422   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.7107   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -1.9044    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    3.8609    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -4.3279   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    4.1342   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -4.0280   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    5.2227   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.6260   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -1.6119    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.1566   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.0274    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -0.3302    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.7908    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3696

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
4
2
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
3 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.1
5 0.1
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
6 4 8 12 14 16 18 rings
6 5 9 13 15 17 19 rings
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E7000000001

> <PUBCHEM_MMFF94_ENERGY>
85.1009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17334532335319651044
10871710 139 18334590035581410716
1100329 8 18194409011816531419
11045515 52 18188201112861378822
11101153 10 18262238941386674908
11265709 11 18337394936735527163
11578080 2 17897707980561335821
11582403 64 16159320405507759389
11595378 159 18262782022399301442
12173636 292 18051968122098317972
12553582 1 18337687419560644734
12788726 201 18115574959595339875
13004483 165 18336250276343126483
13140716 1 18339651130094794155
13681431 1 17975961374060797478
13965767 371 17837804160528688739
14081887 123 18339630179687579058
14910302 57 18058182648192790030
14955137 171 18265066892907673675
15042514 8 18410862035902953291
17980427 23 17774726480224516423
1813 80 18117544339745153090
20600515 1 18271816743276609535
21120745 212 18339095872950234412
21202864 24 18269845220043506648
21421861 104 17907035211020015299
21650355 55 18411699897980424323
22112679 90 18337690701004874926
22182313 1 16673059474672654297
23366157 5 17613150085015583135
23419403 2 17841681257687771585
23559900 14 17979340191016985707
238 59 16821627658448044773
25147074 1 17625835125513258999
2748010 2 17256280063048875481
3187 122 18048843520658739360
350125 39 17835529219178419926
43471831 8 16898769991469572887
4409770 3 18190449481033176437
6992083 37 18340220647243271043
7364860 26 17762615492208515559
7471813 234 17770772717799622295
81228 2 18410863130971849286
90316 7 18409168796469730490
9981440 41 17617366286927694608

> <PUBCHEM_SHAPE_MULTIPOLES>
422.21
6.51
5.13
1.29
11.39
3.6
0.1
-6
2.01
-3.64
-1.68
-0.18
0.62
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.089

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3690
  -OEChem-09031415243D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.2988    3.7376    0.2524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    0.8072    0.2413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -0.3019   -0.6917 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.0199   -1.8851   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.5011   -1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.2295    0.1493 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0488    0.0763    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.2792    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -2.6678    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -2.8385   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.0693    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.0806   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.1496   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.7805    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.2280    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.1470    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -3.4327    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.8213   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -2.7267    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -3.8361   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.3117    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.0401    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -0.3793    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.6055   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.9500   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.2903   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.9661   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.8182    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.2647    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
210
165
117
345
271
61
291
329
220
97
72
348
309
135
76
331
239
58
84
285
69
104
346
24
293
328
171
339
70
18
139
63
25
111
56
349
355
107
272
109
129
34
353
238
330
52
277
103
318
278
78
35
323
125
221
214
71
194
262
163
174
98
19
100
316
359
73
186
38
211
247
141
14
338
286
22
108
218
265
157
325
268
320
47
347
181
59
263
142
164
99
350
112
358
113
65
297
87
223
228
10
248
184
336
122
310
68
282
298
27
341
307
137
227
279
289
118
54
175
77
233
136
270
66
276
255
81
236
167
193
92
205
2
200
127
21
313
128
311
39
161
37
303
259
225
244
110
234
91
237
95
287
51
292
121
327
252
153
124
258
147
31
274
102
7
357
342
46
251
314
242
50
304
101
126
281
216
105
340
106
356
196
235
302
333
11
354
176
177
131
199
241
42
224
120
134
12
215
232
317
197
90
133
151
119
13
192
319
240
82
172
85
269
178
295
249
324
168
116
146
229
183
261
195
267
306
351
179
166
326
115
213
132
17
94
308
188
152
305
156
114
149
280
123
36
343
344
60
204
62
55
158
45
352
6
20
335
315
33
360
288
334
275
67
140
145
201
160
159
5
40
312
4
332
191
189
185
3
254
266
79
273
93
182
169
74
246
41
130
89
198
250
337
150
64
212
243
8
144
203
296
299
284
162
260
88
206
300
283
245
9
96
290
231
44
253
155
257
43
49
322
15
154
170
143
53
138
16
180
83
173
187
30
256
222
75
202
26
86
190
301
32
208
209
294
48
57
207
23
29
28
264
226
321
148
80
219
217
230

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.28
11 0.27
12 0.27
13 0.29
14 0.29
2 -0.29
23 0.36
3 1.51
4 -0.55
5 -0.7
6 -0.81
7 -0.9
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000E6A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.7428

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18336263556423801010
12173636 292 18411131442327218604
13024252 1 13768468873782855847
14817 1 13466205671201511215
16945 1 18335712675175708171
20600515 1 17983318185293728819
20605781 55 18267022743519880441
20671657 1 17547856257009975533
21296965 12 18131631157997440285
21524375 3 18126550233150825476
21650355 55 18121499317377448978
220403 375 18267302032505547211
23402539 116 18271239542954418663
2748010 2 17901690184423200229
305870 269 18194117404657943792
3250762 1 18195821660756172787
7364860 26 17474106493233685825
81228 2 18268155425332752507
84936 182 17766273172210019905
90316 7 18194410110905386659

> <PUBCHEM_SHAPE_MULTIPOLES>
274
5.59
3.76
1.15
10.36
0.78
-0.34
4.01
1.61
-4.2
0.34
-0.13
-0.08
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.329

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3689
  -OEChem-09031415243D

 51 53  0     1  0  0  0  0  0999 V2000
    2.6283   -0.7560    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4713   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.4621    0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.3241    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.0423    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.8780    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9752   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.8820    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.4524   -0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9509    0.2294    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.1000    0.7931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -1.8785   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    0.1915    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    0.1996    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.3801   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -1.0313   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.3910   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.9033    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    1.3453   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -1.0661   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    1.4827   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -0.8117   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    0.1223   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    0.3814   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.0183   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.3970   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.7868    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.2752    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    1.9003    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.0054   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.3583   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    1.6066    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.2534    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    0.1936   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.0969    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.6441    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.1039    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.9663   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -2.6093    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -2.1967   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.8198    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    2.3384    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -1.9645    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.2529   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.8444    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    2.2705   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822   -2.0184   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    2.4175   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -1.6727   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472    0.0951   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    1.3660   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 41  1  0  0  0  0
  2 24  1  0  0  0  0
  2 51  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3689

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
56
64
37
26
24
61
27
60
66
23
38
17
32
44
53
19
2
49
65
39
40
47
25
52
48
63
43
13
22
33
7
31
20
14
34
35
21
12
16
29
46
42
50
18
45
28
11
58
9
3
41
1
54
36
51
10
15
8
57
4
55
59
5
62
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 0.14
11 0.42
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
3 -0.81
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.45
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
6 13 15 16 19 20 23 rings
6 14 17 18 21 22 24 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000E6900000006

> <PUBCHEM_MMFF94_ENERGY>
62.2168

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12179846095597346175
10066227 49 16844740729205335510
10087517 78 17022897918305954277
10366900 7 17775851207072765267
10591671 39 18131072653614608807
10670039 82 17703515410691376209
10763959 59 18186521033319721244
11089746 13 18114181947156238021
11297750 10 14058658477378007562
11315181 36 18060701702456757537
11524674 6 12967128324545662453
11719270 70 18130500851634143374
11963148 33 17418086620232470823
11991303 11 18059568144075276503
12011746 2 17918274255285041355
12166972 35 17489587891667344305
12236239 1 18407478860035468834
13073987 5 9222964651028408798
13533116 47 16588575414680039592
13540713 5 17557436387658642515
13668630 136 15697993055555666957
13673619 4 14979958068598026417
13685833 64 13255080511074751280
13782708 43 15339121225512862429
13862211 1 17274821354881384515
14123256 10 17703790319248146511
1420 363 16128654167716176355
14251752 14 18343860017956902135
14729087 3 15647050469500020173
14767858 380 17989486320818272829
14849402 71 8790302448584792470
14933364 13 18113338608958288093
15021287 119 12895065224322185361
15048467 5 16877942737262746129
15142383 8 9007067850412165683
15183329 4 18410573972382905721
15301273 46 14996282501320780874
15352257 5 13110964227687725365
15461852 350 16515689983382494251
15716309 27 12319733679177028745
1577012 14 18059866017109924368
15961568 22 18260832570613119133
17093844 174 13406795541271317757
18335252 114 18335420175798807404
18681886 176 18131345345056210280
18927931 339 16415479364187389681
2026 5 15338017256674561148
21033648 29 16588585435176792316
21130935 74 14562526275890195161
21150785 3 18335136514519874551
21267235 1 17274823588802532939
21315759 40 17775007864790707418
21315763 178 12179841731800180761
21315763 191 10807929388820413433
21424621 283 16660639597599180033
21521721 280 10807926073105505270
21623969 137 10375874090677002164
22224240 67 15213020488071600336
23035841 295 14189575247916391125
23081809 10 18060424577469547643
23522609 53 16987184762011233200
23559900 14 17845360215389537145
23569943 247 14187642220585972196
23576562 1 18266740375258642053
255183 451 18050849919401383798
2838139 119 17894631461639272637
300161 21 16587740936915328779
3004659 81 18342734130697773152
3178227 256 8142080992199817589
328310 630 18113629988567933621
335352 9 18343310267434961854
4073 2 17386011688512056499
4325135 7 18273214201418319157
445580 160 17346313847688845599
59755656 215 17132116831592131902
59755656 520 18334008415321537167
6328613 192 18186523232511353005
7226269 152 14851603276511790709
999808 66 12895068548854011589

> <PUBCHEM_SHAPE_MULTIPOLES>
477.19
21.83
1.47
1.3
1.59
0.13
0.15
-2.2
-10.38
0.27
-0.18
0.22
-0.2
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.375

> <PUBCHEM_SHAPE_VOLUME>
266.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3678
  -OEChem-09031415243D

 48 49  0     0  0  0  0  0  0999 V2000
    0.0087    2.2136   -0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.4345   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    2.7661   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.8103   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.6450   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    3.2886   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.1027   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.6455    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    4.1090    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.7554    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.4469    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.9798   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -0.2754    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.1211    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.6062   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -2.5838   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -1.2861    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   -0.7251    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -2.6168   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -1.9566    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -2.4567    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    2.0502   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.5928   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    3.4832   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    3.2870    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    1.5532   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.2050   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.1524   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    2.1083   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    2.8875    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    3.9490   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    0.4492    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.8793   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.1804    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.1645    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    4.7865    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    3.4733    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    4.7404    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.4754   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    0.6334    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    0.8391    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.7392   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -3.5423   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.1613    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513   -0.2364    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -3.5282   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -2.4267    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -3.2435   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3678

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
56
32
100
17
54
52
46
153
134
16
7
107
154
103
112
147
60
39
40
137
41
29
65
91
109
130
15
28
139
142
93
101
9
1
25
120
145
115
148
73
87
23
35
114
67
83
89
121
146
82
141
6
99
84
38
34
86
156
70
79
36
95
72
69
152
64
31
111
151
66
105
61
118
30
37
76
8
88
26
19
71
122
10
68
155
92
5
116
98
78
33
149
97
77
47
57
123
150
140
90
131
74
113
44
42
14
59
127
75
96
104
143
22
63
20
3
138
117
4
85
45
12
55
11
62
58
125
48
108
124
94
110
106
21
128
80
50
129
49
43
135
24
51
132
18
119
126
136
102
144
133
81
27
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.81
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.27
20 -0.15
21 -0.15
3 0.27
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
6 0.27
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E5E00000002

> <PUBCHEM_MMFF94_ENERGY>
45.6012

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 8718009602867594968
11370993 144 17487902194413009166
11552529 35 18193834834896991976
12107183 9 18341908359702261993
12293681 25 18119778500508598869
12633257 1 18200896036152038537
13103583 49 18130519551994908217
13533116 47 18193841672791252499
13631057 29 18261956237574290914
13828863 39 16485267677282990744
1420 369 18334860514967382046
14251751 18 18410292527824082297
14787075 74 18261113010913823160
14844126 61 18264488377981702657
14866123 147 18265901255425321553
14950920 106 17774439374245078978
15042514 8 18266462009848620725
15342168 16 10231490583815495483
15352361 1 18409167714217262039
15927050 60 17549824838660076828
1813 80 17821732723672396230
193927 3 17968388882808818555
20567600 70 18335983176690332370
20600515 1 18198915699013931781
20621476 91 18337372903975149562
21796203 349 17976017337606010386
23559900 14 18339070597173458641
314194 84 18335991968303699395
3421961 26 18339079422967060137
351380 3 18113338600226338139
463206 1 18334863848120863299
5104073 3 18198612247580228010
56633871 153 18341905069525580691
7970288 3 18335138717448688363
8863177 126 18198625424535357502

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
12.98
4.36
1.09
0.64
3.64
-0.08
-15.06
3.33
-0.03
0.19
0.26
0.38
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.696

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3677
  -OEChem-09031415243D

 29 29  0     0  0  0  0  0  0999 V2000
    3.1107   -0.2518   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.3279    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.0328   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.6616    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -1.7594    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.0637   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.0961   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.0924   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.2470    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.0642   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.2751    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    0.1194    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    1.0227   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.6644   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    0.4516    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.5755    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.7062    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.8735    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.0340    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.4889   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.9027   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.3945   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    1.1112   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.8746    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -2.0188   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.1544    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   -1.9638   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    2.1969    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.1414    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
12 -0.15
2 0.27
21 0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 4 5 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E5D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5238

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022903471313116718
10857977 72 18271801354609241385
11062470 55 16298384669314800885
12346645 44 18335985341501269556
12932764 1 18059847372572456903
13296908 3 15502652667896102075
13380535 21 18343029852033576999
14144814 61 18411135814303031033
14325111 11 18411421682873101517
15279307 12 18335420162112246683
15669948 3 18272083920376030071
15775835 57 18341055129334408953
16945 1 18339629131499053251
19422 9 18410296895537037198
201361 129 18336271141430932666
20233049 118 17845935126462977896
20645464 45 17274805974350406818
20871998 184 18059580247440562103
21061003 4 15068631473696496101
21730867 7 14345792734440432760
22445834 79 18261389984274171363
23235685 24 17967812773138873258
23236772 104 18260550051900618115
23552423 10 18261106314474252683
3248919 1 18187633696173624451
369184 2 18342165644947991411
7364860 26 18340487747233642638
74978 22 11599715207755807084
8030462 33 18341036467648909679
81228 2 15479536681610418975

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.56
1.5
1.03
0.19
0.21
-0.18
-0.71
0.2
-0.07
-0.16
0.52
-0.06
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.858

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3676
  -OEChem-09031415243D

 39 39  0     0  0  0  0  0  0999 V2000
    0.6658   -0.1341    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.0513    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -0.3956   -0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.7259   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3985    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -0.4130   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -0.1301   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.3834    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -1.1738    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    1.1693   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    2.1164    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -1.9108   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -0.9124    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.4306   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -2.5795    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.3053   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    0.3898    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.4518   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.8162   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.7718   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    1.7019    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -0.0807   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.0400   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8084   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    1.6745    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.1381    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    3.1622    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -2.2992    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -2.4717   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.1273   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -1.7110    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    2.4393   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.9034   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -2.6621    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -3.2811    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    2.0953   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    3.2364   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.4817   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.5935    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3676

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
13 -0.15
14 -0.15
15 0.14
16 0.14
17 -0.15
2 -0.81
24 0.37
3 -0.55
31 0.15
32 0.15
39 0.15
4 0.33
5 0.27
6 0.27
7 0.12
8 0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 3 donor
6 7 9 10 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000E5C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.931

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412259545299069852
11132069 177 18261107517128399133
11405975 8 18413108359849328442
11715629 250 18334285479213197740
12173636 292 18336540543397135677
12186901 62 18188208697984509757
12969540 114 18115848760288347733
13081056 2 18411700980343753428
14341114 176 18411144623550084492
14866123 147 16686550443632406430
15196674 1 18411138047686395269
15219456 202 18342737442222884068
15536298 74 18411138060666301252
17804303 29 18410016498618067718
17834074 16 18411702071413276102
18186145 218 18114175333233500390
20510252 161 18341050731741968273
20645477 56 18408885143886403044
20645477 70 17704078391300171822
21065198 57 18412263939098008486
21065199 12 18411701027767585914
21267235 1 18334024886620720263
21652331 79 18408884061607872756
221490 88 18411706517147513130
2297311 6 18336842904362002398
23175994 123 17417816110369763761
23402539 116 18411695470454536087
23557571 272 18339934830038598548
23559900 14 18413669102474318002
2838139 119 15912487867040736041
3004659 81 18116725011290971062
3545911 37 18412828018854818344
4214541 1 18411420583493413910
474 4 17313672688570114268
5104073 3 18411139147044757258
5281201 14 18413392029686209004
58051976 100 18413672404882565494
633830 44 17313388954387552654
77779 3 18412265047104566814
9709674 26 18411421747498577678

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.57
2.38
0.87
5.28
0.08
0.1
-0.23
0.27
0.29
-0.08
0.22
0.12
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.764

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3675
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    3.3545   -0.0187    0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.0116   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.0023    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.0008    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    0.0068   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.2082    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.2079    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.2071   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.2089   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.0014   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    0.8745    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -0.8741    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.8990   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.8683   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.1565    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -2.1554    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.7975    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    2.1472   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -2.1498   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.0022   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.9244   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.0765   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.63
10 -0.15
15 0.15
16 0.15
17 0.36
18 0.15
19 0.15
2 -0.72
20 0.15
21 0.36
22 0.36
3 0.14
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E5B00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6008

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.548

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412256255248522403
12897270 3 18412539924911245098
12932764 1 18410851066608713994
13024252 1 17458347450907713435
14325111 11 18336262353817075162
14993402 34 18113330916808920229
15775835 57 17749388126707806100
20201158 50 17846781797423433830
21040471 1 18195225742902312705
21061003 4 16845578642315933082
23552423 10 18188762993584130121
23559900 14 18272927199156191594
2748010 2 17977645822128072835
528716 315 18335143110930271166

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
5.89
1.21
0.83
6.48
0
-0.03
0
1.82
-1.02
0.01
0.25
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.101

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3661
  -OEChem-09031415243D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.0201    0.0506    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    2.1035   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    2.5649   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -0.3672    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.8416    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4622   -1.4496    0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.4501   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -1.0718   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.1151    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.4119    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -0.0610   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.5237    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    1.1962    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.1684    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8246   -0.0660    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    2.4693    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -0.6078    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6100   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -1.7404    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.7426   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.3078   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    1.7189    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.4402    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9449   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.7134   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.5339   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.3884   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.0293   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.3423    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.6314    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -2.2087   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.0428   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.3082    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.4388    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.5685    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.1288    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    2.5105    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    3.3436    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.1707    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.1819   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    1.9482   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.1801    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.1815   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -3.1887   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3661

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
113
33
105
96
123
67
55
16
126
13
57
111
82
91
54
106
40
80
44
112
18
121
41
119
70
73
116
93
129
88
125
103
92
109
64
8
87
66
86
114
124
20
52
58
102
110
42
24
78
11
68
77
90
107
50
28
63
9
115
10
23
2
7
12
104
6
17
53
75
61
37
69
98
29
26
30
130
71
97
48
47
117
100
5
49
85
62
27
127
118
94
76
51
95
39
84
3
46
31
101
108
59
43
65
34
15
38
72
122
120
60
99
35
32
83
79
81
36
25
89
19
22
128
45
4
14
21
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
11 0.28
12 0.27
13 0.66
14 0.2
15 -0.14
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.68
39 0.15
4 -0.81
40 0.15
41 0.4
42 0.15
43 0.15
44 0.15
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 15 17 18 19 20 21 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E4D00000001

> <PUBCHEM_MMFF94_ENERGY>
54.6452

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17389956874283588612
10498660 4 8934707894860829146
10616163 171 18053102006112065014
11405975 8 18412546492296263441
11595378 159 15051741879909117698
116883 192 18339640032232032876
12107183 9 17984715415306280401
12363563 72 18338520742342889346
12553582 1 18338241457725809038
12616971 3 18201718462085633059
12633257 1 18272937119855853775
13224815 77 18059292166492445703
13296908 3 18114177570816697993
13533116 47 18272649099749702659
13544653 18 17988637459208139938
13583140 156 15840968010817335593
13675066 3 18060414690470662793
13955234 65 18339926034273059544
14252887 29 18272646819095714546
14866123 147 16976754485688560690
15163728 17 16445906269453180732
15239154 128 11097855168440818911
15422964 175 17985828130043293070
15442244 35 18412546483300367712
15788980 27 18336260171968634847
15848702 151 18201153269753192399
15885798 251 18411704253103525993
17349148 13 17917709093381322795
17492 89 18341329010883611831
17804303 29 18409733919808400905
17818456 19 17559969714099318345
17844677 252 18113902658813928549
1813 80 18187091619851056164
18186145 218 17894346687657647001
19141452 34 18131067113339132903
193927 3 18411144605953607475
19862831 5 14634869712849116982
20281475 54 18201999971216158903
20369508 70 18187640289417948506
20645477 70 18409164441467824930
20681651 13 17487903525990346147
21756936 100 14402610097323651338
221490 88 18336271235857182546
2255824 54 18334297591368943730
23503953 91 17775567541931511619
23559900 14 18413100663204571856
312423 11 18337403676862294265
314173 41 18409453553234257874
3421961 26 18412544301978720650
5104073 3 18341337772932660427
5161694 15 18114178631520645735
5281201 14 18040715887376445413
5924683 9 16844995884701505423
633830 44 18113611296753696913
7064713 232 16773790385651231415
7364860 26 18341613763352554600
8863177 126 17969238874454871579
90127 26 17821726144072823889
9709674 26 18337952401931361003
9841814 1 18260820489317897688
9971528 1 18202278074838857506

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
10.94
2.44
1.23
4.86
0.81
0.14
-4.56
-1.08
-2.9
0.38
0.2
-0.2
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.341

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3658
  -OEChem-09031415243D

 53 55  0     1  0  0  0  0  0999 V2000
   -4.1323   -5.0114    0.6383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -0.0398    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307    0.3909   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.5092   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.7718   -0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.6404   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.7567   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.4763    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    1.9214   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.3524   -0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8019    0.9287    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -1.0075   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.4909   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.2421   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.0519   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.1560    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.8535   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    2.1267    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.2984   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -2.4025    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    2.8971   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    3.1703    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.4738    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    3.5554    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -1.1044   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -0.8204    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.5674   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.7754   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    2.6544   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.7645   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.3555   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.5115    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.0505    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    2.8380   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.4095   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.0217    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.8531   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1901    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.3194   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.9275   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.3595    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    1.3458   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.8349    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -4.1233   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -2.5263    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    3.1964   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    3.6787    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    4.3667    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -1.1780   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -2.0477    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819   -0.6836    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -1.6280    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    0.2652   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 53  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3658

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
40
56
28
53
51
50
8
30
42
45
32
43
14
37
27
4
39
31
35
34
49
25
29
47
44
38
33
15
41
17
12
20
48
26
23
10
24
46
21
22
9
36
2
52
54
7
11
18
13
5
3
19
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.56
11 0.27
12 -0.14
13 -0.14
14 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 0.28
26 0.28
3 -0.68
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.81
53 0.4
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
6 12 15 16 19 20 23 rings
6 13 17 18 21 22 24 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E4A00000001

> <PUBCHEM_MMFF94_ENERGY>
75.3208

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337390564860207748
10319926 262 18271231786475337896
10411042 1 18122343747098900919
11135609 187 18194956341153011573
11315181 36 17917704682825040888
11545043 162 18272927246216261256
11809386 21 18334853948358187866
12616971 3 17095534972288336316
12643181 29 18267870489377714774
12760667 363 18339639066001710335
12788726 201 18191870243456437067
13004483 165 18196373852296273347
13540713 5 18115604775591150964
13911852 28 17978791543309863511
14347332 77 18265621059699758870
14844126 61 18412826919148219915
14866123 147 18409732876611740467
15021287 119 17240491295180966692
15042514 8 18338239396726913451
15131766 46 15288213940220807837
15439362 3 17910113503884844997
15927050 60 18267019458439988015
17093844 174 18412820275318888776
17492 89 18192992844838900300
17780758 139 18131356327662249474
17844677 252 18340490066805989780
17980427 26 17691678988410339733
21130935 74 18409724064077334106
21236236 1 18408885144424538218
21756936 100 18200875063610876729
22182313 1 17702967867028050766
23081809 10 17821731646495213732
23522609 53 17969246498681282756
23559900 14 18267572684133640409
23598288 3 18341050817319216837
283562 15 18190176974259558971
3091708 16 8911488426281578405
4073 2 18412826855419958062
4409770 3 18409447003957426295
44802255 64 17604701167348369079
484985 159 18333723637546312599
4938544 92 18412545392795132900
5104073 3 18411411826862459920
5486654 36 18333735740531725840
559249 180 18335699408158790020
58260988 114 17168442531426500865
59755656 520 18337946784578400773
6691757 9 18341614768000427081
70251023 43 18047753986065450699
7226269 152 17988077764914535960
77188 2 17905610257262262197
7970288 3 18048035465143034426
9981440 41 17775002328535574237

> <PUBCHEM_SHAPE_MULTIPOLES>
515.24
16.31
5.2
1.05
55.07
3.84
-0.05
2.63
-2.39
-13.17
-0.98
-1.09
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.364

> <PUBCHEM_SHAPE_VOLUME>
293.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3655
  -OEChem-09031415243D

 30 32  0     1  0  0  0  0  0999 V2000
    2.6641    1.5876   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.6456   -0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    2.5281    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.0069    0.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5327    0.0347    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.2509   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    0.3444    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.9557    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.0364    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.1148    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.5093    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.8931   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.2658    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.4983   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    0.6365   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.7481   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    1.8035    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -0.2121    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    0.4961    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.9193   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.0196   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -2.3981    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -2.7765   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    2.0508   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    2.3482    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.1239    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    2.9778    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -2.5817   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045    1.2232   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -1.2487   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3655

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.1
12 0.31
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.62
24 0.4
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.9
30 0.15
4 0.42
7 -0.14
8 0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
6 11 12 13 14 15 16 rings
6 2 7 9 10 11 12 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000E4700000002

> <PUBCHEM_MMFF94_ENERGY>
56.2589

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411409614242138827
10411042 1 15529397928566839045
10608611 8 18411131424799228633
10618630 7 18411698760014265026
10922523 26 18410290281134251831
10967382 1 18411417332092388051
10980938 120 18411700997476162842
11132069 177 18411974758770503937
11471102 20 18410849958285696207
11806522 49 18339635758892411215
12032990 46 18411985749634265635
12382932 28 18341327829466119602
13140716 1 18339643334871726403
13221675 6 18412260653442830203
13296908 3 18411138030506428635
13380535 76 18410290328384569435
14144814 61 18412543219309462275
14325111 11 18411136939552898545
15196674 1 18411698776972627171
15219456 202 18413386518773650147
15442244 35 18195245507862007802
15536298 74 18343863303638635810
16945 1 18196089073840683579
17804303 29 18198904717335677002
18186145 218 17895189995796256535
19422 9 18411422816981792395
19591789 44 15956690896776486523
200 152 17988630914099915719
20510252 161 18201717301922347689
20559304 39 18410574028375612640
20645476 183 17897459508234399502
20645477 70 18412822461114559031
21267235 1 18411427202022543531
21501502 16 18410857672284369039
21501925 9 18410283714261248434
221490 88 18335991964067001258
2255824 54 18113339713160658426
2334 1 18411701010482345027
23402539 116 18272920614058885646
23463225 33 18410009922870149914
23552423 10 18334576828156211114
23559900 14 18269830922598895266
2748010 2 18412261722731424919
335352 9 17979354166338569399
34934 24 18340194233083591707
5104073 3 18411980252012772227
528886 8 18412256229367955283
537710 114 18411985775430430145
53812653 166 18272644692453887280
57096353 35 18339641264765938199
69090 78 18272362066874431407
7364860 26 18270396217235195200
8809292 202 18334017202634331075
9709674 26 18411140250830837094

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
6.39
2.13
0.69
1.2
0.28
0.04
-0.78
0.15
-0.37
0.07
-0.23
0.09
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.509

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3647
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.1069    0.9830   -0.0060 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    1.6808   -0.0702 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -2.7627   -0.0109 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.0579   -1.1285 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.0196    1.0458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.3029    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    1.9915   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.9385   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    2.9001   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -2.0373    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -0.3411   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.0581    1.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.2519    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.1440    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    0.5863   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.7939   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    1.1160   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.6080    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.6466    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -1.3980   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    2.1902   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -2.3780   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.4950    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7255    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -3.0279    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.4336   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.0351    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    1.4127    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 -0.87
11 -0.91
12 -0.98
13 -0.01
14 0.1
15 -0.01
16 -0.14
17 -0.15
18 0.72
19 -0.15
2 1.45
20 1.16
21 0.15
24 0.15
25 0.4
26 0.42
27 0.42
28 0.42
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 10 11 13 14 18 rings
6 13 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E3F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4665

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444799890136725
10616163 171 18266744769131446031
10967382 1 18337674238342442679
10980938 120 18408044017781402252
11132069 177 18265890263775731859
11680986 33 18412258424280788266
11715629 250 18269549597354910405
12553582 1 18193844738606572070
13140716 1 18411699863805036299
13380535 21 18409739477390593357
14144814 61 18409167710027549467
14178342 30 18338506551549371704
14223421 5 18337391655417195851
15196674 1 18410013238526867246
15219456 202 18411415150423003519
15375462 6 18335985375797704645
15442244 35 18339364054559909139
15536298 74 18342459269917762022
16945 1 18266742376691873467
17492 89 18410574015628705227
18186145 218 18412549777698233877
18981168 100 18263906839388731397
19591789 44 17328873599900927439
20510252 161 17765441228528384753
20645477 70 18342174492517844311
21267235 1 18410303509644605479
21501502 16 18410577305414456499
21524375 3 18122064470907601196
221490 88 18335991925327912394
2255824 54 18335144219422178206
2334 1 18338797922098908011
23366157 5 18040435512354239990
23402539 116 18053089632374601862
23419403 2 16979789236839621432
23463225 33 18408603677536569751
23558518 356 18261392282392735699
23559900 14 18410005550530074108
2748010 2 18410293635593387191
335352 9 18121780530466480935
350125 39 18411144653551506569
5104073 3 18410577301626022243
58051976 378 18266737068033142141
7364860 26 18343865545690575162
74978 22 18410576154368502431
7832392 63 18410859823836176548
81228 2 17622172260963599650
9709674 26 18337393837208373887

> <PUBCHEM_SHAPE_MULTIPOLES>
359.05
6.8
2.79
0.94
2.69
0.11
-0.18
0.2
-0.05
-1.02
0.07
-0.22
0.37
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.654

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3646
  -OEChem-09031415243D

 31 33  0     1  0  0  0  0  0999 V2000
    2.9599   -0.7425   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.6574    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.2841   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.1203   -0.3757 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789   -0.2170   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.1925    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.9588    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.9690   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    1.0700    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.9300   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.8859    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2163   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.1526    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   -0.8789   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.4507   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.0098    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.7479    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    2.4426   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.7678   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.4353    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.7864    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.6575    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.9666    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.2231    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.7532   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -0.2672   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.5234   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.3667    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -3.1410    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -4.0001    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.5174    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
12 0.08
13 0.08
14 0.27
15 0.56
16 0.28
2 -0.36
23 0.15
3 -0.36
4 -0.81
5 -0.14
6 -0.14
7 0.14
8 0.41
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 2 12 13 15 rings
6 4 5 6 7 8 9 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E3E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1754

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.7

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18201159978434210161
10967382 1 18411138068976251614
10980938 120 18410575046034857531
11132069 177 18412821378355376416
11471102 20 18411131459522808141
11578080 2 17025995121748258158
11806522 49 18341891956720614855
12032990 46 18341619212943035404
12553582 1 17545039299614120923
13140716 1 18195245748543551003
13221675 6 18342175566132573727
13380535 76 18408323302108722067
14178342 30 18268138765081141880
14251717 144 18411416237081436503
14325111 11 18412827988336554988
14614273 12 18260821566848507421
15196674 1 18412546500480015853
15309172 13 18337962284524274769
15375462 189 18341900649771403945
15442244 35 17979355261671222211
15536298 74 18201158763237676174
16945 1 18337952268644845933
18186145 218 18411985754013700620
19021347 11 18409446964263639923
193761 8 17978228257884145724
19591789 44 18411421695964160430
200 152 18130498709035552757
20201158 50 18407760339602493803
20510252 161 18273497892139764392
20645476 183 17752220623727984606
20645477 70 18342453708541957519
21267235 1 18340778099480297831
21501502 16 18266739074062372563
21524375 3 18341612654839243190
2334 1 17906733957454947615
23402539 116 18270952561354458870
23402655 69 18342168956631819973
23463225 33 18336826399082199840
23552423 10 18337393725512304789
23559900 14 18125150542200985650
2748010 2 17691689304182967804
2871803 45 18410851071162195967
3312278 4 18341333314630246137
335352 9 18051696542388504588
33824 294 18409165528379569323
34934 24 18340483353540004045
4072396 5 18263059094279886307
43471831 8 18408318865576310450
5104073 3 18412827966972222929
528886 8 18411695529966782488
53812653 166 18343018869886597320
54173680 148 17977387458033233042
7364860 26 18197218048949670734
81228 2 17617928579592629786
8809292 202 18188776170686544043

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.99
2.56
0.67
2.44
1.23
0.04
-0.31
-0.34
-0.71
0.43
0.05
0.1
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.147

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3639
  -OEChem-09031415243D

 25 26  0     0  0  0  0  0  0999 V2000
    2.7010   -2.4152   -0.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.2390    0.0262 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.8025    0.1072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.5600    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    2.2718   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    2.1097    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.1273    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.1713   -0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.8587   -0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964    1.0065   -1.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.1815    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.2131    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -1.1526    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.7920    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.0008    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -1.9826   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -1.3856    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.7454   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -1.0340    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    1.8756    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    0.1603   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -2.8719   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -3.0687   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    1.9587   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.4290   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3639

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
11 -0.01
12 0.1
13 0.72
14 -0.15
15 -0.01
16 -0.15
17 0.18
2 1.45
20 0.15
21 0.42
22 0.4
23 0.15
24 0.42
25 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.91
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 11 12 14 15 16 17 rings
6 2 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E3700000001

> <PUBCHEM_MMFF94_ENERGY>
23.9785

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261675973092958724
10608611 8 18410286986852085604
10967382 1 18411134783363355843
11132069 177 18340481274306139705
12403259 226 18410565189290901312
12491281 212 18339935843471512961
12932764 1 17969791769562310763
13140716 1 18267587905344451739
13380535 21 18339092509515925266
13380535 76 18410288116560801506
14144814 61 18410291406436743352
14223421 5 18410292523128441579
14614273 12 18335976511101380149
14897335 6 18411694366083535574
15219456 202 18411696552179840671
15375462 6 18408884044396017367
15442244 35 18196370325526834090
15536298 74 18343300328015929810
15775835 57 18410863126908724177
16945 1 18339927146147193283
17802600 8 18411129251593132728
18186145 218 18200036123021107140
200 152 18059280037831862567
20510252 161 18126568048664223936
20671657 1 18340489976295042042
21501502 16 18411985719522047747
21524375 3 18410011039751830298
2334 1 18410857646266814278
23366157 5 18041001700866502962
23402539 116 18268698575476636695
23463225 33 18334852810159842074
23557571 272 18055642964530284454
23559900 14 18269265786264520666
2748010 2 18410858715734802631
3071541 158 18047192947467577350
350125 39 18410016498401724602
5104073 3 18410854330752555299
58051976 378 18413383245997845956
7364860 26 18341892948884927510
74978 22 18267864978058681467
81228 2 18050007997565844522
9709674 26 18411700980291512655

> <PUBCHEM_SHAPE_MULTIPOLES>
321
6.48
2.53
0.91
0.46
0.34
0.07
-0.93
0.06
0.26
0.01
0.14
-0.41
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.371

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3606
  -OEChem-09031415243D

 42 43  0     1  0  0  0  0  0999 V2000
    3.7663    2.9898   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    2.9917    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.6155    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6488   -1.6124   -0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4956   -2.9015    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.8985   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.3674    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.3647   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.9752    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -2.9399   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    0.5098    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.5181   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.1677   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.1707    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.6485    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.6565   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.9710   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    0.9677    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.8791   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.8813    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -1.6101    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.6022   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -3.0133   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.7806    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -3.7736   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.0344    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.9488    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -2.2070    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.8566    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -2.7867   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -3.9164   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.1813   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.3396    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.3525   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.8649   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.8727    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.3482    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.3605   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.1448   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    1.1368    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    3.5051    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    3.5113   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3606

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.45
42 0.45
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
4 3 4 5 6 hydrophobe
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000E1600000001

> <PUBCHEM_MMFF94_ENERGY>
53.3991

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18194151609614251133
10498660 4 18194115441863184053
10871710 139 18047761678331161981
12173636 292 18340210811625835965
12633257 1 17756728333739472881
12788726 201 18049717726422082987
128993 33 18410586079779759425
13132413 78 17979630144242431018
13134695 92 17756982307571165906
13140716 1 18265050228634401547
13294875 104 18343015554656992184
133893 2 17604689137166636506
13965767 371 18114169818406640228
14142880 1 18263644142130436157
14178342 30 18339350972195163672
14386348 128 18339093639018704936
14614273 12 18190448536214341087
14955137 171 18050015393574017922
15238133 3 17472152678003317481
15490181 7 18338811073115045838
16945 1 18338229341654702558
17134986 127 18339931402602163101
17357779 13 17627222704406553607
18785283 64 18120387466477423745
18981168 100 18411135839888211969
20510252 161 17978226385309832348
20600515 1 17982723074725967466
20645476 183 18270965644004196743
20671657 1 18336828580788338798
20739085 24 17477215928943530018
21041028 32 17686340867556765116
21501502 16 18410848867353960078
21524375 3 18411429418114703586
23175994 123 17686345265281600931
23402539 116 17692244557961573246
23419403 2 16463415811135824182
23557571 272 17981891053217514798
23558518 356 18264214767116646862
238 59 18119793726056509933
283562 15 18049719912529132418
305870 269 18335137613883679344
350125 39 18410293609739713515
469060 322 17973448990408106755
589210 1 18338503196974665478
6442390 28 18193583235248880755
6992083 37 18050829044942037738
74978 22 18342452591233366086
7808743 9 18339369689668602784
81228 2 17835532891459711250

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.99
4.08
1.36
0
1.56
0
-4.09
0
-0.02
0.02
0
-0.08
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.685

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3604
  -OEChem-09031415243D

 44 43  0     0  0  0  0  0  0999 V2000
   -4.3643   -0.0222   -0.0070 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3644    0.0228   -0.0039 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.7669    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.7659    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.2260    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2273    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.4968    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.4955    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -0.9883    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.8936    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.8512   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    0.9880    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9378    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.8036   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -1.4059   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -1.4077    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4372   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.3735    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    0.8435    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.8956   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.8674   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.8749    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.1391   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.1498    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1340   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1524    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.5912    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -0.4063   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -1.6236   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    1.7474    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.2652    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    0.3061    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.7103   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.2346   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    1.2175   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    0.4071    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    1.6557   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.5567    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.7874    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -1.3104    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.3837    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.6650   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.1553   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -1.1672   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3604

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
24
18
8
4
25
16
19
23
11
10
6
2
17
3
15
13
5
22
9
20
12
21
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -1.01
10 0.5
11 0.5
12 0.5
13 0.5
14 0.5
2 -1.01
3 0.5
4 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E1400000001

> <PUBCHEM_MMFF94_ENERGY>
44.9886

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17821731641646410217
10912923 1 18411138038916749163
11287383 113 18410575123454947690
12091667 2 17458344147618978729
13533116 47 15913055279074819710
14123238 8 18410573998036353027
1420 363 18409173233714396219
14251718 22 18408603694690097643
17834072 33 18333728043850091499
17834076 25 17704074010275039968
17844677 252 17894633651392026957
19489759 90 17203608173052164995
200 152 17131835365247234987
20281389 69 17603862257283345605
20645477 70 17989213603628519454
220451 1 18187090545961590946
22485316 2 18186799197176677146
23402539 116 18187076257042941869
23402655 69 18060138752044374214
300161 21 18409160043800978970
42788 4 18413671322529207344
522135 26 17458344135404015898
5374978 207 18272364274751197032
542803 24 17989489619052599136
57483677 66 18408320008042963715
90127 26 17530686510990019781

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
15.25
1.11
1.06
0
0
0.05
0
0.06
0
-0.03
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.411

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3590
  -OEChem-09031415243D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3465   -0.8464   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.7968   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.5983   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.0110   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.0855    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -0.6244   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.0216    0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4953   -0.0106    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.3926   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.4309   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.5823   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.6637   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.0747    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.1307   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.5964   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6834   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.0479    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.0075    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.7036    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.2456    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.3962   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.7369   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    2.1215   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    1.8342    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.5250   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    2.0750    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.7373   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -0.4147    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.7551    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
27
24
4
33
35
13
28
29
8
17
31
16
30
32
7
3
2
36
15
9
20
5
10
19
12
25
21
23
6
26
22
18
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.99
27 0.4
28 0.36
29 0.36
4 0.28
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 4 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E0600000001

> <PUBCHEM_MMFF94_ENERGY>
8.8545

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11097854103325807199
12162725 195 18334858320449940973
12932764 1 17346313817048651639
14144814 61 17821727225982232097
14325111 11 18411140233850752437
14390081 3 17775280552068995825
170605 34 18114748260512306732
18186145 218 17894348873748573325
190213 19 18412260640541902663
20645477 70 14273723036920921139
20711983 171 18411987935920403501
21028194 46 17989208139875951159
3248919 1 18408878551269982727

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
6.81
1.2
0.94
3.21
0.46
-0.31
0.06
-0.09
0.17
0.17
-0.73
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.872

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3585
  -OEChem-09031415243D

 64 67  0     1  0  0  0  0  0999 V2000
    5.5293   -0.7949   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -0.7954    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -1.3943    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.3941   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    1.1793    0.2689 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.1792   -0.2686 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5143    0.9718    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    0.9717   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    0.6887   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4346    0.6882    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.4454    0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0454   -0.4455   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9448   -0.7286   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -0.7291    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.5108    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.6857    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519    0.5110   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3149    2.6856   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.4453    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.4455   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.1328    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.7583    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -0.7579   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -0.1326   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -0.4454    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.4454   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.1329    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.7583    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.7580   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.1325   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    1.7134   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    1.2172    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278    1.7132    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.2173   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    0.7644   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    1.3660   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5241    0.7640    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    1.3653    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -1.0352   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -1.4557   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -1.0359    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4185   -1.4561    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.8811    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -0.5717    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    0.7767    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.0396    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.8407    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    3.1963   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9027    0.7770   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026    0.8816   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404   -0.5714   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0126    3.0398   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3868    2.8406   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415    3.1961    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -2.0818    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -2.0813   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.1094    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.0139    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.0133   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.1103   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    0.1445    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.0381    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.0376   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.1453   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 55  1  0  0  0  0
  4 12  1  0  0  0  0
  4 56  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 57  1  0  0  0  0
 22 28  1  0  0  0  0
 22 58  1  0  0  0  0
 23 29  2  0  0  0  0
 23 59  1  0  0  0  0
 24 30  2  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3585

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
31
45
8
51
29
50
56
19
9
2
32
7
66
30
57
6
15
40
43
55
26
60
11
41
59
28
58
14
61
54
21
27
63
18
33
16
65
38
53
10
13
25
22
62
49
4
23
34
42
64
39
24
36
17
35
5
37
48
44
3
12
46
20
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 0.5
11 0.7
12 0.7
13 0.28
14 0.28
15 0.5
16 0.5
17 0.5
18 0.5
19 -0.14
2 -0.56
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
4 -0.68
5 -1.01
55 0.4
56 0.4
57 0.15
58 0.15
59 0.15
6 -1.01
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 6 cation
6 1 5 7 9 11 13 rings
6 19 21 23 25 27 29 rings
6 2 6 8 10 12 14 rings
6 20 22 24 26 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000E0100000001

> <PUBCHEM_MMFF94_ENERGY>
109.2163

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410293605998088403
10066227 112 18131348626464224977
10066227 49 9655309128640482060
10625338 86 18341332215361627529
106641 1 16588314882575962257
11135609 127 16629952357418151184
11135926 11 14345785063750240155
11181472 205 18058457495385804305
11315181 36 17894351078142787093
11386260 185 13182729373576941770
11456790 92 17894623756531435464
11578821 258 18272652367841137681
11646440 116 16225766307135410724
11719270 70 16415480424395927478
11991303 11 16630517475032202004
12166972 35 13398629467943068322
12236239 1 16081088177506241467
125118 31 18334860524100902172
12516196 113 17167581600800023150
12539765 74 18335990809285457150
13533116 47 18114458964738052882
13668630 136 11815893457774551673
13685833 64 11818994084733071502
14251757 52 18411978070681185368
14251764 18 15719397247601296083
14344974 204 8429440525442829801
14344974 52 18411695505515946301
14849402 71 16443642292774215252
14856354 85 18187651332275186863
14933364 13 18410576184174810624
15131766 46 17984411104606336300
15183329 4 16343705421703985235
15419008 47 18410853256863751961
15461852 350 17989481940721777717
15716309 27 13334737929678967727
1577012 14 18412257341770168791
15849732 13 18060701705865703037
17093844 174 17821446864304033737
1754908 1 16153428367491845200
18335252 114 17561361786273150640
2026 5 11239462379838897364
21033648 29 18262509407982267920
21130935 74 17821728312451372411
21150785 3 17060336331917291373
21781051 124 10809632467870737592
21781055 127 17314243167854127126
21792961 116 17775008930021594662
22149856 69 16443625692910056348
22224240 67 18113335327424322274
23559900 14 16588590923395494884
23576562 1 17059197306622586237
24771293 8 17531809194636050460
3004659 81 15410891864153898114
3178227 256 13695874713822896804
335352 9 15770055042527389289
3383291 50 15357700799085629449
34797466 226 17968387805711122030
4073 2 18131355240788233871
4093350 32 18186799141674938498
4339292 15 8357961236287743561
4340502 62 18040711485958412450
437795 83 17417814968732234305
444735 82 18261115227149181404
44802255 64 18131062703161770047
4625314 4 18272090517788688158
49967989 163 14116934938528498253
504579 68 15697997448500309676
5104073 3 15647879427878716872
5385378 56 17168138988528424426
54039377 194 13254500000023930797
5758199 1 17240485797152848443
5937810 71 18060143081826031665
59682541 35 15502383347903971669
59755656 215 13758364366603540964
636775 8 14979947126087233093
9689198 14 18410014338033330600

> <PUBCHEM_SHAPE_MULTIPOLES>
583.95
27.95
1.59
1.49
0.05
1.23
0
11.92
0
0
0
0
-0.24
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1243.464

> <PUBCHEM_SHAPE_VOLUME>
326.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3559
  -OEChem-09031415243D

 49 51  0     0  0  0  0  0  0999 V2000
    9.1803   -0.0588    0.2206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    1.3659    0.4286 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.3073   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.6296   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.3825    0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.3608   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -0.9541   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8940    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.8337   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.9277    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.3371    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    0.2547   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -1.7227    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -0.9664   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    1.3792    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -1.7286    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -1.0632   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    1.2823    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.8510   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    0.0611    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.2595   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -0.9445    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.9506   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149   -0.3905    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6502    1.5046   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.8341    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -1.7553    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.2700   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    1.9158    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.2697    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.8422   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.1698   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.2257    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    1.7007    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.0251    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.4030    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -2.4451    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.0950   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    1.4897   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -1.8683   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    2.3433    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -1.3923    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -2.7523    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -2.0207   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    2.1673    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -1.9060    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.4858   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.9138    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    2.4585   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3559

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
443
437
168
99
236
408
450
409
169
51
386
2
227
394
204
199
310
279
370
327
326
112
73
369
392
403
200
57
293
182
438
15
97
81
231
387
416
259
224
245
215
250
78
61
319
75
229
359
213
400
209
424
6
206
43
122
334
448
33
47
295
178
273
230
291
98
141
451
323
107
473
110
248
208
114
371
434
217
401
341
405
297
120
308
256
3
276
313
404
109
8
457
477
72
421
471
284
299
162
222
74
79
104
487
466
63
221
459
292
244
119
436
216
86
255
472
155
116
50
311
283
335
294
133
358
195
482
131
439
77
118
68
378
44
329
249
12
290
480
121
212
102
447
253
270
87
474
49
318
95
445
396
422
268
322
414
306
425
272
444
374
373
58
338
108
483
381
25
60
235
175
214
30
260
10
475
430
336
288
80
296
242
357
410
65
103
17
263
280
391
285
289
305
383
219
129
11
138
269
172
101
360
390
262
211
382
258
376
234
225
92
332
243
274
7
412
56
302
456
435
355
55
343
346
307
142
317
300
181
146
190
372
191
282
139
106
193
125
402
399
16
375
349
76
171
85
316
485
287
148
156
240
210
406
418
304
32
40
423
442
154
105
460
94
247
66
454
166
463
486
325
170
254
461
361
207
395
413
31
339
388
96
163
467
365
164
261
264
117
301
201
115
144
20
239
312
356
347
367
128
397
197
89
39
14
137
351
238
111
465
278
62
275
27
151
368
330
45
5
389
205
363
186
83
468
9
440
352
152
303
177
320
426
173
393
331
187
362
127
257
277
167
22
223
377
267
18
64
194
4
180
48
82
478
143
470
159
353
59
420
398
427
198
417
42
46
29
88
13
469
158
34
52
476
481
26
93
380
233
286
140
446
309
145
153
455
484
38
23
441
453
192
157
100
69
71
37
428
407
385
479
411
183
35
174
337
126
160
433
298
113
147
462
271
419
340
123
176
161
28
84
91
185
314
228
19
226
246
344
132
124
149
24
252
232
130
165
179
196
464
348
67
449
251
189
342
237
36
452
345
90
188
384
202
41
366
379
54
220
241
184
333
281
203
324
364
21
135
415
265
136
321
53
431
315
218
134
150
328
70
350
266
432
458
429
354

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.27
11 0.27
12 -0.14
14 -0.15
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 0.42
2 -0.19
20 0.18
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.68
39 0.4
4 -0.57
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
6 0.42
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 12 14 15 17 18 20 rings
6 21 22 23 24 25 26 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000DE700000001

> <PUBCHEM_MMFF94_ENERGY>
63.1694

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385721371220542769
10165383 225 18335419055044158971
10299344 5 12973604443315717258
10391435 84 11167645582555973613
106641 1 10953744408565733942
10670039 82 18335977589513217797
10674148 151 17749105609045637904
10730089 173 18334575733593710753
11135609 99 9943223962371904585
11135926 11 16630535037438499759
11315181 36 8574715711396659503
11646440 116 16153427250836752156
11719270 70 17704354355855356606
11724838 91 9151172056804934242
11796584 16 18408886274260069370
12166972 35 13551193298749729190
12516196 113 11312058746709548971
12664476 115 18411134724257628817
12838862 33 16774069653388966614
13914758 101 18408603643699025656
14150022 121 13046211755246876479
14251752 14 18413387622727762995
14251764 18 13623529060839541250
14251764 46 18186238437825381755
1454969 45 12319735886536998706
14675020 138 18335686257934658570
14849402 71 14924240368685247038
14856354 85 14779551205606782651
14933364 13 18333169470742423945
15119646 104 16630253506305447743
15142383 8 18342458149532587020
15183329 4 17203890756320393931
15716309 27 11458423544439627627
15728490 51 11746944195961795409
1577012 14 17967803943298159691
18335252 98 8502658112815759920
18608769 82 18336549404458246027
19611394 137 17459488813271738003
19841028 212 18262234418792030578
20238998 120 18272370884680446944
20281389 69 18186518808679005789
21033648 29 18339068415276857392
21095086 128 8142089762881835848
21150785 3 14045742625211411851
21267235 1 11819270054026159530
21298829 104 16415491428217852451
21315759 40 14345794954579887027
21365058 27 15719110258165978155
21585482 111 18191867817866460589
21756936 100 18260263067277932315
21792934 111 17847053390719614144
22224240 67 13686296877430162492
23559900 14 17346025796594627563
246663 6 12324240559753322618
28498 318 18272091583119879798
3009799 131 17918274264154596330
3633792 109 18272655641290901634
4073 2 18041001803560746170
4098825 35 18410292536292963851
4325135 7 14620797102675672648
4339292 15 17417240070612286407
5385378 56 17531241721481115050
5758199 1 16442782423178356145
59682541 35 12396306962895970117
5969126 39 15410899535197331713
59755656 520 17676203598388548291
6009941 240 18334577975218785402
6081469 158 18343868789139853214
9953998 17 17603590725703927505

> <PUBCHEM_SHAPE_MULTIPOLES>
512.94
27.8
1.55
1.03
3.06
0.01
0.09
6.74
-0.77
0.77
-0.02
0.48
0.06
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.103

> <PUBCHEM_SHAPE_VOLUME>
289.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3519
  -OEChem-09031415243D

 24 24  0     0  0  0  0  0  0999 V2000
    0.3268   -2.5685   -0.3483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    2.7422   -0.4689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    0.5627    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.9415    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.1053   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.3299    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.0585   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.3802   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.2654   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.0878   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -1.5633    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.7896    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.6137    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.5360    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.0184   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.4102   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.2661   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -2.5910    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    1.5784    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.7681    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.7059   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432    1.0150   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -2.0767    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.6105    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
17
25
13
18
20
12
26
15
23
4
19
24
11
2
7
22
5
21
8
10
6
14
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.72
14 -0.15
15 0.55
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.57
4 -0.66
5 -0.85
6 -0.85
7 -0.14
8 0.2
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 7 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000DBF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8999

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408888408446695884
11471102 20 18409443682924281341
14251717 144 18409728447840737326
14993402 34 18410863161553110966
15207287 21 17821730502979229090
15477762 27 18409730655532970732
15775835 57 18335988652868281438
16945 1 18336281110086962824
18186145 218 18342185470221741157
200 152 18273208686469268709
20201158 50 18408605829563397291
20606313 2 18335420157964608644
20645477 70 18408602539813627471
21501925 9 18411132515726027680
21730867 7 18335420170685772438
221490 88 18262809591034763954
22959321 4 18337392742054490767
23419403 2 16328708221041266470
23559900 14 18411414020630294522
2748010 2 18121204395469895484
3060560 45 18412265030067187918
3286 77 18187361021584851556
57005193 9 18340759373834545351
57812782 119 18113899364125327361
58051976 378 18341613745613191573
581208 293 18409729556211246990
69090 78 18334572451964351099
7364860 26 18411702123042586940
9709674 26 18410016524720745775

> <PUBCHEM_SHAPE_MULTIPOLES>
291.62
6.56
2.31
0.85
5.71
0.04
0.16
0.22
0.06
-1.36
-0.36
0.1
-0.1
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.468

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3518
  -OEChem-09031415243D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.8292    0.6387    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.6933   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.3662   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.4851   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.2957    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.7144    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.6774    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    1.2617    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.7690    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.3609   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.9855   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.1998    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.0951    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -0.1172   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.0715    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.4111    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.3258   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    2.3794    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.3596    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.0689    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    2.1657    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.7897    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.4960    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.8297   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.9120   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    0.1626   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -0.8560   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -1.5934   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7642    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.9060   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.6383    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.4293   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    1.3575   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.2505   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.0204   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -2.0069   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
42
87
93
92
66
99
71
51
25
101
12
106
86
90
7
74
55
72
98
62
47
91
70
10
9
64
61
76
30
78
36
58
44
94
100
31
107
40
80
82
34
57
5
105
68
15
52
16
97
26
77
60
56
81
63
18
3
24
88
4
69
65
32
2
54
21
23
6
14
83
53
73
84
96
35
39
89
45
38
11
103
43
50
104
85
8
79
41
75
20
95
17
37
27
59
67
19
29
28
102
49
48
13
33
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.81
12 0.27
13 0.25
14 0.55
2 -0.7
3 -0.85
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.85
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 3 donor
1 4 donor
4 2 3 4 14 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000DBE00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0785

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17821447984452195812
11127187 94 18261956348868985167
11615757 297 15985101946668187624
12555020 224 18263076626426546390
15375358 24 18410292519371401530
15775835 57 17385994053824114119
17834072 14 18341043112174228664
17870717 6 18342189842598688742
18186145 218 17821999943357349253
200 152 17346596382857352092
20279233 1 18411987944947804538
20645476 183 17385996291581528067
20645477 70 17987801800749598646
20871999 31 18337098013130750773
22485316 2 18343301457671047184
23402539 116 18409443652849389508
23402655 69 18335980866029712012
23403322 49 18342738524507390910
23559900 14 18340761624582083392
27216 239 9511469935209962047
4175511 318 16660082196088948855
4921388 177 17530972418298984235
58051976 100 18410298020834150340
93112 12 18335140916476419412
9709674 26 18341900658308896118
9882013 296 11167939173429593478

> <PUBCHEM_SHAPE_MULTIPOLES>
268.19
8.51
1.79
0.98
11.09
0.31
-0.02
0.62
2.4
-1.23
-0.16
-0.72
0.19
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.768

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3516
  -OEChem-09031415243D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.6032   -0.2421   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.3452    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.6062   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.9329   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.6306    0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4813   -1.2532    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.0702   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -0.4316   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.6609   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.7282   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4547    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -1.9343    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.8429    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    2.9927    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.3931    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -2.0055   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.7342    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -0.6164   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.9129   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -2.6056   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.2535    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.7342    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -2.9444    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -1.0048    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -0.1378   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    2.9993   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    2.9747    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    3.9324   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3516

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
226
211
204
170
41
202
206
108
72
184
58
217
122
150
200
205
123
213
8
181
227
194
109
15
101
153
93
158
214
2
183
154
121
196
124
197
145
182
180
132
178
91
228
3
179
54
71
176
220
212
173
171
69
186
83
137
223
117
21
30
92
116
99
224
147
210
90
60
190
165
172
187
45
1
222
135
87
155
218
169
126
120
55
128
67
189
113
17
148
221
62
89
174
34
39
215
219
133
102
191
100
125
52
43
131
139
105
42
4
104
143
185
61
115
29
166
112
24
188
192
140
9
193
96
201
156
20
78
28
216
163
47
159
177
119
81
208
107
203
144
11
138
142
86
149
164
12
68
56
94
51
168
199
64
49
53
76
106
111
157
162
37
19
65
175
6
114
18
80
59
134
88
130
16
66
195
151
167
74
97
225
127
57
152
32
118
141
103
10
46
5
22
48
146
25
27
73
161
79
33
77
85
35
75
136
50
198
44
209
84
63
207
70
23
36
160
98
110
82
31
129
95
7
26
40
13
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
2 -0.68
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.4
3 -0.68
4 -0.36
5 0.28
6 0.28
7 0.28
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000DBC0000000E

> <PUBCHEM_MMFF94_ENERGY>
50.2763

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260544481370493066
10219947 1 18412826863350457646
10608611 8 18334573594319897005
10980938 120 18410575115091911886
11471102 20 18410007732595123662
12162725 195 18202005413034681547
124424 183 18040995111716426667
12654215 9 18334855004872111318
13134695 92 18337102380816740782
13922767 16 18408599262267978446
14123255 52 17906451378788368556
14144814 61 18341898471795937507
14251717 144 18411978048626152143
14648413 74 18262800803673737370
14993402 34 18272655632036419830
15442244 35 18268994180710861817
15501101 241 18187082866818327390
16945 1 18410859871402628606
18186145 218 18271537492871457402
200 152 18060128839397232471
20201158 50 18335138665734266723
20279233 1 17967536752886991451
20606313 2 18410571764769650606
20645477 70 18337668611994028447
20871998 22 18126287446162479798
21130352 189 18335700520444491453
21524375 3 17694789914378817540
21639500 275 18339912822626245373
22096605 113 18339355392006427581
22892500 29 18335695044403257485
23402655 69 18342732984331635349
23557571 272 13902196971669637275
2748010 2 17977111476440630046
305870 269 18122341547779785024
3060560 45 18131635569303653646
3248919 1 17632589257368665703
7364860 26 18340769338063466564
74978 22 18411703218137895655
81228 2 17832151519863580328
84936 182 17986105442516731672

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.79
2.32
0.79
7
1.52
-0.13
0.3
0.01
-2.41
0.04
0.47
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.885

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3503
  -OEChem-09031415243D

 68 71  0     0  0  0  0  0  0999 V2000
    0.9035   -1.5663    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    1.5663    1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.0530    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581   -0.0531    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -1.7876    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.7876    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.4313    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    3.4312    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0940   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.0941   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    0.4635   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.4636   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.4888    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.4888    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.6362   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.6362   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.0306   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.0306   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    1.6313   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.6312   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.6614    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.6614    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    1.2152   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.2151   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -1.2404    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.2404    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.1192    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    0.1192    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -1.0558    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    1.0557    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.8600   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.8599   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.9600   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    2.7299   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -0.9599   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -2.7300   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -2.2490    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.2489    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    2.1764   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -2.1763   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.9604   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.9604   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    0.5509   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    1.6905   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.1481   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.1919    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    3.5205   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    2.3775   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639   -1.6904   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4276   -0.5510   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -0.1480   -2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -3.1919    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -2.3775   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -3.5206   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.4792   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.5450   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    1.2310   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -2.4794   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -2.5448   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.2309   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.5760    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.5761    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.8797    3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.8801    3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464   -0.5554    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.7625    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -2.4184    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    1.2945    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2 22  1  0  0  0  0
  2 62  1  0  0  0  0
  3 27  1  0  0  0  0
  3 65  1  0  0  0  0
  4 28  1  0  0  0  0
  4 66  1  0  0  0  0
  5 29  1  0  0  0  0
  5 67  1  0  0  0  0
  6 30  1  0  0  0  0
  6 68  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 39  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3503

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.53
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 0.14
2 -0.53
20 0.14
21 0.08
22 0.08
23 -0.15
24 -0.15
25 0.09
26 0.09
27 0.08
28 0.08
29 0.08
3 -0.53
30 0.08
31 0.14
32 0.14
37 0.42
38 0.42
4 -0.53
41 0.15
42 0.15
5 -0.53
6 -0.53
61 0.45
62 0.45
63 0.06
64 0.06
65 0.45
66 0.45
67 0.45
68 0.45
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
3 19 33 34 hydrophobe
3 20 35 36 hydrophobe
6 10 12 14 18 22 24 rings
6 11 13 15 25 27 29 rings
6 12 14 16 26 28 30 rings
6 9 11 13 17 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
996

> <PUBCHEM_CONFORMER_ID>
00000DAF00000001

> <PUBCHEM_MMFF94_ENERGY>
171.4743

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.113

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18118409440743079162
10670039 82 17846504724608951069
10673678 19 14924812123828001454
10674148 151 18342471331552175220
11007060 377 17894908577023502851
11059845 2 17266652864002986122
11135609 187 17823130306246707836
12106331 60 18130792291467224127
12166972 35 18335416932871781989
12236239 1 18410574006626287964
12403259 415 15769776857537819063
12422481 6 18122626046049124452
12596602 18 18410856589704560667
12788726 201 18273215326425775115
13782708 43 15769775766558175807
13911987 19 17313678152105787548
14068700 675 18200867478751288629
14294032 229 17916881106214881401
14840074 17 18187368744268301044
14856354 85 17988644164111460935
15183329 4 18410574006626301429
15328684 2 18341047423999738801
15328829 1 18410575119022824373
15419008 47 15913331294620238960
15685185 35 17901396902920127276
1577012 14 18411986861930542677
16067689 68 18053084152529602666
17980427 23 18412272744103121917
18608769 82 16988845007710727103
18681886 176 17775007937673503604
19319366 153 18334007303283366074
19377110 9 18410855434358358530
20511986 3 18410567396835669156
21033648 29 15841259385593605834
21133410 230 14665840356927747883
21623969 137 17022906748478678026
21792961 116 16081364113024770554
2303208 19 15698002941720952077
23081809 10 18410573989446418432
23522609 53 18338537281866957017
23559900 14 17313384586559001373
23569914 152 15943673254793682655
23569943 247 18045494211057731754
249057 25 18410289182097397480
3178227 256 17458344127367820314
34797466 226 16988285395453439372
3633792 109 18041547080156007615
4015057 19 17313390071448658981
44880568 143 15502367929419909479
49967989 163 18199478842594121447
5265222 85 17131555071661006892
57527295 17 16153966003914955503
58083652 198 17894903036368121540
86090 222 16371869330656496002
9849439 229 17197994985999922273
9962374 69 17894900829483107490

> <PUBCHEM_SHAPE_MULTIPOLES>
735.07
18.61
2.75
2.39
0
0
0.15
0
0.94
0
-1.22
0
0
-6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1646.486

> <PUBCHEM_SHAPE_VOLUME>
392.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3494
  -OEChem-09031415243D

 51 53  0     1  0  0  0  0  0999 V2000
   -0.7238   -0.5647   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -0.2703    1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.1301    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.1773    0.0419 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.1642    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.9960   -0.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2093   -0.8413   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.1546   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.7498   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.1901    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6425   -0.8690   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -2.5950    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -2.1635   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.2729   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -0.9753    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    1.2443   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.6855    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    1.2754    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.2440    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.5888   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    3.5863    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    2.9310   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    3.9297   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.5761    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.8749    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -2.0638   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -0.3240   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -1.8864   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.1612   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.4821   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.2417   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.6642    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -0.0213   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -3.0906    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -2.6818    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -2.3510   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.1065   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -3.7426   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -4.0583    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -1.9823    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -0.4710    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -1.0158    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.7980   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642    1.1997   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    1.7025    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.0839    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.0102    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.8409   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.3644    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    3.1990   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    4.9749   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3494

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
161
173
208
37
209
186
181
74
31
194
32
113
81
195
93
184
177
73
206
22
125
196
63
77
145
212
136
193
39
178
188
197
169
110
217
98
72
201
91
103
219
166
76
215
138
24
94
102
41
108
128
180
130
16
144
183
70
71
40
42
187
14
66
151
131
62
185
35
198
56
79
112
214
134
121
46
190
172
160
162
29
105
65
64
119
140
57
44
152
175
68
114
52
100
192
27
9
95
26
99
2
207
167
124
58
87
168
45
148
6
139
104
182
15
33
25
147
61
28
211
203
88
48
85
174
59
200
143
50
164
117
106
60
165
213
129
133
146
34
83
218
127
199
101
84
216
153
189
111
170
19
202
82
10
132
171
154
123
96
92
159
149
120
156
80
135
191
69
142
176
67
51
36
141
86
53
107
205
97
54
13
109
49
158
75
126
122
11
116
118
17
21
157
3
137
204
30
20
18
5
38
7
115
150
12
47
78
4
179
55
23
155
8
43
210
163
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.48
15 0.5
16 0.5
17 0.66
18 -0.14
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -1.01
46 0.4
47 0.15
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
6 0.28
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 4 5 6 7 9 rings
5 8 11 12 13 14 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000DA600000001

> <PUBCHEM_MMFF94_ENERGY>
68.2342

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17181420234304021720
10366900 7 17240766164597864723
10763959 59 18265891368505785581
10906281 52 18334301993879552216
11045515 52 18265337218185544470
12035758 1 18189600813313854552
12156800 1 17478644241882595525
12166972 35 18059565855337306209
12553582 1 18341041905057005038
12617007 42 18410862023059814454
12788726 201 17975415711757483338
13004483 165 18197211439295858094
13009979 54 17845670152565599643
13134695 92 18412824668495263764
13149001 5 18114194067733679074
13533116 47 18339361976650559767
13590594 115 18266188240159693041
13681431 1 18409735071197207384
13899415 180 18266441140676486310
13911987 19 17972351549387688430
13955234 65 18268155425411964963
14251757 5 17903352606981063981
14347329 18 16373522932147487917
14713325 29 16015545383611123532
15210252 30 17968385524571765340
15238133 3 17389082466017534973
15664445 248 18201455644636702718
15806764 133 18113612362058457261
1601671 61 18411412934573482020
17357779 13 18266725901234340612
17492 89 18341889749334960207
17818456 19 17632020728479457193
1813 80 18339638936888622354
18186145 218 18040708191296054715
18335252 114 18195798576098352005
18785283 64 18190466145553588360
19078846 21 17969488330291673033
20600515 1 18187635878454783402
21285901 2 17769941173033052774
21365058 113 18336846198902417183
21503847 285 18334293154662666545
21524375 3 17467338359008992520
21641784 216 18045805411475516182
221357 26 18262235522027932141
22149856 69 17983576588429721019
2255824 54 18341610468511199982
23419403 2 17537953179644267964
23558518 356 17975965785182900794
23559900 14 18408321095207733971
23566358 27 18267590276630811031
238 59 18193846065788136478
25222932 49 14684068705064253127
266924 78 18052849075408759354
283562 15 18047477725591123906
312423 11 17987796440588338463
340366 18 18202844336175349255
350125 39 17832717046839927970
4409770 3 17473821727942703036
46194498 28 18187088394499376655
474 4 18118673551261860009
5281201 14 18409168822772206375
57262259 84 17979923705125263726
5895379 119 17631470993945785561
6049 1 17821717339357829303
621550 5 17968387732095154903
6287921 2 18190181380969636935
633830 44 18260822722769501707
6442390 28 17545900672389672907
6443956 14 18412826876388177916
6823239 73 16588595309058276749
70251023 43 18410562986510697015
7164475 11 17904204729041222614
7364860 26 18340485676811284628
7399639 24 17614858734580331323
7495541 125 17968386713950976699
81228 2 18046356232304194792
84936 182 18056478593335947009
9971528 1 18271516524820006434
9981440 41 17764297736377605825

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
8.47
4.11
1.49
11.93
3.52
-0.07
-4.71
1.1
-5.45
0.62
0.16
0.17
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.804

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3488
  -OEChem-09031415243D

 61 63  0     0  0  0  0  0  0999 V2000
    3.1470    0.0558   -4.0837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    1.3631   -0.3981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.9169   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.3435   -1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    1.8834    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.8376    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -1.2547    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -2.3243    0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.1965    0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.5797    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -3.4350   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -4.7719    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -3.2928   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -5.0103    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -3.5336    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -4.8746    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.1463   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    2.2808   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    3.7187    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    4.4938    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.3773   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    2.8861    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    3.1019   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    3.6104    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    3.6484    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.2418    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.2599   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.9365    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.5865   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -1.8454   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.3223   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.5383   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -0.8695    2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.4107   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -4.8198   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -5.5860   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -4.0202   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.2989   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -6.0133    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -4.3028    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.7251    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -3.5034    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -5.6878    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -4.9835    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -2.3880    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.4850    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    4.9599   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    5.3277    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.9020   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.8070    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    3.1800   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    4.0829    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    3.2489    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    4.2803    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    2.8498   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.5115   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.7952   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -2.2564   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    0.2111    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.1387    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906   -1.4029    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  6 26  2  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 45  1  0  0  0  0
  9 17  1  0  0  0  0
  9 46  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3488

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
262
30
173
259
111
165
106
132
100
134
144
160
243
80
177
244
226
163
228
246
77
158
145
97
251
25
47
195
213
86
62
15
50
254
99
52
250
185
184
209
182
152
109
211
56
113
234
205
214
258
5
180
74
153
221
203
240
55
224
197
157
206
151
255
146
191
37
83
38
117
223
198
179
32
170
28
22
35
21
190
196
161
245
155
140
148
156
96
229
14
33
137
115
238
107
82
183
122
81
167
218
116
178
51
252
19
200
90
242
93
119
110
45
46
189
88
260
18
23
131
133
263
207
147
34
193
257
11
59
17
129
87
53
208
222
164
70
91
166
174
101
118
172
256
249
187
58
192
44
89
60
94
57
142
149
175
201
169
219
104
139
85
71
210
75
48
215
123
39
61
98
42
253
159
171
150
124
241
176
73
67
186
41
181
217
108
63
247
92
235
49
188
261
65
29
162
143
68
220
40
233
112
26
64
230
31
79
36
199
128
3
12
27
194
212
120
168
138
248
225
237
69
16
43
13
95
231
141
114
6
126
127
76
125
105
202
136
130
232
239
154
2
66
204
10
236
8
84
121
135
102
78
54
9
227
72
7
103
216
4
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.73
11 0.3
17 0.87
18 -0.01
19 -0.14
2 1.45
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.3
26 0.54
27 0.09
28 0.08
29 -0.15
3 -0.57
30 -0.15
31 0.18
32 -0.15
33 0.28
4 -0.65
45 0.37
46 0.42
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
55 0.37
56 0.15
57 0.15
58 0.15
6 -0.57
7 -0.36
8 -0.73
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 11 12 13 14 15 16 rings
6 18 19 21 22 23 24 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000DA000000001

> <PUBCHEM_MMFF94_ENERGY>
56.3205

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.895

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18044110165777016703
13122387 1 16899329045808184755
14251757 5 18267605566745780214
144659 178 18337381652944947890
14725015 67 18268130003706423745
161222 619 15954722762109966626
17627616 140 17401213270163469447
20764821 26 18411136917930278026
3493558 16 16163573832565797444
394071 54 17113554064765654131
42626532 9 18198931204726260390
4394409 98 17972574625139849341
445580 102 17618775203693755629
474144 1 16535978918328661662
5081480 168 17337076953087280926
5309563 4 17113812454402949963
6287921 2 16757783992032915982

> <PUBCHEM_SHAPE_MULTIPOLES>
640.55
8.32
7.8
2.58
0.5
4.38
1.78
0.71
1.73
-6.02
-4.34
3.33
0.41
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1324.831

> <PUBCHEM_SHAPE_VOLUME>
365.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3478
  -OEChem-09031415243D

 58 60  0     0  0  0  0  0  0999 V2000
   -4.0331    0.0044   -0.7568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.6511   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.1147   -2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    0.1754   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.5851    2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -2.9908    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.3025   -0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    3.3603    0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.8965   -0.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.7117   -0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -3.8089   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -5.2326    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -3.1687    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -5.2980    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -3.2375    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -4.6652    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -1.9701   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.3656   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    3.5155    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    2.0337    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.7724   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    4.6639    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    3.1085    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.8473   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.2522    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.0805    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    1.2933    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0123    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -0.1086   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    1.1725   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.8789   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -3.8665   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -5.8763   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -5.6427   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -3.6906   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.1227   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -6.3445    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -4.7930    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -2.8499    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5932    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -5.2713    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -4.6682    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -3.1369    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.6596    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    5.1998   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    5.3910    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.7291    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    1.2644   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    3.6184    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    3.1534   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.7960    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    5.1429    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    3.7002   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.4847    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.6643   -2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -1.0055   -3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.8744   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3588   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  1  0  0  0  0
  7 44  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3478

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
128
55
109
23
64
50
137
65
132
56
49
19
84
103
136
101
156
159
94
125
22
29
96
152
113
144
69
123
35
116
131
108
124
146
98
71
139
75
43
52
41
4
33
72
134
88
77
90
39
115
27
151
120
28
26
48
58
93
53
155
73
110
154
138
46
62
42
60
74
99
127
21
130
37
68
135
79
25
86
57
8
63
107
143
91
100
95
18
17
121
105
147
153
14
78
66
157
80
106
89
92
9
150
30
7
54
5
16
118
76
142
10
45
149
40
111
158
24
31
3
104
81
126
141
61
15
34
83
13
70
51
97
6
145
67
148
44
85
59
87
129
2
114
117
133
20
32
112
12
82
119
11
102
38
36
47
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.62
11 0.3
17 0.87
18 -0.01
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 -0.15
25 0.3
26 0.54
27 0.4
28 0.16
29 0.17
3 -0.65
30 0.16
31 0.14
4 -0.65
43 0.37
44 0.42
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
53 0.37
54 0.15
55 0.15
6 -0.73
7 -0.79
8 -0.73
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 11 12 13 14 15 16 rings
6 18 19 20 21 23 24 rings
6 9 10 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000D9600000001

> <PUBCHEM_MMFF94_ENERGY>
36.9822

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.966

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17911242711829531277
10838868 158 17904202878210635120
12156800 1 11297329942151383089
13122387 1 17692522317411342177
14251757 5 18267042681464612830
161222 619 16030701227877148946
17627616 140 17977108954915162270
18603816 31 15906618583882843158
19319366 153 18336271128514414604
20764821 26 18339071597335875242
20775438 99 17695886097290745791
394071 54 16318379627326907194
42626532 9 17830464130740778810
437795 70 17987817223649994334
46939830 39 16091283025723903290
474144 1 17688315581850316278
57828716 94 16955372365549359190
9982175 49 17756716230986264754

> <PUBCHEM_SHAPE_MULTIPOLES>
593.43
8.54
7.97
1.97
4.07
3.97
-0.11
-3.87
4.18
1.57
-4.11
0.77
0.74
-3.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1229.604

> <PUBCHEM_SHAPE_VOLUME>
337.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3476
  -OEChem-09031415243D

 68 70  0     0  0  0  0  0  0999 V2000
   -2.5584   -3.3766   -1.0960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -0.4212   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -4.5060   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -3.2353   -2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.2676    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.7281    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3636   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -1.9266   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.9404    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -0.8904    1.4875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    3.4161    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    1.7618   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    2.6792    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.6840    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.4667   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    2.4584   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    3.5791    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.6212   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    1.6904   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    2.8600   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    2.8293   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -3.3694   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.5976    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    3.7622   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -3.3544    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -3.3603    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.2702    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -2.1362    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    3.8888   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -3.9727    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -2.7614   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -3.9682    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -2.7569   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    3.4098   -2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    4.4197    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.8074   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    3.2557    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    1.7122    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.7165    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    3.2624    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    3.4452   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    1.8967   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    3.4334   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    1.8834   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    4.1315    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    4.1342    3.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    2.6073    3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    0.0915    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.0133    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    1.9797    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    1.0695   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    4.7884   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    3.7688   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -4.2690    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -3.3972    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -2.1914    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.1086    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    4.3532   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    4.6823   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    3.4297   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -4.4458    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -2.2812   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.4615    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.4382    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.2802   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.4033   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    4.1165   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    3.4511   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  1  0  0  0  0
  8 49  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 63  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3476

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
173
172
41
80
97
74
45
57
89
91
18
170
22
149
100
139
124
160
163
14
44
130
96
154
150
157
111
102
94
36
167
161
54
64
123
148
49
104
51
78
60
42
24
27
79
90
114
131
84
117
158
43
122
35
132
2
125
68
48
93
165
65
113
121
133
106
76
151
71
128
127
155
69
37
168
55
109
153
53
72
16
164
28
4
126
142
146
144
15
141
145
105
56
46
58
107
171
5
110
135
61
166
108
39
119
147
29
87
129
85
23
70
32
116
81
99
162
103
118
10
92
62
169
59
83
66
21
8
47
52
140
50
143
98
26
156
137
77
38
159
20
86
6
67
95
7
19
75
63
112
17
120
136
11
9
138
3
88
115
30
82
34
25
33
134
152
73
101
12
31
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 -0.73
12 0.3
18 0.87
19 0.44
2 -0.57
20 -0.28
21 -0.12
22 -0.01
23 0.62
24 0.14
25 0.14
26 -0.14
27 0.69
28 0.3
29 0.14
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.65
48 0.37
49 0.42
5 -0.57
6 -0.57
61 0.15
62 0.15
63 0.37
64 0.15
65 0.15
7 -0.73
8 -0.79
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 9 19 20 21 23 rings
6 11 12 13 14 15 16 rings
6 22 26 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000D9400000001

> <PUBCHEM_MMFF94_ENERGY>
27.613

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 135 16532077971686572177
10305334 12 18411985775367166492
10653451 467 14954364319790891337
10815517 723 18052238623866468178
11059048 146 18337114565639108748
11513181 2 17702653342067540071
12788726 201 18124596650164591999
12978246 48 18412257303468475555
13398642 44 18268724809442946369
15297060 5 17845929637531898586
15351339 4 17830155162913683954
16112460 7 18336261327842416592
161222 619 18120400691024249841
20737093 172 15388163065250592741
20739085 24 17836085572114419618
20764821 26 17471268679312611788
21796203 349 17900277316424474568
245318 6 18127976300185576049
3534868 343 18054192622953210535
437795 96 16967161216508173289
50150288 127 18057059088594437801
5895379 119 18268136729930930834
9980921 221 17684392907369525572

> <PUBCHEM_SHAPE_MULTIPOLES>
654.28
10.63
8.24
2.3
1.89
3.59
0.67
-10.19
2.97
0.09
-1.16
1.31
-0.78
-6.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.026

> <PUBCHEM_SHAPE_VOLUME>
376.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3475
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
    1.8740    1.9617    0.5673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.2081   -1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.8327   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    2.4425    1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.1108   -1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.4515   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    1.2852    0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -1.4880   -0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7196   -0.0941   -0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7046   -1.8639    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.2900    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.3259   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    0.7898   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -1.0438    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.9928   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.5218    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.1439   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.2019    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7336   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.9926   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.3383    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -2.9486   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -2.2157   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -0.1283   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -1.6157    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -2.9372    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.8713    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    0.8950    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.9566   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.6221   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.8453   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    1.8209   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -1.5028    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -0.9456    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.2965    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    1.1118    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.7054   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.0844    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.2899   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -1.9077    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -3.6898    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -3.4330   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -2.6775   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3475

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
61
63
83
73
18
26
54
4
89
57
14
75
32
76
74
77
49
84
28
42
68
50
53
62
41
59
64
69
40
48
27
20
45
55
82
36
5
79
81
44
70
65
24
51
31
10
22
80
88
39
13
15
21
2
85
67
47
25
71
29
66
43
17
33
16
12
19
34
3
56
58
35
23
6
60
52
7
30
9
11
78
46
87
86
8
38
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
12 0.27
13 0.27
15 0.87
16 -0.01
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.14
3 -0.65
35 0.37
36 0.42
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
5 -0.55
6 -0.42
7 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
5 5 8 9 12 13 rings
5 8 9 10 11 14 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000D9300000001

> <PUBCHEM_MMFF94_ENERGY>
33.4719

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17680710638242908580
10498660 4 8214134183849015070
10692045 39 18341624677201752355
10730089 43 13183017423942567738
10928967 22 17967530190198420155
11128504 68 14345798240235162539
11370993 144 18412265051858730097
11405975 8 18412825802709806945
11543360 7 12179836217468165633
11552529 35 17557143114707716039
11595378 159 15913056446899359049
11796584 16 17968652714355386678
12107183 9 17987808397518457593
12633257 1 17846781810155413647
12644460 14 17917145117442791136
12670546 177 14707211010883275227
13103583 49 17418094299870799854
13533116 47 18198621228225188747
13583140 156 17701249472362193297
13914758 101 18202560654281513677
13955234 65 18267027343899684056
14123255 352 10375861966258320262
14251732 14 15647349553811132587
14251751 18 17676478433118537314
14251757 5 17313658227599994869
14251758 9 17774728558740910689
14251764 30 18261119547163328114
14251764 38 10015044018363270211
14252887 29 18342164584207387016
14420673 8 18265057942332803111
14528608 73 11602824605248801579
14950920 106 18057344940454352707
15463212 79 11383826048720307797
15537594 2 18342179972969954182
16991981 162 14274277148180587063
17349148 13 16774079600702055397
1768 210 12253342997754531206
1813 80 18260548917945304508
19078846 21 17060066985601534505
193927 3 18334861580446156642
20645477 70 18339062891384503197
20693207 138 17603579751018150213
20715895 44 13038363415050583371
20775530 9 18047184147175299618
20832881 197 18341052921552452858
21403212 168 18199194984637768865
21521721 280 18198908209730151576
2215653 11 18187074058257219167
22950370 63 17676497141853439045
235170 7 14129053703585643459
23559900 14 18260259763466802741
2838139 119 8070022268749443038
312425 83 13190884360450726034
314194 84 18343858910135129086
341906 21 13614524081919414179
3421961 26 18343576352842418936
5104073 3 17846502586406236827
5486654 36 18338242544057019280
7097593 13 17915171536756732101
9841814 1 17988926678364553440

> <PUBCHEM_SHAPE_MULTIPOLES>
424.05
12.55
2.63
1.72
2.59
0.23
-0.33
-8.28
-1.71
-2.93
-0.28
0.7
0.09
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.102

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3474
  -OEChem-09031415243D

 43 45  0     1  0  0  0  0  0999 V2000
    5.9539    3.5710    0.9840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.1475   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    0.4147   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    2.8792    0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    0.5821   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.5976    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.8450   -1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.6561   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.3583   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.5934    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.3895    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.2215   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    1.5169    0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9679    1.3583   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.7563   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.4850    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.8099    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -0.1352   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.3912    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.2295   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310    2.7988   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.8021   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    2.4780    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -3.8118    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.6024    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.3498    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.3420    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.4742    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    2.2069   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.3035   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.5536   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.6177    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.9953    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -2.2667    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    1.1388   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    2.8038   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    3.6797   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.6342   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3414    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -4.7529    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -4.3835    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.4233   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364    3.7055   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  2  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3474

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
117
472
596
359
532
477
579
551
222
193
662
438
506
421
19
147
514
688
588
344
441
246
583
501
420
328
8
254
358
288
482
539
194
43
658
143
569
589
437
339
650
527
369
100
513
92
450
317
590
412
28
331
271
136
526
631
486
592
632
154
36
575
593
398
281
466
298
72
177
24
556
660
235
368
516
55
113
227
27
370
479
546
618
508
458
322
423
261
239
641
66
457
46
21
2
231
162
63
657
126
661
39
25
547
523
653
134
232
178
550
38
23
122
65
291
48
212
34
20
607
3
367
311
213
163
5
248
51
31
96
142
577
6
9
196
22
330
159
507
17
29
61
70
624
174
272
167
16
35
535
187
287
211
118
168
384
690
69
440
463

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.1
11 0.09
12 0.31
13 0.28
14 0.28
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 -0.15
2 -0.43
20 -0.15
21 0.28
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 0.4
3 -0.68
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.4
43 0.4
5 -0.57
6 -0.6
7 -0.62
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
6 10 11 17 19 24 25 rings
6 7 8 9 12 15 22 rings
6 9 12 16 20 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000D9200000001

> <PUBCHEM_MMFF94_ENERGY>
92.9075

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18042416737422898334
10319926 262 18263070180666637458
10493431 412 18334012800719652629
10675989 125 18269274573646250440
12107183 9 18188752995480430168
12403259 118 17975967980580738080
12403259 415 18269003144982919694
12925494 130 18195240246490868089
13383665 225 17972619928296255604
13540713 4 18268726046504459462
13726171 33 18118411880686157416
13944108 23 17761777260938112365
13955234 65 17972598780468672731
13965767 371 17822279159318379710
14565420 104 18260827051922437273
14747281 78 18057909998735484756
14790565 3 18265896865646958921
17980427 26 18266720446673828422
20642791 13 18191865836852042775
20715895 44 18411979152854779520
21033648 29 18334018297977455545
21049683 118 18187914084708369419
23557571 272 18191311678849384062
23559900 14 18341616993395035318
23569914 152 17484825735446572300
23845131 108 18187366485601430115
2747138 104 18043266806826553603
283562 15 18118112800633063539
2838139 119 18341326717438855117
495365 180 17989479732628896242
5104073 3 18114735032092059610
53794403 172 18262244433637555661
57527585 21 17835793471394043540
633830 44 18341602686431198167
7808743 9 18263074560462803201
9658208 31 18261686912538217407

> <PUBCHEM_SHAPE_MULTIPOLES>
503.5
14.93
4.71
1.12
11.61
0.76
-0.08
-19.84
-0.53
2.23
1.79
-0.86
0.42
3.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.135

> <PUBCHEM_SHAPE_VOLUME>
276.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3463
  -OEChem-09031415243D

 40 40  0     0  0  0  0  0  0999 V2000
   -0.6630    0.1444    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.5237    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.2145    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    0.1813   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.3825   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.3361    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5104   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.8246   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.4312    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.3489    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.0907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.3737    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.9733    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.7515   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -1.5953   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.5328   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.5226    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    1.8872   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.7507   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.5975   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.9712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    2.3388    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.9483   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.2486   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    1.3608   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.0221   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.7868   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.4515   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.8562   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    2.1030    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.8357    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.9789    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.5897   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -0.7194   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -3.4771   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3970   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5947    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.0691    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    2.8018   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    1.6810   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3463

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
60
54
41
53
50
73
39
34
11
40
69
8
64
9
71
33
15
62
10
57
72
66
38
16
74
75
58
48
7
44
46
55
13
65
19
2
49
23
36
70
1
25
28
20
31
18
27
21
45
26
30
17
61
14
24
47
12
42
4
37
29
51
56
43
52
22
67
32
6
68
5
59
35
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.66
11 0.08
12 -0.14
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 0.14
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
4 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
3 4 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D8700000003

> <PUBCHEM_MMFF94_ENERGY>
49.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410566280434231675
10366900 7 16487257681770787506
11615757 297 12895075102483202010
12553582 1 18200613465420701472
12592029 89 18334864870623370403
12670545 2 18335702715357460934
12788726 201 18129952177998832096
14251751 93 17532360981463216389
14386348 63 17704354381197248726
14787075 74 11311757489371890397
15375358 24 17989205958116811374
15880784 105 15195567909406325916
17834072 14 17989486329091793576
17870717 6 18059310802434788213
20279233 1 17704075105417886426
20511986 3 18261936527742399456
20645477 70 18059296568770854428
20871999 31 18338240465630392917
21652331 79 9151169848585335658
22485316 2 18411135848673559296
23402539 116 18341603807280706917
23402655 69 18113905983034070420
23557571 272 18131068174380925000
23559900 14 18130516249433939964
2838139 119 17313929824510614485
300161 21 18408885157146221684
3004659 81 18408325462946439110
4921388 177 16588593127114898035
5283173 99 18343015567020382233
543358 83 18334580135613442284
559249 180 18335976484915130827
573450 72 18335692849717258027
58051976 100 18187650214696855759
633830 44 16660645145979287609
6442390 28 10665234743555183616
67856867 119 18261670502011660680
9709674 26 18201442535663454039
9882013 296 11312059850426102977

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.25
2.06
1.16
1.15
0.56
0.24
-1.5
1.65
-1.42
0
1.49
0.08
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.238

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3454
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.0322    0.4769    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    1.5268    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -1.6926   -0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    1.0628    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.8327   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.2650   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    2.1778   -0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.0467    0.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -3.1366    0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    0.1163   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    0.4257   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.0563   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    0.8807   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    2.1174   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.1975    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.2950   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.3411    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.7764    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.8339   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    1.1165   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.5778   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -0.0616    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -0.4597    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.3695   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -2.0132    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    2.9622   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -1.8813   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    2.1145    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -2.6008   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -3.6864    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -3.6314    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
37
11
33
18
27
47
41
25
23
32
46
28
39
48
13
34
17
38
22
42
21
3
4
50
5
14
51
20
26
12
7
19
15
8
24
6
16
43
2
9
10
45
31
44
30
35
40
29
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.54
12 -0.07
13 0.14
14 0.04
15 0.28
16 0.28
17 0.87
18 0.55
2 -0.68
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
1 8 donor
1 9 donor
3 5 7 14 cation
5 5 7 12 13 14 rings
6 6 8 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000D7E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0375

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.143

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18408319990978807878
11806522 49 18335695082957794646
12107183 9 17838624353511753851
12251169 10 18413113853207451773
12553582 1 18260276230423779743
13533116 47 18412825815895382627
13862211 1 18334285466924446802
14251717 144 18334851761845002070
14252887 29 18186524271951233568
14386348 63 16950285113618350699
14790565 3 18190468358053362948
14844126 61 16891154193925699346
15375462 189 18335986389114619683
15475509 84 17841434726607693400
15501101 241 18259984877117519796
19050596 39 18270970149762649809
200 152 18270108128477944647
20279233 1 17240760705409516611
20281475 54 18335702710809117420
20645477 70 17968366953032677623
20871998 22 18261676948271658388
21065198 48 18273496758558015531
21427221 339 18129395799624305035
21673915 165 18339074998924138767
22445834 79 18413106186569327423
2255824 54 18189904286543381908
23557571 272 16443610316747704732
23598291 2 18341905103520647061
2748010 2 18048015399577073292
33824 294 18261947535501232594
7097593 13 18341056216145867889

> <PUBCHEM_SHAPE_MULTIPOLES>
322.05
8.73
2.41
1.06
6.3
1.03
0.24
1.59
2.24
-1.48
-0.02
1.2
-0.24
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.596

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3448
  -OEChem-09031415243D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.8974    1.7369   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.4307    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.2171    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.8866   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.5735    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.4536    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -1.0599   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.8299   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.2880   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.4407    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.0124    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -2.3576   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.8130   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.9408   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    1.6655   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    2.1148    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    0.4993    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.2924   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3448

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.62
17 0.36
18 0.37
2 -0.57
3 -0.9
4 -0.39
5 0.14
6 -0.12
7 0.27
8 -0.06
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 1 4 6 8 10 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D7800000001

> <PUBCHEM_MMFF94_ENERGY>
9.9936

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339350967757596234
12897270 3 18410573985220159502
16945 1 18265896860760875052
18185500 45 18192150391187987362
19973954 147 18411421687321094956
21040471 1 18049161060079798692
23552423 10 18261116265934349214
241688 4 18336549334852318592
2748010 2 18410574006636856788
29004967 10 18338238266232500058
369184 2 18261951856069228594
5084963 1 18272937149904508242

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.14
1.76
0.6
0.04
0.05
-0.01
-0.46
0.03
-0.08
-0.03
0.08
-0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.243

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3447
  -OEChem-09031415243D

 46 46  0     0  0  0  0  0  0999 V2000
   -0.4358    0.4070    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.5959   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.5217   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.5429   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    0.2621   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -0.4430    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    1.7671    0.2916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -0.6323    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.7083   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -1.2081   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1730    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -1.1347   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.1765    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.4546    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    1.5622    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.6046    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.5514   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.4823    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    1.6106   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -0.5561    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    0.6025   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -0.5908   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5003   -1.8978    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.1883    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    0.4135    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.7481   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.1391   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.2547   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.6605   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.8596    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.7852    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -1.7053    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -1.5952   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    2.3906   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -1.4692    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    2.4829   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -1.4032    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -1.4389    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2143   -0.1529    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    2.5600    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811    1.9604    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -0.5370   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4623    0.2501    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733   -2.7473   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626   -1.9731    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5664   -1.9840   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3447

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
55
78
58
36
84
48
14
80
75
8
46
71
54
42
16
29
50
83
74
27
22
17
49
67
10
53
19
66
38
20
25
31
73
5
41
30
63
65
11
77
35
51
12
64
61
23
60
76
15
43
79
62
70
47
13
37
44
57
24
40
59
68
32
69
26
45
28
39
4
7
21
81
33
56
3
18
6
34
2
72
52
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
11 0.06
12 0.25
13 0.66
14 0.08
15 -0.15
16 -0.15
17 0.09
18 0.55
19 -0.15
2 -0.57
20 -0.15
21 0.63
22 0.28
3 -0.43
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.57
40 0.4
41 0.4
5 -0.7
6 -0.85
7 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 6 donor
1 7 donor
4 5 6 7 18 cation
4 8 9 10 11 hydrophobe
6 14 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D7700000001

> <PUBCHEM_MMFF94_ENERGY>
53.7822

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408323298884230498
10076449 9 18202004348162451587
10299344 5 13542463159809306908
10666366 153 12252175235412754258
10674148 151 18408327675730251403
10883706 142 11818995172209051877
10968037 39 18409167693248463945
11315181 36 18201440260127287825
12082328 90 18130507431576216573
14123256 10 17346599668939876158
14142895 15 18342457097418879404
14251764 18 16732701636347536656
14251764 46 17312822675987496763
14918687 75 17060050511040690119
15461852 350 18333735723183038694
15510794 2 18410297995724320422
15849732 13 18413671305760840924
18335252 98 18202567271998266822
20554085 129 17676199183335787040
20621476 8 9007060157967261947
21049683 271 17989204863111836856
21150785 3 17917710197762748956
21267235 1 13182732654372421891
21403212 168 13406791130039406904
22224240 67 17894630353611354994
23081809 10 16414922933868015618
232437 2 18409730656145257706
23559900 14 18334857242260266713
246663 6 16702584930362350591
28498 318 11314024674085074658
300161 21 17603588500278112434
34797466 226 15985106315362291800
4325135 7 17989205949896207036
59682541 35 17989205966638544530
67123 10 18411418418930110502
9995097 26 18341332266848188379

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
30.13
1.5
0.9
35.24
0.22
0.02
-2.9
-2.51
-1.03
-0.14
-0.23
-0.03
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.816

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3446
  -OEChem-09031415243D

 29 29  0     0  0  0  0  0  0999 V2000
    2.3571    1.7533   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.2795    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -2.4489    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.1812   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.6919   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.2246    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.6125   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    1.3007    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.7912    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.0927   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.1622    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    0.3991   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.7034   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -0.0601   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.9543   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    1.5533    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.3330    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -0.9001   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    2.3394    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.7225    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.4761   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.7948    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.0356   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.5989   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.2738    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.7979    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.4427   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -2.8616   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.1169    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3446

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
21
6
11
2
18
17
19
1
10
4
7
20
9
16
13
5
14
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.06
11 0.27
12 0.66
2 -0.57
27 0.36
28 0.36
29 0.5
3 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 12 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D7600000003

> <PUBCHEM_MMFF94_ENERGY>
22.5887

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17313105241421592613
12326174 3 17459747004170842682
12423570 1 16742771973104771927
12491281 212 17631472144806577361
12716758 59 17703795786208894391
12897270 3 17489593371866063837
13024252 1 12829753185153841981
14325111 11 18408323314935465213
15775835 57 18410862035734044269
16945 1 18339090280543923757
18186145 218 18335701667169169732
20653085 51 17916327011549684676
21028194 46 18113621196210079119
23402539 116 18130212852374477303
23552423 10 18340770334316531319
305870 269 18264208019543377698
353137 74 18272087184561730745
369184 2 18260547856993170117
5084963 1 18413385427989178440
528862 383 18116709617104120099
68250623 7 18200883850749798599
7364860 26 17984421836837643207

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.04
1.76
1.03
0.4
0.39
0.03
-1.1
0.1
0.18
-0.38
-0.1
0.15
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.471

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3440
  -OEChem-09031415243D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.5979    2.9547    0.0275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.2607    0.0070 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    0.0886   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.9877    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.5312    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.3535    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.6916   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.0029    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    0.2647   -1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.0623    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2221    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.1037    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -1.0238    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.1702    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    1.3084    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.3883    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.8225    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.4205    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.1107    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.5011    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -0.1077   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.9298    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    1.7744    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    1.7920   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.9114    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    2.2342    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    1.6821    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -0.5885   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    1.1329   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    0.5049    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -0.6886   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -4.2366    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3440

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
7
18
4
21
14
20
15
9
17
10
13
5
6
16
3
8
12
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.1
11 -0.01
12 0.09
13 -0.15
14 0.55
15 -0.15
16 0.18
17 -0.04
18 0.63
19 -0.15
2 1.45
20 -0.15
21 -0.01
22 0.15
25 0.4
26 0.15
27 0.15
28 0.42
29 0.42
3 -0.28
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.87
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
3 6 7 18 anion
5 3 17 19 20 21 rings
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D7000000001

> <PUBCHEM_MMFF94_ENERGY>
44.6593

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834115629789003915
11578080 2 17097482091037111727
12236239 1 17531245076208878784
12390115 104 18199763452648907873
12592029 89 18335422340087700330
12916748 109 18411421717686728424
13052359 8 18261672696191270979
13140716 1 18121503719581498065
13533116 47 17988925527592925406
13544592 145 18272098180226342630
13583140 156 16877947160836591480
13862211 1 18338232768964628299
15042514 8 18263931118870803083
15099037 51 18410293640104703708
15196674 1 18339081484477327226
19784866 170 18335988580165346625
200 152 16702303464123313052
20510252 161 18343866597636316480
20645477 56 18340485664290522704
20645477 70 16917078724804989356
21279426 13 18269561541991367782
21521239 73 17917983979815249494
21859007 373 17896854648233574148
22182313 1 18267328528080499839
22224240 67 18411705404961688283
23366157 5 17825955814443141154
23402539 116 18342734143624905429
23536379 177 16056885723170790200
23559900 14 18271245040823832856
25147074 1 18127683826050665305
266924 87 18265606585734246581
283562 15 18412824660264460601
2916195 48 18060129964467914584
3004659 81 18335989675988590598
34934 24 18341891832615254797
351380 180 18202562895495098748
3759504 43 17967533510028466539
38695281 34 17988926643572428983
474229 33 18410011052620674067
5104073 3 18266182738052691219
5385378 56 18266747891356178371
5486654 2 18409732876384464671
57003041 33 18335412461678691557
58051976 378 18411418392965095693
59755656 215 18411703140669917246
6138700 20 18268717113204462582
9709674 26 18272376412471356158
9981440 41 18261395507760363619

> <PUBCHEM_SHAPE_MULTIPOLES>
398.58
12.09
2.68
0.87
10.33
1.44
0.17
-4.13
0.61
-1.71
-0.37
-0.06
-0.01
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.133

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3418
  -OEChem-09031415243D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5193   -0.1264   -0.1238 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.5719   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.5363    1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.5413   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -1.9221   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.7145   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -2.5078    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    0.2832   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.1999    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.6580   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.6920    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    2.5497    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    2.0667    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.6311    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    2.0847   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    0.3478    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    3.6203    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    2.7613    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.9402    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.5544   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -2.8865   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3418

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.35
20 0.5
21 0.5
3 -0.77
4 -0.77
5 -0.65
6 -0.7
7 -0.57
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 7 14 anion
4 1 3 4 6 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D5A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.7213

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.694

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17617657657429563197
12553582 1 18122631814285824079
12716758 59 18340202986195143160
13538477 17 18260833678650818692
15669948 3 18409736144685765540
16945 1 18411419505514898181
193761 8 18194685006404175785
20645476 183 17751951092596433582
20711985 365 18409450262977897350
20871998 184 18273217503921213039
21501502 16 18411141329273134732
21524375 3 18051413968264156113
22802520 49 18202006486507629598
2334 1 18410294717909542259
23388829 49 17623555858560204917
23402539 116 18270668763101355333
23526114 1 17257374574706913110
23552423 10 18045791353304276709
23557571 272 18272658982427382604
23559900 14 18270960117098782998
2748010 2 18123745615575300741
6333449 129 18341608170693016993
6338986 31 18125991909061655631
7364860 26 17549264082901719361
81228 2 18410009965983424969

> <PUBCHEM_SHAPE_MULTIPOLES>
256.75
4.66
2.68
0.81
3.44
0.4
-0.01
0.58
0.24
-1.89
-0.06
0.49
-0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.395

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3397
  -OEChem-09031415243D

 30 30  0     0  0  0  0  0  0999 V2000
    2.1686   -2.7578    0.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.4123   -1.0348 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.2904    1.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.4873    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    2.6365   -0.1467 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0203    0.5821   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.4913    0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.3979   -0.0827 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.6271    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.0204    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.2645    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.4681    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.9324    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.0758    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -1.0315   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.9017   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.3425   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.8070   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.4641    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.5340    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -1.5034    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.9972    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    0.3889    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.5911    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.9714    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -1.6867   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.5669   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1530   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.1049   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.8813   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3397

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
3
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.12
11 0.57
12 -0.14
13 -0.15
16 0.13
17 -0.15
18 -0.15
19 1.16
2 -0.34
21 0.37
22 0.15
29 0.15
3 -0.34
30 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
3 9 14 15 hydrophobe
6 10 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D4500000001

> <PUBCHEM_MMFF94_ENERGY>
57.6679

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18060139864757434459
10967382 1 18410012169259449464
10980938 120 18411701010440095024
11471102 20 18408884061728802300
12107183 9 17766287475067690249
12236239 1 17846782927094635041
12346645 6 18411419535748149604
12644460 14 18408327695828396856
13167823 11 18272933834601335839
13760787 5 18413106169806092085
14251717 144 18410853278290219135
14252887 29 18131072584795281894
14576447 43 18128525154225020135
15196674 1 18410012113857612161
15442244 35 18267587914192848905
15536298 74 18413672408966120113
16945 1 18337392613516597776
17357779 13 17677033716745291669
17834072 33 18342457067047873717
18186145 218 17603586301154428395
200 152 18272363196972751389
20281475 54 18272645766902436759
20645477 70 18409729564843710959
21267235 1 18411146809282444562
21501925 9 18411129217085655963
221490 88 18335987458561450331
2255824 54 18408605868165309910
22646028 1 18202561787630679407
23402539 116 18059855095535831837
23402655 69 18412822487237634645
23557571 272 14404920059135591801
23559900 14 18334295396076224683
23596394 208 17822276964948774847
239999 70 18342465832897173246
2748010 2 18119826939196592026
2871803 45 18260544511603796269
29717793 49 18060134319901862669
300161 21 18131347527638061505
3071541 37 18261961842206003372
33824 294 18408322215782345248
42630746 31 18411981386010549512
5104073 3 18410014321576239825
5281201 14 17894629249614706829
602551 16 15410321286823531471
633830 44 18113896049085710601
7364860 26 18413109463814126740
77779 3 18411421705007372865
81539 233 18188209926445538932
8272917 22 18412552010975687311
9709674 26 18409172090941995515

> <PUBCHEM_SHAPE_MULTIPOLES>
341.62
10.25
2.16
0.81
11.73
0.03
0.06
-1.15
-0.04
-2.51
0.08
0.45
-0.21
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.008

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3394
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7173   -0.9249    1.9199 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -0.5394   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.7672   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.6677   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8621    0.5114   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.2190   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.1455    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.0220   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.2915    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.8758   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.4793    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.0701   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.6748   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.0515   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    1.0497    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.1935   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9075    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.2141   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.1917   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.5494    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.5366   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.2800   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.4334    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.9351    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    1.7023    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.8244   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.9304    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -2.0667   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.6701    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -0.3248   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -1.4088   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
14
17
6
15
11
7
3
5
16
13
10
8
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 0.2
5 -0.14
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
6 12 14 15 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D4200000001

> <PUBCHEM_MMFF94_ENERGY>
50.016

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16917067754772647667
11132069 177 17822005445315742513
11796584 16 17775287162003053007
12107183 9 17553494578227296874
12236239 1 18335421283905332277
124424 183 16702299053455468759
12670546 56 18201716245508014001
13140716 1 16951415505671075472
13167823 11 18202281411511637903
13288520 33 18273216391492917823
13583140 156 17274808147603715593
13675066 3 18261115179550476205
13760787 19 17775282806910956676
13760787 5 16588021303553112708
13862211 1 17313097562078122242
14289901 80 18059007409992052424
14911166 2 17095243631107030038
14993402 34 17095522906897019685
15788980 27 16845572010944560661
15848700 24 17967248706821067948
15848702 151 18408886204806771887
16752209 62 16805591543513414988
16945 1 17022899060165568528
17834072 33 18271807947188978956
17844677 252 18130793368960858721
1813 80 17749113266123098228
18186145 218 17530961418992987085
19026448 4 18131630101435504832
19026448 5 18202284718610003885
19784866 240 17774734052294245958
200 152 18202565077248522034
20645477 70 18131073719077858206
21267235 1 18186810197062623811
22713019 99 18040436585727058722
23402539 116 18334292054649833629
23536379 177 18202003213578902873
23557571 272 17703797989801885105
23559900 14 18130502020054456784
23569943 247 17971753272595379122
26918003 58 16845574214157275390
2748010 2 16807590610192276424
296302 2 17704075130945175021
42 15 18272371966399255549
4214541 1 18202002105778222105
474 4 18045217390912666788
4990 188 18113620066639169350
5104073 3 18131633404439494499
5374978 207 15267341821255422450
573450 72 18131348592526200263
633830 44 17676490553268183493
69090 78 18408321107301240950
7495541 125 16988556974408366027
77779 3 18202001040478464201
9971528 1 18260829319449255388
9981440 41 17255682422381698545

> <PUBCHEM_SHAPE_MULTIPOLES>
351.42
10.56
1.35
1.16
0.39
0.13
-0.15
1.33
0.12
0.33
0
0.06
-0.07
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.568

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3371
  -OEChem-09031415243D

 30 31  0     0  0  0  0  0  0999 V2000
    4.9158   -0.6777    0.5175 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -1.0850    1.9717 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -2.1278    0.0573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.3114    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    1.9750    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    0.9582   -0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    1.0537   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.1447   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.1441    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    0.0497    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.0637    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    2.1525   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.2426   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.3261   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    2.2469   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.1642    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -0.9289    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -2.4265   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -2.3456   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    1.1559    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.8591   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.8028    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    2.9414   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3359   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.4126   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    3.1022   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -1.1384    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -3.3450   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -3.2035   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    2.1343    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
17
8
24
20
2
22
19
18
7
16
11
14
23
13
21
6
4
5
3
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 1.16
18 -0.15
19 -0.15
2 -0.34
20 0.63
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.5
4 -0.65
5 -0.57
6 -0.6
7 0.1
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 20 anion
6 7 9 10 12 13 15 rings
6 8 11 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D2B00000001

> <PUBCHEM_MMFF94_ENERGY>
66.975

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411980295347559583
10616163 171 18268999858679187647
11578080 2 18121469553370892285
11725454 13 16056023624730031153
12107183 9 18193842544031070177
12236239 1 18409733992738585301
12251169 10 18412827958250386180
12403259 327 17131537354746960594
12553582 1 18041269964317881674
12596599 1 18334289864185201914
12670546 56 18271805786736110973
12788726 201 18127421265967800075
13009979 54 18412833503200942944
13533116 47 18189619513501097683
13583140 156 16343693335782266838
14178342 30 18343014471929990678
14251764 3 15913330173792023045
14420673 8 18055362340353373950
15099037 8 18337669836159284775
15256400 18 18128263289683730831
15375462 189 18266463298365001245
15442244 35 18410294722167365612
15537594 2 18114186277026909802
15669948 3 18058456576494723221
15842332 3 18265345065059425221
16110190 28 18268986489232283722
16752209 62 17988081205330441935
17349148 13 18201994439556803565
17492 89 18338521940402089671
17780758 139 18271794688894085370
17818456 19 18271251504026946465
1813 80 17749679489158148998
19422 9 18336549412172168831
20281475 54 18336262443847942700
20291156 8 18333724715587943286
20645477 70 17823404058423976670
21065198 48 18338801224844531661
212916 134 17845934014187520745
22445834 79 18336548334140723933
2255824 54 17971759019577527588
22646028 28 18335696182490768062
23503953 91 18411978048662880640
235170 7 13984947277596395546
23557571 272 16988297464105494741
23559900 14 17632033978226919972
23598288 3 18271810193826432495
23598291 2 18335424586044112660
23728640 28 18273495689275143751
2748010 2 17617093603558673484
312423 11 18262808482959361095
474 4 17681560555961211164
5104073 3 18410577330978682129
56633871 153 18193831540114569155
5706482 22 18131355181348904239
573450 72 18343020021169681135
58807428 26 18199766756143045875
6992083 37 18409453557286534677
7064713 232 18201149975639844578
7097593 13 18410293614044671724
7615 1 18339921635867637629
9981440 41 17399232439699988832

> <PUBCHEM_SHAPE_MULTIPOLES>
373.05
8.86
2.63
1.23
1.09
0.23
-0.22
1.65
-2.28
-0.51
0.3
0.23
-0.07
-2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.522

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3366
  -OEChem-09031415243D

 13 13  0     0  0  0  0  0  0999 V2000
    2.3815    0.9951   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.4935   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0798    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.7626   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    1.2102   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.7730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.5254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.1306    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.0645    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.5660   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.5286   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.7295   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3366

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.15
10 0.37
11 0.06
12 0.4
13 0.4
2 -0.57
3 -0.54
4 -0.9
5 -0.66
6 0.21
7 0.16
8 0.84
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
1 5 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00000D2600000001

> <PUBCHEM_MMFF94_ENERGY>
20.9013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341327906928589495
21040471 1 17690280829751116800
23552423 10 18189059711241635590
241688 4 18191871115155411256
2748010 2 18338233747984985413
29004967 10 18261961837699838169

> <PUBCHEM_SHAPE_MULTIPOLES>
157.13
2.8
1.65
0.56
0.65
0.01
0
0.37
0
-0.53
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.918

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3356
  -OEChem-09031415243D

 48 49  0     1  0  0  0  0  0999 V2000
    3.2119   -1.4535   -0.3751 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -3.1035   -1.7813 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -3.4995    0.3658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    0.7518   -1.8484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    2.6915   -0.8598 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    0.9328    0.0464 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.1617    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.4461    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -0.3393    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    2.9050    0.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.4209    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.9838    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8162    2.0723   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.8139   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.7195   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    2.6184    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.3234    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.2303    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.6098    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -1.9118    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.0814    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -0.8550    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6854   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -2.1570   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -2.8637   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    1.0705    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.7334   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.3669   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    0.9576    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.3399   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    3.0645   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    0.7646   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.9805   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    3.7581   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925    2.4488   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.6217    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    3.3386    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    2.8312    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.3358    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    2.2755    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.6611   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    0.9233    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -3.7041   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -2.7648   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -3.9078   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.2493   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.5635    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    1.4710   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3356

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
167
161
159
132
160
104
63
124
119
169
94
105
171
70
58
147
95
111
176
189
196
179
79
127
216
152
98
65
198
203
221
187
153
208
74
24
131
71
130
195
223
150
99
78
49
46
145
186
142
34
201
175
170
59
172
31
35
3
15
115
148
33
96
141
149
222
90
210
177
173
16
168
194
197
190
128
36
69
53
66
202
13
163
133
143
25
56
14
32
134
120
155
92
55
158
214
89
125
52
86
60
81
103
37
82
72
100
138
80
188
165
215
45
182
30
154
207
8
129
64
107
164
50
139
61
192
20
122
121
199
162
54
183
205
178
225
85
206
88
157
40
166
213
93
136
135
151
174
217
140
102
41
6
144
181
209
108
180
68
109
4
84
43
97
114
212
29
73
19
21
17
39
146
83
123
44
62
11
57
75
224
67
38
218
112
219
184
200
185
26
2
106
126
18
47
76
10
156
116
51
77
118
113
87
117
137
42
48
110
211
7
12
23
9
220
27
204
193
91
101
28
191
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 -0.9
11 -0.73
12 0.27
16 0.27
17 0.3
18 0.54
19 0.09
2 -0.34
20 0.08
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.28
26 0.28
27 1.02
28 1.02
3 -0.34
38 0.36
4 -0.34
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.34
6 -0.34
7 -0.57
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 10 donor
1 11 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 10 12 13 14 15 16 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.7901

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18263923413530298661
10675989 125 18342744022419503856
11370993 70 17982739863915845580
11578080 2 18334021613634225095
12156800 1 15481804936029384126
12422481 6 18114168766418668712
13617811 41 17903637733233922455
14117953 113 18341892953691331550
14508225 48 17911530796233513294
14713325 29 17901959856418897027
14931854 50 18197244523940025910
15163728 17 18187081801550386735
15210252 30 17833834867617640947
15322687 12 18411985753897499930
167882 2 18411700971738066162
17980427 26 18042384894873495243
18365409 1 16838260022624328169
20554085 129 17845357994854541520
20626108 58 12535361111422534184
20715895 44 18408603660889424514
21279426 13 18271539688338276316
21756936 100 17387129977794924609
22393880 68 18058736951843761438
23559900 14 18271243824573011434
23569914 2 17098299157142250053
3298306 158 18270967971992580646
46194498 28 18269551651013942719
513532 50 16773504547245924952
5265222 85 17905339768696597524
5283173 99 18051131690155695288
552612 73 18264225719900482459
56616090 163 18410015476669019699
59755656 215 18197220467317068667

> <PUBCHEM_SHAPE_MULTIPOLES>
505.01
12.88
4.6
1.52
11.56
2.87
-0.02
-13.43
-5.52
-3.9
-1.15
-0.84
-0.38
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.461

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3354
  -OEChem-09031415243D

 54 57  0     0  0  0  0  0  0999 V2000
   -2.0443   -1.1347    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.0459    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.3452    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -2.7857   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    0.0328    0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618    1.3067   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -0.6241   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5249    2.2631   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086    0.2693    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612    1.6278   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.8522   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.2294    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.7379    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.7340    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.3796    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -2.3603   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -0.4939   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    0.3417   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.9547   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -3.0818    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -3.7080   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    1.7999   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -4.0652    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.1096   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    2.5789   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.4070    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    3.9635   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    3.7915    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    4.5697    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.1449   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    1.8413   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -1.5576    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.8853   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    3.1861   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    2.5448    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1208    0.4097    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212   -0.2228   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    2.2865   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    1.5038   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -1.0946   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.8108    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.0379    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.6976   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -3.3985    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -4.4885   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -5.1114    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -0.4373   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -0.5840    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.9682   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.1209   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.8139    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    4.5696   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    4.2637    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    5.6477    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3354

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
120
35
79
61
84
112
98
74
55
57
113
2
38
44
97
83
125
76
93
58
10
7
41
122
101
14
54
11
34
32
92
46
30
42
115
15
77
73
82
72
87
23
109
20
91
26
75
99
40
95
118
64
52
3
90
45
37
33
111
89
29
63
39
4
48
81
96
5
102
127
49
60
128
59
71
31
80
94
100
27
56
65
13
12
47
36
85
116
62
50
9
86
88
66
107
22
28
70
129
18
121
117
24
114
103
68
108
106
51
16
104
53
105
69
21
17
124
119
78
43
110
25
126
8
6
19
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
11 0.27
12 0.28
13 0.09
14 0.63
15 0.08
16 0.09
17 -0.12
18 0.05
19 0.47
2 -0.16
20 -0.15
21 -0.15
22 0.03
23 -0.15
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.57
44 0.15
45 0.15
46 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
6 13 15 16 20 21 23 rings
6 2 15 16 17 18 19 rings
6 22 25 26 27 28 29 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D1A00000001

> <PUBCHEM_MMFF94_ENERGY>
72.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338515364833637251
10411042 1 17833832673344228506
10673678 19 18341052999405273731
10675989 125 18343021124628987848
10763959 59 18335424551610650948
11135609 127 18342448271039832121
11456790 92 18113897109505030418
1200032 147 17386859481451032828
12107183 9 18191850431658868936
13140716 1 18122344842710700330
1361 2 18336546122533649357
13878862 14 18336250306492183477
13944108 23 18263370213574990132
13965767 371 17971175174914133468
14117953 113 18411139147794063820
14556957 393 17346321450007955857
14790565 3 18266740362747967487
15003188 100 18409450280284126637
15082195 135 18341052934748597633
15183329 4 18269272371013400803
15439362 3 18339361998041084412
15979999 66 18053109423768992878
16988056 13 18338798910274040084
17844677 252 18339366254411203233
18335252 114 18338794516105726039
18681886 176 18270959029871528186
19053607 189 18192427695652155848
19301679 30 17759512276071409122
19427546 62 18409166645013446787
20715895 44 18339074990613532544
21033648 29 18113900515129096568
21049683 118 17749660887365211955
21133410 230 18196638620440949538
21344244 78 17827903045874494986
22149856 69 18339658823547163147
23522609 53 17774740701452318257
23559900 14 18411697660450266915
23569914 2 17391585066600591925
255183 451 17769662996813661566
283562 15 17977116656952670726
335352 9 18411144632773489878
335507 130 18342454872810741711
376196 1 18335421313221751515
4066623 53 18053400807809963446
4073 2 18040725749381577635
44317340 157 18342739633268076313
44555599 121 18201166430430137537
5109719 28 18335709403291577841
5312510 48 18410857650925668081
53794403 172 18262523705248174300
57091435 61 18408036329990415769
57527585 21 15405872757399290472
6371009 1 18413670201490437992
9849439 229 18194396921050770976

> <PUBCHEM_SHAPE_MULTIPOLES>
568.35
17.9
5.63
0.95
47.19
1.87
-0.07
11.45
3.23
-9.25
0.1
-0.64
0.6
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.366

> <PUBCHEM_SHAPE_VOLUME>
310.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3351
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
   -9.5525   -0.4024   -1.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.8088    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    1.2179   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.5567    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762    1.0139    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.0540   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.2212    0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.0964    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.8456   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.9879    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9921   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.8860    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.1197    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.7272    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.3042   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462   -1.2456    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1274    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.3776   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.2611    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -0.5438    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.6178   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    0.3311    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -0.8992   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    1.3391    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133   -1.1267   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678    1.1114   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785   -0.1214   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.7310    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.2457    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -2.2656    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -2.6850   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.8076    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.4369   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.6676   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -1.5950   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -2.7318   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.3106    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.2057   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -1.8874    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -1.0932    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.2425   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -0.6333    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    2.7075   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    1.3371   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -1.7132   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    2.3003    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433   -2.0940   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098    1.9041    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3351

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
139
11
182
22
210
136
134
91
169
195
174
51
30
63
119
106
131
175
154
204
29
99
15
218
121
67
38
86
66
102
130
133
42
13
184
140
80
185
107
19
100
111
214
187
9
4
181
147
90
81
14
203
186
89
113
2
35
219
27
120
183
76
44
36
87
197
167
207
93
126
50
46
18
161
6
217
16
190
163
54
148
82
39
155
65
124
20
200
3
189
31
52
8
64
213
164
58
103
112
191
180
85
101
146
71
165
110
150
78
176
159
95
26
88
69
211
144
125
68
5
23
118
45
104
171
114
168
201
209
192
178
105
212
141
157
194
37
206
193
17
205
137
62
198
98
53
122
151
83
48
32
55
57
40
33
94
129
215
24
115
142
12
166
152
10
116
84
56
34
73
59
41
143
123
61
196
132
199
28
202
128
97
179
77
208
216
108
177
170
47
70
25
160
158
138
21
162
7
43
75
109
173
149
79
156
135
127
74
96
72
145
49
153
172
92
60
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.3
11 0.3
12 0.41
13 -0.14
14 0.57
15 -0.15
16 -0.15
17 0.34
18 0.08
19 0.08
2 -0.57
20 -0.15
21 0.56
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.36
38 0.15
39 0.15
4 -0.36
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.36
6 -0.81
7 -0.66
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 3 5 18 19 21 rings
6 13 15 16 18 19 20 rings
6 22 23 24 25 26 27 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D1700000001

> <PUBCHEM_MMFF94_ENERGY>
73.2632

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18186798118823336023
10299344 5 18410572881830302147
10319688 140 15625395506423699670
10835480 77 17603873320612106561
11315181 36 18409168814857368627
11719270 70 18341047436816698019
12089408 11 18411698765021434395
12166972 35 11887668481139684915
12516196 113 17917709081002849521
12730499 353 16128658527255974142
13533116 47 16732980869937174218
13617811 41 18412543219568581400
14251764 18 18411698786111110003
14251764 46 16008746905684764723
14344974 52 17274537733217786192
14429380 56 18113898294889805564
1454969 45 18342177760639335241
15183329 4 18410296904327522969
15301273 46 15482674559353202017
15461852 350 17703787046905287895
15840311 113 18114184164530501220
15849732 13 17132113550252993549
15979999 66 18408036334660891037
16120349 18 18040433317162014269
17093844 174 16370448856971631657
1754911 235 18411705395913129596
1818759 1 16917067789918538871
18681886 176 17917703626594765715
195137 175 18341337708782976641
20105231 36 15985105219412032311
20157964 124 17603304843769206122
21049683 271 18343864433384567841
21095086 128 13398628360109816253
21150785 3 18411982468453233917
21267235 1 10015588298589149682
21344244 78 18115289087869857032
22224240 67 17603586326476313858
23576562 1 18198063783807937757
246663 6 14045744824503744709
24771293 8 18411707560318482269
255183 451 18122348974533257086
3009799 131 16298107579594638437
328311 84 13686300170805077365
335352 9 18201432602559184799
34797466 226 16128654163584863176
397638 26 13623533467650489465
4073 2 18333737910013054219
4093350 32 14851874842598400200
4325135 7 18410293609786660286
4340502 62 16660365874932833906
4516262 110 17822866385597979772
45377200 153 15051439570784357855
5486654 2 18202565072948604711
5758199 1 18202005408819205987

> <PUBCHEM_SHAPE_MULTIPOLES>
524.08
29.3
1.62
1.17
25.13
0.08
-0.1
-5.28
-6.75
-0.96
-0.03
-1.02
-0.15
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.825

> <PUBCHEM_SHAPE_VOLUME>
290.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3344
  -OEChem-09031415243D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.3256   -0.9004   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -2.0803   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.7724   -0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    0.1127    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.4893    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.5619    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.1574   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.0491    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    0.6200   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.0586    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.3108   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -1.0525   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5840    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.1329    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.1611    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.0193   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -1.5786    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    0.6017   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -0.6973   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.0445    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.5978    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    2.2432   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    0.9822   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.2042    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.0316    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.4309   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    1.1856   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    1.0638    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    2.0578    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.7586   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.8431   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    0.2397    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.0645    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.6540    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.8564    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    2.0322   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -2.5901    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.2876   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.0224   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
18
27
3
13
24
2
14
25
29
30
23
21
6
12
17
19
10
22
9
4
26
5
11
16
20
15
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.3
11 0.27
12 0.78
13 0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.81
32 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
5 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 donor
5 1 4 5 10 12 rings
6 14 15 16 17 18 19 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D1000000001

> <PUBCHEM_MMFF94_ENERGY>
40.3465

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16200421469521044546
10366900 7 17385724699235018200
10595046 47 18409450293311758648
10670039 82 14563092456392070006
10912923 1 18412831270050057824
10968037 39 16588030120909987829
11045515 52 18333731295193881164
11089746 13 9583514305175265790
11315181 36 18272936033097129281
11524674 6 16774078488427066623
12107183 9 17619352000695346248
12236239 1 18202567276451294560
12516196 113 18409448094425770168
12596602 18 17989204858995483226
13167823 11 18412542115397508434
13288520 33 18412263948088739765
13668630 136 18273220777214014694
13675066 3 16057160609762718296
1420 363 16950289494253078808
14251718 22 18412265056063727576
14461889 52 18268704095221470234
14528608 73 18187085066110529930
15348495 7 14979665641476276966
15880784 105 18410857672205170040
17834072 33 18410294718257494080
17844677 252 18334862684480027628
17857418 61 18408318878587819322
17959699 21 7925908179926589926
18222031 100 18040146344753778068
19489759 90 17561083579729336737
200 152 18408041809883434081
20645477 70 18188771644308011090
21150785 3 16950567722055256434
21267235 1 18114186371890398907
21637258 2 18059563733338573575
220451 1 18411989048121442458
221357 26 17967812730616812732
22224240 67 13614526277470518647
22950370 63 18411982451320986804
23035841 295 18342177765250904827
23402539 116 17821445751232524301
23522609 53 18194994939486491368
23536379 177 18410857637845613520
23557571 272 16878225260496268732
23559900 14 18269828869430467857
26918003 58 17775566429424082113
2838139 119 7781530178818582835
2871803 45 17095522864659380106
3004659 81 18408042884543110410
34797466 226 13623825894593273146
351380 3 18131630088898717158
3545911 37 13542464255099989252
4214541 1 18410855425837411017
4325135 7 18040719177964712654
465052 167 17988928881656123510
5104073 3 17489870479119361667
542803 24 18131915944779057944
57483677 66 18411418410408741162
7495541 125 18130504219162173408

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
15.2
1.42
1.07
7.19
0.53
-0.07
4.39
1.55
-0.35
0.21
-0.51
-0.13
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.628

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3343
  -OEChem-09031415243D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.2513    0.8985   -2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.8893   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    1.3542    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -0.9925    1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.9866   -0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3542   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6984    1.0740   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.3654   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.0251   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4241   -1.1296   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.5208   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    0.3890   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.0516    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -0.5075   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.1787    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.9689   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -1.5555    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.5923    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.5407    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -1.0185   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -0.4945    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.7748    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.4449    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.1450   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.0263   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.6856   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.4257    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.9813   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.0983   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.6885   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.6352   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.2819   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.8561    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -0.9182   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    2.2440    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -1.5815   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2743   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.9574    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.8237   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514   -1.2382    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -3.2732   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    0.7867    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -0.5138    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3343

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
50
78
100
82
64
129
77
46
44
43
107
80
122
30
18
85
6
75
21
124
96
104
130
118
76
59
65
40
8
32
128
42
63
25
13
22
73
120
45
108
52
60
35
74
126
51
102
84
99
28
36
70
112
101
29
49
24
105
116
72
110
98
23
12
61
91
86
54
47
69
93
111
103
26
57
10
4
117
71
16
62
127
67
66
34
55
113
123
31
88
1
68
41
53
19
39
15
33
83
94
14
38
106
92
79
109
37
121
90
7
119
9
95
81
114
17
58
125
5
48
87
27
11
115
89
97
3
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
28 0.36
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.45
42 0.45
43 0.45
5 -0.9
6 0.27
7 0.14
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 11 13 14 19 20 21 rings
6 12 15 16 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
00000D0F00000002

> <PUBCHEM_MMFF94_ENERGY>
50.6935

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17418093256072226376
10087517 78 11240008836505549843
10319926 262 18201449077251956893
106641 1 15482671312764127599
11089746 13 10735875058672650998
11315181 36 18411982494650273029
11524674 6 18413108364213406535
117890 112 13973963208137654564
12166972 35 18040156223685357524
12596602 18 18202001057790170402
12616971 3 17894920658745232469
13167372 99 16343708690543505928
13533116 47 17060063593379009798
13668630 136 14996005428168441264
13862211 1 17822008730833887622
1420 363 16950004733425952536
14251764 18 18260830427988121718
14528608 73 8574714589761244700
14849402 71 18269273642097971592
15048467 5 13542462068729390568
15142383 8 17275385366034833792
15183329 4 16515401880690763586
15188451 53 18339356482928348327
15326921 28 18050003290905252401
15348495 7 18130786810429363528
15716309 27 17967254195383044424
17093844 174 17846776300382058201
17349148 13 17095528387438761532
17780758 139 18413672418204946753
17844677 252 17967814942388034844
17857418 61 17603861217473563026
17913733 40 17275112720915226711
18222031 100 16660358208226124524
18927931 339 16660364775399716655
20028762 73 18334011735310144842
20281389 69 14979959159456447961
21130935 74 18342458153664758266
21150785 3 11530488826400508544
21623969 137 17846500344285706110
220451 1 18261116266071518702
22061861 79 14345791660471709858
22289505 5 10665225943884248574
23035841 295 18186523197982471691
23081809 10 18260555566459447285
23198884 109 9871753490220719881
23402539 116 16588021308038108005
23516275 100 9222359876764211150
23522609 53 17824576060405040189
23559900 14 18268423719851709009
2748736 6 12823297892447622074
2767999 5 13326854422375091912
29717793 49 15140676960870371814
300161 21 14476957883238855516
312425 54 18342462521313779747
328310 630 13182732693027290466
34797466 226 12252193969316073006
351380 3 17385724703060201000
3663271 9 18342458183549674832
465052 167 17095527279906878574
5104073 3 18339368585988063017
5364581 5 17845084254707898225
543368 44 11887957653245538499
559249 180 18260267460960475631
7495541 125 18409729607930605436

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
20.33
1.67
1.32
9.19
0.83
0.12
3.84
-9.28
-2.11
-0.1
0.09
-0.34
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.348

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3342
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
    1.4894    1.6930   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.9992    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.9213    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.6586   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558    0.5466   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.5557   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -1.0205   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    1.6650    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    1.6835   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -1.8996    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    2.7927    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.8019    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.5724   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.0032    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.0582   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.1315    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.0701   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -1.6650    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.4716   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.3108   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1472   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.3844   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.8060   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    1.6750    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    3.6635    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    3.6831    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.4065    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.5202   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -1.5917    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.4855   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -3.7829    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -2.5429    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
96
27
23
24
95
71
47
88
63
44
83
81
41
104
77
99
32
31
46
55
90
54
62
50
6
33
86
93
66
68
100
53
67
76
16
65
38
12
9
39
101
98
73
94
70
11
82
29
87
7
60
92
8
5
61
57
40
22
17
25
84
52
89
37
85
4
28
43
103
56
69
2
78
36
59
21
18
48
97
30
80
72
34
26
102
74
49
75
51
10
64
58
91
42
20
1
45
3
19
35
13
79
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.17
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
32 0.15
4 0.2
5 -0.14
6 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 10 anion
6 13 14 15 16 17 18 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D0E0000000E

> <PUBCHEM_MMFF94_ENERGY>
56.4184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340213990286886742
114674 6 17108192832866906483
12346177 29 18200018530724598549
12363563 72 18342734169331477263
12553582 1 18409732850261213536
12788726 201 18342465807138042241
13140716 1 18342459244148302809
13583140 156 13398369940053340029
1420 336 18335702723720568474
14251745 187 18199752449269528534
15001771 113 18334861661713055145
15279307 12 17971764276437740394
15664445 248 16374933957710764815
16752209 62 18191573165011440861
16945 1 18057882437761722429
18981168 100 9006792989516078056
20291156 8 18337396036083475155
20442098 301 18343301440301215638
20645476 183 17969803885681188965
20645477 70 17763457714348114527
20681677 155 18195820574366459912
21452121 199 18196360635864174065
21634736 98 18260558839772983838
21731516 1 18200312250647476871
23184049 29 18411697711989763696
232386 152 18339081493246733532
23419403 2 17332180715892055812
23526113 38 18049976052052589253
23557571 272 18200863020443048608
23559900 14 18342451530956894112
23728640 28 18268153050263232739
465052 167 17825136769097312521
568465 68 17203040782250382438
58807428 26 17694235369703073969
6338986 31 18128800018882993797
74978 22 18335422335544936132
81228 2 18342450409622289825
90525 40 17828206493338777952
9709674 26 18271529680811476878

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.53
3.13
1.26
4.51
0.18
-0.22
-3.58
-0.69
-2.89
0.68
0.16
-0.38
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.158

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3339
  -OEChem-09031415243D

 46 47  0     0  0  0  0  0  0999 V2000
   -7.1677   -2.9104   -0.1781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.6715   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -0.2834    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    0.3151   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.5472    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    0.2339    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.2614    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.1288    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.0898   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0379    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.8561   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.1950   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    2.1038   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    1.2426    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659   -1.3458    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -2.3052   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.0029   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.2960    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.4424    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    0.3522    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.4604    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    0.2047   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.4785    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.8133   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -1.6549   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.2877    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    2.2692    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.0426    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.8294   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.0794    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -1.5805    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -0.4267   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.1659   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.9412   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -1.9265    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -0.4179    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -1.9057    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -2.8711    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -2.0988   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -2.9508   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.8484   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    3.2772    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.3261    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.8577   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -2.1267    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691   -0.9390   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3339

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
235
238
237
29
145
37
16
64
152
114
198
186
90
94
226
207
230
206
117
217
60
91
200
106
119
73
75
248
19
190
150
166
181
135
227
144
140
163
233
72
175
24
31
52
62
65
173
11
251
105
34
77
63
222
167
40
236
86
234
28
46
69
183
202
92
203
97
189
32
95
104
131
14
9
67
8
125
88
205
85
96
45
191
6
17
134
240
249
13
241
111
54
108
20
49
12
10
246
201
165
39
76
157
107
218
192
199
245
133
172
256
130
171
113
176
215
223
3
185
242
80
155
100
188
169
30
255
137
178
182
153
126
220
253
162
174
26
35
55
225
71
149
44
78
229
127
79
68
101
89
87
254
139
70
56
138
15
99
224
57
156
129
48
193
122
219
66
187
33
180
252
38
158
168
4
231
110
132
41
61
102
210
259
196
43
151
25
211
23
257
213
184
154
146
221
59
204
1
81
51
21
258
148
42
83
84
36
179
177
141
212
123
239
250
98
53
243
124
232
118
74
164
18
58
121
109
27
216
208
22
244
115
136
93
197
159
116
47
161
160
247
228
50
170
194
82
2
214
5
112
195
143
103
120
142
128
209
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.28
11 0.08
12 -0.15
13 -0.15
14 0.09
17 -0.15
18 -0.15
19 0.4
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.43
33 0.15
34 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
3 10 15 16 hydrophobe
3 6 7 8 hydrophobe
6 11 12 13 14 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D0B00000007

> <PUBCHEM_MMFF94_ENERGY>
90.7993

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14979954778832717514
10066227 112 8070029973430103207
10554248 39 8934733132310376080
11315181 36 18334296466008702693
11545043 162 18202280269061159689
11646440 116 16630524029874799562
12166972 35 18113339747167170853
12236239 1 18186805764371745900
12293681 160 11674876688680269724
12596602 18 17917991646859088162
12760667 363 18335987545389295867
13288520 33 18407760326955157189
13668630 136 17895192229506460443
13782708 43 18342741767682459670
13862211 1 18410576201491849519
14211702 104 18339651048728390118
14251764 18 17632292402498916988
14556957 393 15357988798001793798
14849402 71 15769197479898922626
14931854 50 17749380495390133091
15064986 266 17458635536393064893
15183329 4 15502364634931533427
15188451 53 18410290319751975529
15510800 12 18114189683062920939
1577012 14 18260559892114318412
17349148 13 18335710463721173021
18222031 100 18186517734784577917
18927931 339 18343306955382251717
20028762 73 18342459265697453598
2026 5 18187079542530484635
20281389 69 10519985954516112575
20526848 3 10303816492364900554
20621476 66 9871750204169785819
21033650 10 15792001243869910965
21054139 6 18113336388761065042
21130935 74 18271805650046594698
21267235 1 18412548720925146126
21298829 104 9079125466146826859
21307412 95 17677609943070956427
21424621 283 10663820788612291372
21585483 132 17750221527154144994
21637258 2 18113333098931959144
21682296 61 18413393120370596727
21756936 100 11815889063975723917
2303208 19 17417541219994740492
23081809 10 18260277321789006892
23389318 12 18041002869360819406
23522609 53 18122662471699618504
23559900 14 17896321496852467825
23569943 247 17759522167607640002
25122255 55 18335710450630757131
270888 7 9367358024420804611
3004659 81 17603300474953983617
312425 54 17417544531351416747
3383291 50 18408039636746917347
392239 28 16128656388214418003
4015057 19 17241061979806420348
465052 167 18272091621204685236
5104073 3 17702955699232797570
559249 180 18335419046185179501
5718773 13 18339078311082519151
59682541 35 18272076198963777130
59682541 52 13984651526496091664
6328613 192 8502367836792086198
636775 8 18340496591035672190
6431902 208 18410013221742994219
7495541 125 18201719553060398752
7970288 3 18410855477546057527
9953998 17 16487254387594447479
9996256 80 18341894069823802090

> <PUBCHEM_SHAPE_MULTIPOLES>
492.88
19.97
2.5
1.18
8.44
0.19
-0.06
17.6
-1.52
-2.09
-0.24
0.22
0.1
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.515

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3335
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
    2.6782    2.1539   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -0.5121    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -2.0593   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.6940    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1590    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.1805    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.9851    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1216    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.6190    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.7509   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.8902    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.4796   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.2846   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.2680   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.2465    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.5388   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.5174    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.8902   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.6636   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.7721    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.8049   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4650    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    2.7854   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.9252    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    2.3093   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.8761   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.9033    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -0.1739   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.1356    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.6527   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -0.6146    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0857   -0.8746   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.2841    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3335

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
12
8
3
9
13
14
4
7
17
10
5
2
16
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
4 0.09
6 0.06
7 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 4 5 9 10 11 12 rings
6 8 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000D0700000001

> <PUBCHEM_MMFF94_ENERGY>
52.2857

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12823286918880144166
106641 1 16845563249997227770
10912923 1 17489310844907254177
11315181 36 17385730196486980861
12236239 1 17918274277234553329
12555020 224 18408879668278380695
12596602 18 16200429170060068794
12616971 3 18131072666657922157
12670543 26 18114173108313912341
12760667 363 18412545392330753424
13288520 33 18412544310531874693
13403585 85 15051735278876511187
13533116 47 18273495698023113384
13551218 46 18130227060490796054
13685833 64 18408044017844627938
13760787 5 18339363062718083821
13862211 1 18413106164730708295
13955234 65 18268428113308204856
1420 363 18259989270731809314
14251764 18 17846216679054742952
14350574 20 18260267451705954780
15048467 5 10737282441808639215
15183329 4 16298381336367516084
15188451 53 16343408605747600637
15348495 7 14045728357615300574
17834072 8 17821725043980687535
17834076 25 10881400937104108918
17857418 61 18201717353556867998
17862501 102 17847063293954037177
17870717 6 17022621983852456731
1813 80 18341909475507665444
18222031 100 18410283722956762472
19141452 34 18059855103376764862
19489759 90 16370724820766732023
19784866 140 18187361008626031696
200 152 18343580741929730201
20645477 70 18334011713776409032
21150785 3 16226053305592947054
21236236 1 18339080389477418793
21267235 1 18409735062074444859
21682296 61 18339647737086922150
22224240 67 17489862748943378918
2297311 6 16660082213917619197
23175994 123 18113620118775083957
23198884 109 14345793837904071252
23402539 116 18060699481410266405
23522609 53 18127442070367973776
23559900 14 17749107837147473784
2767999 5 8790882973839112270
2916195 48 11600005440371333267
3004659 81 17967532376990114732
335352 9 18410574002827173431
345986 75 18059003970145398082
34797466 226 16443356415313295349
351380 3 18413386531890732102
465052 167 18411705395934215198
5104073 3 17346037913035174307
559249 180 18060134358783655439
59682541 35 18271516581852015682
59755656 215 17821725018258759579

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
15.61
1.51
0.92
10.48
0.41
0
-7.14
0
1.59
-0.01
-1.5
-0.11
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.524

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3334
  -OEChem-09031415243D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.4190   -1.6862   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    1.5350   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.3403    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    0.5256   -0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.9510    0.4234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    0.8495   -0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.3646   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.2763    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -0.4480   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.5139   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.1331   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -2.3408    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -2.4445    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -0.1446   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.1682    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    0.7403   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.3722    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    1.9442   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    0.5830    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    2.2601    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    1.3992    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.2831   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.3289   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -3.0689    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -3.2697    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.6670   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.5111    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    0.5110   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    1.6177    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110    2.6359   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    3.1974    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    1.4674    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    2.2191   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    0.4507   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3334

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
20
18
17
13
5
2
11
6
4
19
9
3
15
12
16
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
10 0.1
11 0.25
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 -0.15
21 0.28
22 0.15
23 0.27
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 6 donor
5 4 5 7 8 11 rings
6 14 15 16 17 18 20 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000D0600000001

> <PUBCHEM_MMFF94_ENERGY>
44.7498

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113343007358253225
10042902 136 11314609643919565777
10382601 240 17895471410722897355
105312 117 17275108344548618069
10906281 52 18041572433542894286
11089746 13 18060129955930408792
11135609 201 18130519522647718353
11640471 11 18127970811739519863
12390115 104 18410302418870280703
12403259 118 17385452024804254061
12422481 6 17385721361828813950
12596602 18 17821729433553471841
13073987 5 18408322220019985402
13583140 156 15068607319027361039
13631057 29 18340761667917040615
13782708 43 7853586690798747124
14251764 38 17986104334446850472
14466204 15 18408601465692112152
14576447 43 10663816364727495452
14739800 52 17916281910198434626
14790565 3 18261114118767511452
14950920 106 15140972780811478661
15183329 4 16988567875024813812
15188451 53 15141261957307882825
15209294 21 18409165515225460231
15415430 10 9151173160194933991
167882 2 17417260822770498286
17780758 139 13190335760583933741
18222031 100 10231753358072290614
193927 3 8142079896967365097
19784866 240 9583511023952062059
20281389 69 18411136952638442448
20621476 66 18409171030375113324
20739085 24 17750523879380590510
21033648 29 16951409802872047341
21713013 43 13038602026764953421
21756936 100 18341896316118052111
22393880 68 12463284748931267315
23379529 103 10158821695562239757
23402539 116 18340761628549561446
23559900 14 18131639967714096166
270888 7 18200036115091205425
2838139 119 17775564238854079120
2916195 48 18342736359933401568
293599 30 18409730664228445918
314194 84 9655571937488117420
328310 18 16200165270067817921
351380 3 9007054669352608973
397830 11 13479421629770190660
441001 317 18060137656648391497
46194498 28 14044866306460743315
5104073 3 17895464951761465058
6327066 14 18340764837428649949
6328613 192 18337393854958117764
636775 72 18270113669108160664
6431902 208 9511462225422314813
7062679 6 18411704296232774308
7226269 152 18343585144229335728
7808743 9 18273215258091154105
7970288 3 8646472017389255065

> <PUBCHEM_SHAPE_MULTIPOLES>
409.34
15.05
2.41
1.15
18.77
0.42
-0.16
-13.04
-1.28
-1.81
-0.39
-1.18
-0.13
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.279

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3333
  -OEChem-09031415243D

 44 45  0     1  0  0  0  0  0999 V2000
    0.4997   -2.0723    2.1072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -4.3137    0.4607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.3336    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.5967    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.0032    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.7309   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.5531   -0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.2730    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730    1.6000    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.3593   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.8085   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    2.6577   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.4596   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    1.6780    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.9880   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.6260   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -0.7906    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.9224    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -0.6648   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.9020   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.6443   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -2.7629   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.3608    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.6391    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.9557   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.0936    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    3.3621   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    4.7858   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    4.2024   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    4.0303   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.4660   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.7391   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.8293   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1940   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.5360   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -3.5162   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    2.3730    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.6610    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.5836    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.7391    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -1.3676    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.9641    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.0476   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    1.6357   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3333

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
27
26
25
32
21
31
9
18
11
22
30
12
19
10
28
15
16
23
14
7
24
20
13
17
3
8
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.12
11 -0.14
12 -0.04
13 -0.04
14 0.71
15 0.14
16 0.14
17 0.71
18 0.18
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 0.28
24 0.28
27 0.4
3 -0.43
34 0.15
35 0.15
36 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.6
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 11 18 19 20 21 22 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000D0500000001

> <PUBCHEM_MMFF94_ENERGY>
65.3098

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17331679046816564720
11578080 2 17098886145768540022
11640471 11 16171744775506167668
12035758 1 18123203547773796810
12035759 4 17627469978215685014
12293681 25 18260258647608781367
13140716 1 17905900519336086611
13149001 5 17762046645180588013
14223421 5 18265333915244995318
16945 1 17973145503470854601
19591789 44 18339916138625905642
20028762 73 17839469130345399959
20600515 1 16752650913571726776
20739085 24 17899997207337423777
20905425 154 18268703918631957764
22182313 1 18408891707282324765
23419403 2 17551566297105283202
23559900 14 17977653213377048642
2748010 2 18410010992802283989
465052 167 17826240871728148955
5265222 85 18340473570427450240
57527452 28 14537465464499802764
5845 1 15909659832143255395
59755656 215 18411980299816476751

> <PUBCHEM_SHAPE_MULTIPOLES>
489.77
5.9
4.75
1.87
1.13
0
-0.04
-0.44
-0.43
-2.45
-0.35
-0.07
-0.76
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.909

> <PUBCHEM_SHAPE_VOLUME>
282.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3332
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
    5.6472   -0.2247   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.5816    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.2227    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.6202    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.0159   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.3365   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.3077    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.5351   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    0.5063    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    0.8330    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.1120    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.2791   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.9129    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.4781   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.3821   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.4567   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.2720   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    0.2204    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.6201   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.5687    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    1.4045    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.4249   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.1283    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -2.1447   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727    1.7662    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -2.4865   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -0.5371   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -1.0594   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3332

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 0.2
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.66
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
6 3 4 6 7 8 9 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000D0400000001

> <PUBCHEM_MMFF94_ENERGY>
43.9139

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17917992771765953353
106641 1 15697707216428232314
11128504 68 16588032320466136622
11796584 16 18343303660493969719
12107183 9 17762339111210497216
12236239 1 17821730555072581333
124424 183 17846777412398844593
13140716 1 15553588759692015830
13167823 11 18410011048093780070
13288520 33 18409450284341743191
13675066 3 17704066296418856828
13760787 19 18343303703796479510
13760787 5 16630240389749521448
14251731 8 18343302552375991853
14911166 2 15791731918869915536
14993402 34 16805320015485490577
15653759 3 18202560713551251897
15788980 27 17561081405990497213
15848702 151 18114181912838665342
16945 1 15719386261064448876
17834072 33 18334017228635990044
1813 80 17095528361711286094
18186145 218 16153707673477948485
19026448 4 18341325673456152232
19026448 5 18408610287517904540
19784866 240 18269563758595574838
200 152 18413671313991987954
20279233 1 17418100931621746733
204376 136 15338835395476354156
20645477 70 18412827954541176302
21267235 1 17967821574207292899
22485316 2 18341891909159560746
22854114 59 13830134987795194194
23402539 116 18272928315579078965
23402655 69 15574978573432032095
23536379 177 18408041797304461280
23557571 272 18343304730194066365
23559900 14 18341044211422404856
26918003 58 17989207044606465154
29717793 49 18113896100514769679
4072396 5 16630525077155696926
42 15 18412263938823604479
4214541 1 18410855447549468361
465052 167 17632581582214518278
4990 188 17458064854643936106
5104073 3 18341332270546810777
573450 72 18411133624043790059
633830 44 16732706064316484981
7495541 125 17774158040896657073
77779 3 18410293631229932457
9971528 1 17749107824753254148
9981440 41 16888092586634183053

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.52
1.25
0.98
3.48
0.33
-0.01
2.3
0.06
-0.51
0
0.26
-0.15
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.932

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3326
  -OEChem-09031415243D

 59 61  0     1  0  0  0  0  0999 V2000
   -3.1581    0.5885    1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.9530   -1.7582 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2454    0.4617   -1.1891 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1160   -0.1790   -0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    1.7121   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    2.6330   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.9550    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.3405   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746    3.1228    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    0.7241    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.5083   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    2.4521    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.8837   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    3.7139    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.7554    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.2989   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -1.5802   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.5527   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -2.1239    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -2.4293   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -0.2415    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8185   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -3.5031    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -3.8083   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -1.2220    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -2.7989    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -4.3451   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -2.5006    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.5476   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.9856   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6514   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.9096    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    1.1422   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.0011   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    3.0892    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.0845   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.9945    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.4142   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    3.7796   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    3.2430   -3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    3.0395    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    3.9535    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    4.6438    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    2.2938    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.0649    3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    3.6555    3.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.3050   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.1134   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -0.6334   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.5012    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -2.0540   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    0.7497    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -2.0597   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -3.9211    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -4.4651   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.9899    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -3.7942    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -5.4189   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -3.2640    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  2  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3326

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
68
21
155
74
125
82
19
84
139
114
101
121
147
136
109
14
145
18
25
163
123
86
141
34
94
49
51
65
91
61
156
32
69
60
98
7
28
162
48
56
120
124
110
39
102
134
129
151
2
160
158
57
77
23
166
107
127
83
119
93
143
92
31
89
157
159
10
76
88
54
122
80
66
130
36
100
16
128
79
97
29
43
90
150
142
71
73
115
62
131
46
78
81
33
95
42
164
99
75
103
40
37
1
138
27
133
45
52
146
149
148
30
53
132
135
44
126
140
152
22
111
59
12
104
137
106
67
9
8
112
165
87
58
113
154
105
64
161
11
13
5
153
118
55
85
41
24
117
144
72
116
15
38
96
3
50
20
47
108
70
4
63
26
17
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.62
11 0.14
13 0.27
16 0.37
17 0.12
18 -0.14
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.49
4 -0.16
5 -0.04
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.41
7 -0.12
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
3 9 14 15 hydrophobe
5 3 4 5 7 10 rings
6 17 19 20 23 24 27 rings
6 18 21 22 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CFE00000006

> <PUBCHEM_MMFF94_ENERGY>
94.0861

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 17969788463028837218
11070050 100 16694470375931091009
114674 6 16827842699716882771
11552529 35 18341879784952525346
11578080 2 17832689550844856765
12160290 23 17774182135975105989
12539773 59 18192144889255624432
12553582 1 17697051584085280735
12788726 201 18197236920856244451
13004483 165 18339924926223977995
13009979 54 18339082696016846346
14178342 30 18412543189561481458
14705955 166 16843902866467922760
14787075 74 17047122666983253836
14950920 106 18198884960791798578
15274700 34 18190481393621712337
15475509 35 17253161233972230363
15475509 8 11675468235401972161
16110190 28 18120096083533614818
17138139 8 17187016825978064326
19319366 153 17398395707245661862
20764821 26 16393235474314901450
20775530 9 18263352767212195762
21421861 104 18048057421278848431
23598288 3 18201721816096278751
345986 75 18267313203900431987
35225 105 17703518696362040371
392239 28 17625526162486898032
463206 1 17833836353692753794
56638632 10 16828391845303127690
56638632 33 17974836578061569683
7097593 13 18336838506653140124

> <PUBCHEM_SHAPE_MULTIPOLES>
555.41
7.97
5.9
2.25
7.81
2.28
0.12
5.85
-3.77
-4.68
-0.83
0.22
-1.88
-3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.767

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3308
  -OEChem-09031415243D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.4010    1.1785   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -2.1084    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    0.0319    0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -0.8171    0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.0799   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3129    0.1487   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    1.3762   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.6270   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.0562   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.5850    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.1531    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    2.3420    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.2316    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -0.8192    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -0.5458   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.9886    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.8067    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.2953    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.0303    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    1.4128    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -2.9440   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    3.4254    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.9564   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.1796   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.0499   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.5198    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.1187    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.2118    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    3.1895   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.8113    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.4329   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -0.4772   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2396   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    3.0682    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -2.5162    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -2.7599    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -0.3822    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    2.0532    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -2.7794   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -4.0236   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.5357   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2910    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3308

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
8
10
9
6
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.06
12 0.28
13 -0.15
14 -0.14
16 -0.15
17 0.66
18 0.14
19 -0.15
2 -0.65
20 -0.15
3 -0.57
30 0.27
34 0.15
37 0.15
38 0.15
4 0.03
42 0.5
5 0.46
6 -0.33
7 -0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 17 anion
5 4 6 7 11 13 rings
6 1 5 6 7 8 12 rings
6 11 13 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CEC00000001

> <PUBCHEM_MMFF94_ENERGY>
41.7456

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.06

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410007780114096408
1100329 8 14373674614017037555
11552529 35 17915746577291394947
11578080 2 17096634432107596572
12236239 1 17774722073408677047
12403814 3 18273209811829964393
12553582 1 18341322375395717150
12633257 1 16343694422419607178
12892183 10 18200886170311343457
13140716 1 18122900937495260848
13296908 3 18334573499809627970
13544653 18 18041286560039696059
13583140 156 18129663144417172275
14223421 5 18408885114206766968
14252887 29 18336837467133839818
14787075 74 17824546498371026568
14790565 3 17832436658132000612
15375462 189 18130785706696679800
15422964 175 18334016128723227555
16945 1 18339630265645018288
17492 89 18338233765413287682
1813 80 16805331028335655423
18186145 218 17531522075718695866
20261772 1 18131351946441919413
20600515 1 16878515664551803043
20645477 70 18339063935125145526
20681651 13 17059469920733066518
21267235 1 18409736149355253154
21279426 13 18189610554489533637
22112679 90 17487052521091123957
221490 88 18338518526456275818
2334 1 18338790122918489344
23557571 272 16732975427606714524
23559900 14 18335415704310311160
23566358 27 18412832408401007622
26918003 58 18114174267765262545
2748010 2 18267291037843092948
45790113 50 18408327670084979565
5104073 3 18338791218140587952
7364860 26 18343014464025351632
9709674 26 18337948974642027444

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
8.17
2.78
1.32
0.3
0.09
-0.86
3.21
2.42
-1.56
-0.12
1.23
0.64
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.434

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3306
  -OEChem-09031415243D

 28 28  0     1  0  0  0  0  0999 V2000
    0.8800    0.6791    1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -2.2169    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.1857    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    0.8355    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6513   -0.0974   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.5567    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7199   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -0.7155    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.5683   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.9760    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    1.3078   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.4430   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.0358   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    1.8780    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    0.0099   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.1406   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    1.1511   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -1.7585   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.6206   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -1.5113    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    2.5647   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    0.8382    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    2.0954   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5745   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.5615    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.1398   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -0.1541   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.2180   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3306

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
38
13
35
42
17
36
7
53
15
48
11
39
31
43
5
44
26
19
45
6
23
12
33
10
50
27
18
41
29
51
20
37
2
28
55
49
14
8
52
54
3
25
40
30
34
9
22
24
21
46
16
4
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.08
11 -0.15
13 -0.15
17 0.36
2 -0.53
20 0.15
21 0.15
22 0.4
23 0.15
27 0.15
28 0.45
3 -0.9
4 0.42
5 0.27
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000CEA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7919

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18131346380686621328
11127187 94 18335419075859593239
11543360 7 18187654626118911812
12186901 62 18187079529792223125
12932764 1 17313652806976622565
13024252 1 15936415533320248137
14911166 2 18335691729195173469
15219456 202 18201429345871720056
16945 1 18189314862986320185
17870717 6 18340500958531810246
18186145 218 15647058200483390052
1986462 14 18334859407113363006
200 152 17203604861373981820
20201158 50 18130508552383274366
20281407 28 18343022207128771290
20300324 65 18041002847242579844
20325693 3 18259989249420340895
20432913 95 16415762999021084214
20645476 183 17240477005703219123
20645477 56 18262237707728897061
20711985 327 15051728699060492560
20871998 22 17975978988328456843
20871999 31 18186795881583140277
21061003 4 17346882260080634824
21119208 17 17967534553974057620
21499 59 14923946747561861576
22094290 60 18334013891003172308
22485316 2 18409165489925154838
22959321 105 18410862057862657844
23175994 123 17632581543391111424
23402539 116 16732702732001988710
23403322 49 18271528615511972254
23557571 272 18342179912777192756
23559900 14 18340481172044452602
2748010 2 17973707363014272517
53748568 43 17240474789167557761
573450 72 18041267778274109874

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
8.29
1.51
0.96
11.48
0.39
-0.32
2.25
2.25
-1.72
0.02
0.19
-0.18
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.404

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3292
  -OEChem-09031415243D

 27 28  0     1  0  0  0  0  0999 V2000
    0.7868    1.2933    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.6983   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.0195    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -1.6500   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.8016    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9611    0.3138    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.3041    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.1635   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.8416    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.9481    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    0.8114   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.8555   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4809    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.2787   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.6327   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.3407    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -2.5217   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.3625    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.1935   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.8177    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.3292   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.3609   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.5214   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.4679   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -0.9844    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    2.1429   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.9956   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3292

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.37
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.42
4 -0.73
5 0.5
6 0.57
7 -0.14
8 0.69
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 4 5 6 8 rings
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000CDC00000002

> <PUBCHEM_MMFF94_ENERGY>
25.1081

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17895185572465407797
10608611 8 18260261919730126845
107287 299 18343018917141604955
10871710 139 16026781451633495796
11031198 65 18273494597846561228
11715629 250 17822286868916376253
12932764 1 16343979196015285475
13764800 53 17313395487307207665
15219456 202 18409450275862688727
15775835 57 18131066073497864687
16945 1 18119533137025516442
18186145 218 18336554810830093266
19422 9 17632302233336257071
20281407 28 11600008772991505452
20361792 2 16558743473474042009
20645477 70 18131069282086822487
20671657 53 18125449605301090246
21947302 44 18333734606876403580
22802520 49 18191030010356272711
23114952 82 18339092488310088726
23402539 116 18042111197765266798
23557571 272 17896617256351977723
23559900 14 18261104124067396530
25 1 18202002174429003888
474 4 16009599117121897820
7364860 26 17532919524468949338
77492 1 15913608367577392691
8030462 33 17489871522590601163

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
6.28
1.72
1.19
1.71
0.19
-0.21
1.65
1.43
-0.75
0.46
-0.49
0.06
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.218

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3291
  -OEChem-09031415243D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.2044    2.3355   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.1847   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.7842   -0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -0.0217    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3306   -1.2026    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -0.1142   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    1.1937   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.0842    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.5707   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -1.3038   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.7567   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.9007    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.1952   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.8007   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.8810    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.8506    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.3298    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.4269   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -2.2432   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1765    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -1.4124   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3291

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.37
2 -0.57
3 -0.49
4 0.06
5 0.06
7 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
5 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000CDB00000002

> <PUBCHEM_MMFF94_ENERGY>
20.9518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13661693208028767385
13024252 1 17314527927948023394
137420 1 14255406538933259141
14128692 85 18129093588403395743
16945 1 18120924014955490501
18185500 45 18343020020890281807
20653085 51 13623822570156691230
21040471 1 17041757067508791701
23552333 60 17986960854204658891
23552423 10 18260831453889459878
241688 4 18411698764103504304
29004967 10 18337386149137234163
5084963 1 18201997686267430554
528886 8 18338504249573390775

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.03
1.7
0.98
0.12
0.72
-0.44
-1.66
0.49
-0.26
0.23
0.47
0.06
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.305

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3290
  -OEChem-09031415243D

 46 48  0     1  0  0  0  0  0999 V2000
    3.0189    0.6105   -1.1740 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.3276    0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -0.0774    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.0524   -0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9181   -0.4203    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.5587   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -1.7823    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.2142   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.1480    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.2986    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.9554   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.7337   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -2.1916    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.7016   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -2.4388    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    2.2884    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -2.0188   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    3.0989   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -3.4909    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    3.6435    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -3.2815   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    4.0495    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.1362   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.0168    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.4861    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -1.6429   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.3155   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -0.1490   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -2.2973   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -2.2165    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -0.2533   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.0357   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -1.6418    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -2.0703   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -3.2561    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    2.1788    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    2.0302   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    2.1066   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.6840    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.0400    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   -1.8735   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    3.4368   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -4.4679    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    4.3767    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -4.0948   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    5.1009    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3290

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 0.1
12 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.57
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.37
7 0.27
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 1 3 9 10 11 12 rings
6 10 12 16 18 20 22 rings
6 9 11 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CDA00000001

> <PUBCHEM_MMFF94_ENERGY>
81.7192

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17901965358187567981
104564 63 17694775229542539830
10764073 3 17400301929590684304
1100329 8 17978794510789250345
11265709 11 18195245512325591666
11578080 2 17486467344555313576
116883 192 17838053697917771078
12553582 1 18195537990713414619
12730499 353 18048608298216273171
12788726 201 17690553092139132835
13004483 165 17979337678080822250
13009979 54 17702962339384015467
13134695 92 18341037524042118237
13140716 1 17837206339524768136
13533116 47 18339921619605770047
13583140 156 18411135883544949263
13681431 1 18339905057262038008
138480 1 18411138026227025800
13911987 19 18190202203377374038
14223421 5 18264204889113495183
14251757 5 17975698294597723559
14866123 147 16608847939327405811
14955137 171 18338506539097149066
15502722 9 18339079422840173707
16087824 20 17690282604095804441
19591789 44 17834680774137657082
22112679 90 17984156871973460408
221357 26 18191576463973657629
221490 88 18335989739458571211
2255824 54 18269836578506237246
23419403 2 17536829427189223256
23557571 272 17979897342695414498
23559900 14 18337096918066966731
238 59 18195225940122908823
25 1 18053386783860694812
25147074 1 17394181924097236658
3091708 16 9070201855439534064
314173 41 18339365158498808263
3323516 105 18336835311102558671
350125 39 17975980083138759986
458136 41 18050014581961640963
621550 34 18048033262398622497
6287921 2 17971199363810976085
6438718 38 17339829773541370956
6442390 28 17689721187154453227
6443956 14 18409446956143125820
7164475 11 17762615088729626510
7364860 26 18339077189341180739
7399639 24 18047748493060819429
7471813 234 18268700615754725494
81228 2 17837483055630216096
84936 182 18268429203559659737

> <PUBCHEM_SHAPE_MULTIPOLES>
446.64
7.2
5.05
1.13
8.85
2.14
0.19
-3.97
1.67
-4.27
-1.36
0.2
0.14
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.523

> <PUBCHEM_SHAPE_VOLUME>
254.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3280
  -OEChem-09031415243D

 58 60  0     0  0  0  0  0  0999 V2000
   -4.7067   -1.7140   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    0.7753   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.9917    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -0.5082   -0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.3965   -0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    0.4000   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.9666   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    0.3331   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.6659   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -0.8444   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7301   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.7727   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.6058   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    0.6429   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    2.7797   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.9746    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.6018   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.8624    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    2.5919   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.6197   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.4893   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -2.7670    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    1.2933    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -0.0625    2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    0.7259   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424   -3.4943    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    0.7252    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460    0.1462    3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    0.9837   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -1.6787    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.4062   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -1.7143   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    2.7466    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    3.7735    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.1704    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.4983   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    3.4304    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -0.3077   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -2.3747    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -3.4598   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    2.3852    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954    1.0232    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    0.9016    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.4676    3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    1.5587   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188    0.6561   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -4.3188    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -3.8940   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139   -2.8085    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2653    1.1121    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    0.9784    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -0.3677    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.8462    4.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    0.5372    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -0.8037    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337    1.9186   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.1640   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.0403    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3280

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
2
16
6
8
12
18
3
15
9
17
7
13
10
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.16
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
24 0.28
25 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.62
7 0.29
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 10 16 17 18 20 21 rings
6 5 6 8 9 15 19 rings
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CD000000001

> <PUBCHEM_MMFF94_ENERGY>
103.9754

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266746973341076013
10165383 225 17489591148043455324
12236239 1 17749393607128189428
12403259 415 17489862752863539806
12596602 18 18113335315351290390
12616971 3 17385721370535097751
12730499 353 17275385409343293990
12788726 201 18189057499697891113
13140716 1 18341054103612853877
13533116 47 16081089234558735472
13782708 43 17774450382684524438
14040222 383 18411422847659110827
14341114 328 18260546684641093634
15021287 119 13758078493791445522
15361156 5 17988923383850448085
17138139 8 17677045888055387059
17349148 13 17531246115248040690
17844677 252 16128657422911126808
18681886 176 18409174337900455708
19377110 9 17822006489383322136
20511986 3 17603858958162646380
21033648 29 17632287991209236883
23557571 272 18129948862341854780
23559900 14 18341893012929700429
23569914 152 13194498481505688355
23569943 247 13263505978432300329
335352 9 18411699881997943829
3383291 50 18342737456184809903
34797466 226 17917439696454380284
3882209 13 17121949879747241631
397830 11 17489299854333974163
4073 2 18342749498101756031
4325135 7 18410580569932824692
4340502 62 16588030113121770218
5104073 3 18340487880699220265

> <PUBCHEM_SHAPE_MULTIPOLES>
568.35
19.89
2.58
1.94
1.96
0.63
-1.99
1.25
-5.03
-5.1
-0.16
4.8
0.16
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1204.203

> <PUBCHEM_SHAPE_VOLUME>
319.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3278
  -OEChem-09031415243D

 31 31  0     0  0  0  0  0  0999 V2000
    1.5998    2.3519    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    2.5083    0.3792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0578   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.1053   -1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -1.3465    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    0.7284    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1211   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.8494    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.2549   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -0.8591    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    1.0260   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.1993   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.0222   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0986   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.1268   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.4504    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2594    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.9355    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.3969    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -1.0673   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -1.6792    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.0976   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.9705   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    0.4052    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    1.2952    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.6522    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.6530    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.2318    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.8059   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.2197    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.0210    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3278

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
38
62
92
41
42
81
90
93
77
91
79
86
95
48
51
87
52
3
47
88
58
5
15
85
72
37
89
99
32
67
73
94
16
96
34
11
36
64
70
83
54
76
29
74
65
82
69
21
26
53
60
66
22
100
75
50
23
55
4
18
43
57
102
84
59
39
14
27
17
40
49
9
6
20
68
103
30
63
71
80
46
33
7
35
13
44
24
19
97
28
31
25
12
101
78
10
98
45
56
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.14
11 0.18
12 -0.15
13 0.08
14 0.18
15 -0.15
17 -0.3
18 0.34
19 0.66
2 -0.18
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.36
31 0.5
4 -0.57
5 -0.65
6 -0.57
7 0.09
8 -0.12
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 19 anion
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CCE00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18201434839097955483
11132069 177 17632295675037137079
11578080 2 17824792647801657388
11796584 16 17458623398346365203
12236239 1 18113902628938704590
12251169 10 18272929440185017310
12553582 1 18342738524533641679
12596602 18 18412544323010705875
12633257 1 18339933692431798179
12644460 14 18339082712875202656
12670543 26 10881670304431057123
12892183 10 18336818689811140866
13140716 1 18128249180489544103
13583140 156 18042103436801574357
14115302 16 17749113313668534990
14178342 30 17984711021322828760
14251764 18 18412267246887529737
14252887 29 18272937098576137622
14787075 74 18187921828908702930
15048467 5 16845286181582967162
15209294 21 16773795874872292131
15375462 189 18261103088906379626
15475509 35 17822003246287388595
16945 1 18201994421817739158
18785283 64 18266742574192362564
19784866 240 17313667040772541642
200 152 16588022390237802534
20028762 73 17987518285643181159
20510252 161 17917143897497719960
20602899 9 15502381110310634569
20645477 70 15502375604478668874
21033648 29 16916774129201542937
21267235 1 18411140208840727278
21637258 2 16805594897750965347
22182313 1 17844533197186324349
22713019 99 13334737924930345772
22854114 59 17489588944013172887
231179 274 12535629388201977650
23402539 116 18271798021688343759
23402655 69 8069757265135472451
23559900 14 17023189378369165636
23845131 108 16979014003448357425
25147074 1 17914324934198683581
26918003 58 18113899355931090043
2838139 119 13254792434406695082
33382 64 17022626368718758179
4072396 5 18341888537947954135
4340502 62 17603868961637097240
465052 167 18336274517349528399
474 4 15123498237809948962
4990 188 13840262572160877351
5104073 3 18127976304116475274
69474 34 18060413634014586409
7495541 125 18114186379725939909

> <PUBCHEM_SHAPE_MULTIPOLES>
371.27
10.87
1.93
1.26
5.11
1.35
-0.06
-2.86
-4.9
0.37
-0.27
-0.58
-0.41
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.48

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3276
  -OEChem-09031415243D

 25 25  0     0  0  0  0  0  0999 V2000
    0.8865   -1.0024    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    1.3058   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.5822   -0.0819 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.9072    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.7308   -0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.7614   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.0697    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.6518    0.0129 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.6754   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.8322   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.8834    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.3201    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.8619   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.4791    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4290    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.5076   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.2490   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -1.3275   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -1.5563    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.6087   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.8421   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.3817    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    0.9618    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.0270    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    2.1662   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3276

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
22
36
35
40
46
25
16
19
48
33
31
54
27
41
29
28
11
15
47
32
37
34
24
45
13
12
18
5
52
14
43
8
20
49
23
9
53
21
51
38
50
26
2
7
39
44
42
3
17
10
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
11 0.3
12 0.27
13 -0.3
14 0.28
15 0.08
2 -0.68
20 0.37
21 0.15
24 0.15
25 0.4
3 -0.52
4 -0.52
5 0.05
6 -0.73
7 -0.57
8 0.96
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
4 5 7 8 12 cation
5 5 7 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000CCC00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270962341195523086
11132069 177 18413107277253676010
11715629 250 18131059485603588376
122479 349 18127407856620849213
13764800 53 18270678649820599905
13897977 13 18409450293037432700
13897977 58 18339930406290887764
14289901 80 18408038520397590370
14787075 74 17825672423974112138
15207287 21 12973879325359522627
18186145 218 17918001542564204622
20510252 161 18343023250963995507
20871998 184 18272934912448372687
21652331 79 18339923826591128120
22169311 21 8142079841248964718
22802520 49 17700426783908021438
22959321 54 18189901001489460164
23236772 104 18113617859205262603
23402539 116 18339913913437610430
23557571 272 18202013126690417828
23559900 14 18198902496895886638
2748010 2 17907596739502596943
7097593 13 17827625964406195338

> <PUBCHEM_SHAPE_MULTIPOLES>
265.29
7.01
2.1
0.83
6.71
1.27
0.02
0.49
0.73
-1.48
-0.07
0.21
-0.16
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.053

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3242
  -OEChem-09031415243D

 31 32  0     0  0  0  0  0  0999 V2000
    1.1722   -2.0249    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.6768   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    0.3308    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.4325    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.7069    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.8356    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.4536    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.9370   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.4706   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.7893    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    1.8524   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.5374   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.6911   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -3.2004    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -2.9147   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.1215   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    2.4936    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    1.3017   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4931   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.7828   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    3.9248    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    3.3103   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.3098    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -3.2255    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -4.0759    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -3.2256   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -3.7209   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -3.0191    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -3.0188   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
9
5
3
10
11
6
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
11 0.17
12 0.18
13 0.39
14 -0.15
15 0.14
16 0.28
17 0.28
18 0.15
2 -0.36
22 0.15
3 0.59
4 -0.71
5 -0.62
6 -0.62
7 -0.09
8 0.6
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
4 3 5 6 8 cation
5 3 4 7 9 10 rings
6 5 6 8 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CAA00000001

> <PUBCHEM_MMFF94_ENERGY>
39.813

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16897365911469695698
10608611 8 18411135792797059212
10616163 171 18410857680705790902
108231 29 17983580998194355280
10967382 1 17546165195030063815
12173636 292 18266175041973092877
12500047 106 18265610987722160452
12507560 14 17473254375647881122
12553582 1 18194958776220139467
12839892 36 18338215147109627682
13140716 1 18123758814126008601
13380535 21 18339088081378314796
14178342 30 18337098004261065848
14648413 74 18266460893220193370
15042514 8 17904762529291848306
15442244 35 18051129190209480168
16945 1 18410855456033784485
18186145 218 17982452585932494069
193761 8 18338797810261284551
19591789 44 17762339514837195568
20510252 161 18270966876628539248
20671657 1 18193563263845820988
21501502 16 18338513041044333082
221490 88 18410866438650684982
2334 1 17762055845190166959
23366157 5 18113903698322634202
23402539 116 18053657255405175214
23557571 272 18272100438561865533
23558518 356 18259990365916762971
23559900 14 18198900302378348050
2748010 2 18192437363960116413
2871803 45 18339639052789507487
3312278 4 18411419557101679729
34934 24 18339074999493669055
43471831 8 18336261336168717642
474229 33 18194681699305283386
5104073 3 18410573976799141208
58051976 378 18340204201982195908
589210 1 18338797810314038599
7364860 26 18268709412016500430
74978 22 18195247711032225630
7832392 63 18266741285886465188
81228 2 18260553337893672881
9709674 26 18341050709692183823

> <PUBCHEM_SHAPE_MULTIPOLES>
318.19
6.39
3.64
0.58
2.19
1.43
0
-2
0
-1.19
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.933

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3202
  -OEChem-09031415243D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.8476   -1.6725   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.1678   -0.3146 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1128   -1.2579   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    0.3241   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.1030    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    0.5116   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.6157    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.7632   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    1.5380    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6197   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    1.6817    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.6028    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.9513   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.2773   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    1.0445    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    0.8044    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.1254    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.5348   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.4362   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.1967   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -2.6779    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.0762    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.4775    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.7188   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.4150    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.6355    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    0.7282    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.3958   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
12
3
1
2
4
8
7
6
9
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.08
11 -0.15
12 -0.15
2 -0.87
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 0.5
4 0.36
5 0.5
6 0.5
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 cation
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000C820000000B

> <PUBCHEM_MMFF94_ENERGY>
53.5518

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917705837985932145
12524768 44 18060424611855867277
12932764 1 18409739430230511553
13538477 17 18337394846530398037
14128692 85 18335423400844271618
14252887 29 17700427041812072967
15775835 57 18338527334806543440
16945 1 18263933309250882541
20361792 2 17024306306469284458
20645477 70 17480574289223461455
20653091 64 18260546693410441378
21040471 1 17983587303380568197
22445834 79 18190175681110373666
232386 152 18340484439992650182
23552423 10 18260270741376473447
23559900 14 17699862718133807902
2748010 2 18272933842790376237
3248919 1 17458064893256411209
369184 2 18340763763053478609
5084963 1 18041848298321716244
7364860 26 18272089353736291630
8030462 33 18335145297158250271

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4
1.84
1.14
0.78
0.18
-0.21
0.67
0.07
0.21
0.35
-0.81
0.01
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.392

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3182
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.3179    1.1089   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.1267    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311   -1.0015   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.7497   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.7864    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.8879   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.4614    0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.3868    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.1499    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    0.1844    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.1517    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.1204   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5827   -1.2416    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    2.1316    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.4545   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.7650    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.9835   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -2.8501   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.7127    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    0.9006    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.7592   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.8733    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.0988    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7182    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.6186   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    2.6323    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    2.5537   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -3.5601    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -2.9789    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -3.0575   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.8994   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -1.4107   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3182

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
16
4
7
12
14
15
10
11
13
5
9
3
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.26
11 0.29
12 0.28
13 0.71
14 0.04
15 0.69
16 0.28
17 0.3
18 0.3
2 -0.57
22 0.15
3 -0.68
31 0.4
32 0.4
4 -0.57
5 0.05
6 -0.42
7 -0.42
8 -0.57
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
3 5 8 14 cation
5 5 8 9 11 14 rings
6 6 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C6E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8194

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338524126729418618
11471102 20 18410293652641322477
11806522 49 18342457040808623472
13083527 12 18189877756857305826
13140716 1 18338247075880415482
13380535 76 18336831999972696666
13862211 1 18410013192105607914
14251717 144 18411419535368302419
14576447 43 18343015605853987575
15757776 16 18411981347176619227
16945 1 18337406945806633978
18186145 218 18333734593664713845
19422 9 18130794430017766417
200 152 18343019969303077920
20281475 54 18271244915726053193
20645477 70 18409728469711323055
21267235 1 18341061756316394407
21501502 16 18122352280860703992
21634736 98 18340770338622236582
221490 88 18265338493991687659
22182313 1 18049749569895268994
2334 1 18050581921682861994
23402539 116 18340486656301166102
23402655 69 18411696604368054493
23559900 14 18266733585247324594
2748010 2 18122083137046174018
2871803 45 18409163320734418941
3323516 105 18409164446068597879
58051976 378 18336828709669324637

> <PUBCHEM_SHAPE_MULTIPOLES>
327.03
7.38
2.62
0.83
6.47
0.37
-0.02
1.79
-2.55
-1.93
0.09
0.46
-0.03
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.243

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3180
  -OEChem-09031415243D

 48 49  0     0  0  0  0  0  0999 V2000
   -1.1684   -2.3843   -0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.3795    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -0.0368    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -0.6833   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    1.2140   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    0.2378    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    2.1969   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    1.5746   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -0.9469   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -0.3378    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -1.2776   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -0.8364    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.4049    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.6876   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    0.8954    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.0223    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.8176    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -1.2749    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -0.1247    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563    0.4259   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614    1.4662   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -1.5987    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976   -0.9739   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.0214   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    1.7417   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.2483    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.4096    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    2.5074    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    3.1014   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    1.4221   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277    2.2552   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -1.8832    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.2133   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.1059    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    0.5638   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.0908    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.6686   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.8535   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.0863    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.0709    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.2882   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.7943    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -1.9700   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728   -0.5120   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.2221   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    1.1087   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852    1.6725    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    2.4060   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
356
250
22
377
341
348
384
32
324
45
242
230
365
65
130
149
123
204
153
197
70
303
385
279
171
172
165
297
21
43
282
351
26
173
34
49
288
54
231
25
33
268
29
363
375
236
202
335
371
116
101
316
85
23
139
214
261
296
128
246
342
35
47
382
289
305
46
227
274
320
50
140
232
9
302
170
217
247
62
235
166
323
38
344
257
192
334
77
83
293
164
338
254
195
329
330
333
244
108
249
218
16
66
132
86
40
121
251
221
345
336
96
12
203
39
37
262
238
243
94
51
119
151
237
88
19
313
215
182
117
97
240
373
185
90
155
143
80
220
283
180
17
315
134
340
145
270
92
179
3
285
205
239
74
53
245
24
72
208
280
209
358
131
213
278
73
150
112
98
369
125
2
226
286
360
13
10
359
352
84
186
298
107
63
319
183
42
223
273
124
99
364
106
114
291
312
60
79
133
376
353
67
294
317
157
311
211
368
267
328
136
6
321
199
367
168
115
259
284
177
266
48
277
357
18
212
137
95
331
91
193
200
295
263
253
161
216
118
374
174
156
175
103
248
381
256
5
58
355
290
148
228
154
379
299
372
210
52
337
110
264
158
366
314
378
322
142
188
332
135
75
346
57
89
258
14
189
190
383
113
126
93
271
233
141
109
64
310
4
82
308
309
339
361
265
122
304
224
318
276
8
234
300
68
241
306
349
7
71
198
127
370
194
301
191
120
272
105
15
252
138
207
36
102
281
327
325
55
362
347
307
275
181
326
176
269
41
56
169
78
354
44
87
380
104
255
350
159
20
129
167
146
160
163
187
201
76
100
206
61
162
147
31
11
219
222
69
184
27
196
292
144
59
28
81
260
178
152
229
343
111
30
287
225

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
11 0.42
12 0.09
13 -0.15
14 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
3 -0.81
36 0.15
37 0.15
4 0.27
42 0.15
43 0.15
5 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
6 12 13 14 16 17 18 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000C6C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.454

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186522094829913569
10066227 112 18341894125800873224
10429389 143 17313374597166717645
106641 1 16805327712678775793
10670039 82 17418099780185818833
12596602 18 17095799932836491777
12670543 26 18060140934188518782
13540713 4 17272557593879647138
13668630 136 14908174261709152037
13964095 4 18272090513467008956
14251757 52 18187082871720222072
14251764 18 18187078460013011411
14849402 71 16154002343032160308
14933364 13 18410293609686374761
15048467 5 18260266356742339470
15183329 4 16343704318018677166
15461852 350 18272363201315302479
15690457 1 11815902237215316764
15706992 2 16733278910797846076
15716309 27 8790880783089143976
15961568 22 18334013861361012005
17834072 8 17775287179451440266
20281389 69 18335414669154634144
20526848 3 18261114075838748932
20621476 66 18334577971202911996
20735858 18 12251899309259229608
21095123 293 17530970194218387436
21792961 116 18273222988821478722
22224240 67 14851605496661762256
23035841 295 10519985976317964079
23402655 69 17989198227487083767
23559900 14 16988272205439874154
23576562 1 18198054983288112021
293599 30 18341890792315316899
29717793 49 14908181967070216200
3009799 131 17632860841462695240
335352 9 18273213127069872413
3545911 37 18202280312522165035
4073 2 18113340808066654859
445580 37 18272093777036129232
5104073 3 12397118359548617068
5718773 13 9439107763529795509
5758199 1 17095242527564133936
59682541 35 11818996310074718420
59682541 52 16773801377294876972
59755656 215 18059856138532129894
59755656 520 18260540139385968779
6328613 192 18408324410569103852

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
23.15
1.86
0.87
15.37
0.04
-0.03
-14.52
5.15
-1.28
0.39
0.7
-0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.42

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3169
  -OEChem-09031415243D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.2874   -0.6267   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605    1.9408    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.5879    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.2259   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.1972   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.6756    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.8103   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.1244    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -1.1234   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.0143   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5040    0.0104   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9335    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    1.3133    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -1.0480   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    1.5483    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.8129   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.4852   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4260   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.0401   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.2607    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.3613   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    1.3078   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.5705    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.5741    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.9732    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -1.7882   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.7457    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.5532   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    1.4361    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    0.4101    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.1649    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.0669   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.0672   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    2.5587    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -1.6402   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.6682   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    1.5228    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3169

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
93
11
75
76
83
54
97
26
67
78
87
73
5
89
13
85
74
58
24
56
69
6
57
72
84
12
52
37
20
88
7
80
79
86
98
96
77
35
68
36
27
44
4
64
95
70
30
10
49
9
45
19
28
60
71
82
38
43
1
47
62
91
21
94
34
18
46
39
8
29
33
3
31
48
25
16
22
51
66
55
65
17
59
53
90
23
63
41
61
81
50
40
92
42
32
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 0.28
11 0.1
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.68
3 -0.81
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.4
4 -0.84
5 0.27
6 0.27
7 0.37
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
6 11 13 14 15 16 17 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C6100000002

> <PUBCHEM_MMFF94_ENERGY>
50.7628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17676203602118616463
11401426 45 18187642535158394807
11471102 20 18411418432236914590
117890 112 18344146990465566184
12107183 9 17623297073969494691
12236239 1 18341892991950209855
12596602 18 13695592156757189980
12644460 14 17603858954004823042
12916748 109 18410579504617131723
13167823 11 18201715188761709559
13544592 145 18336274466073749606
13675066 3 18041005063144972067
15048467 5 18342176661069938640
15196674 1 18410012147594579009
15209294 21 18408041793099262145
15375358 24 18410859888640721454
17349148 13 12391515290836831374
17834072 33 18130503119291738935
17959699 21 18342176682676741656
18186145 218 18259696809429053150
19489759 90 16271930393706937947
200 152 17846498145035382458
20300324 65 18060700606976333289
20645477 56 17822005445579441406
20645477 70 18272371945494644678
23402539 116 18202560666122021253
23402655 69 18341894121447474470
23536379 177 17989207031700509695
23559900 14 18334858346958216522
2916195 48 18412258471341091744
293599 30 18335985289908992417
34797466 226 17131277981397719780
351380 180 18272369775934571792
4047638 21 18260829315454539370
4214541 1 18342176674213075965
42788 4 18341894099476791766
495365 180 17988352789218788626
4990 188 18343304760110826246
5104073 3 18187643656672153184
542803 24 18343584053180535012
633830 44 18407755954240690998
69090 78 18409726296426417686
7495541 125 16486686000038258627
77779 3 18341613741312942806
8272917 22 18130231458716570822

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
12.15
1.62
0.83
3.39
0.2
-0.03
3.42
0.34
0.23
-0.26
0.37
-0.04
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.013

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3168
  -OEChem-09031415243D

 50 53  0     1  0  0  0  0  0999 V2000
   -9.2014   -0.3477    1.6246 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    2.9592   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    1.2289   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.2815   -0.2746 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.1532    0.5862    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    1.5559    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    1.0545    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    1.5012    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -0.9523   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.3949    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.0271   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.7374   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -0.7368   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.4216    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.0805   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    1.8481   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    0.1813    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -1.7893    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.1445   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.5367    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -2.5410    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -1.9213    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.0128   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902   -1.2043   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    1.1133    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -1.3272    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3621    0.9905    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -0.2297    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.9523    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.4628    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    2.3284   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.8835    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -1.3683   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.7126    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.6477    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.9074    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.5151   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1125   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -1.6900   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.7249   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.6361   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700    2.2290   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.3171    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259   -0.0576    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091   -3.6189    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -2.5314    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -2.0683   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    2.0673    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2759    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792    1.8443    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3168

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
205
208
304
199
380
292
37
203
3
249
67
180
184
293
140
88
113
166
309
266
15
206
260
378
74
214
65
334
72
181
286
61
233
182
349
28
21
144
224
5
322
149
147
25
325
129
104
316
336
290
95
48
312
102
339
63
379
257
26
276
57
343
287
338
362
223
353
124
109
130
131
70
24
254
69
313
200
18
79
146
300
277
185
127
80
101
53
268
148
31
2
71
138
279
158
7
49
226
73
98
193
217
159
119
141
90
116
64
231
145
202
262
118
250
248
253
163
52
23
216
244
237
155
194
204
156
291
323
310
264
344
230
99
326
43
285
54
198
46
78
157
363
162
142
241
14
96
350
97
328
132
44
41
228
225
192
29
221
120
370
183
337
330
176
125
60
297
105
377
263
284
83
115
357
311
137
239
167
329
169
91
134
274
153
251
213
35
288
340
40
359
34
189
351
4
358
38
215
294
68
356
94
303
168
133
210
247
345
296
259
319
282
197
135
175
348
281
45
272
273
295
234
280
121
12
22
364
126
161
10
56
306
261
367
368
107
164
152
342
11
16
150
171
36
143
62
243
81
346
212
106
9
305
39
172
191
219
13
333
242
314
66
30
47
103
151
383
92
258
20
111
179
275
238
154
117
227
100
51
178
302
252
122
324
42
382
270
55
110
232
17
355
139
321
188
19
128
75
85
59
222
265
58
301
255
195
174
84
165
170
246
289
50
76
229
27
317
82
207
354
327
112
360
307
33
267
371
8
236
136
87
308
218
245
177
369
32
160
361
365
269
332
173
376
347
352
86
6
315
341
187
190
123
375
320
186
381
77
298
374
220
201
196
108
209
283
372
211
373
89
271
240
114
256
278
335
235
93
299
331
318
366

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 -0.03
11 0.27
12 -0.29
14 0.12
15 0.06
16 0.69
17 0.12
18 -0.15
19 0.42
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.19
3 -0.57
37 0.15
4 -0.81
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.29
50 0.15
6 -0.55
7 0.27
8 0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
5 5 6 14 16 17 rings
6 14 17 18 20 21 22 rings
6 23 24 25 26 27 28 rings
6 4 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000C6000000001

> <PUBCHEM_MMFF94_ENERGY>
86.0859

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18343587343964312247
100830 39 18340768127273761417
10258705 36 18041288707440053195
10299344 5 18342457054041704447
11135926 11 17917983945771989911
11315181 36 8214141868320694815
11719270 70 17704354359823185390
12082328 90 9511462222123645689
12144603 126 18059575832588656184
12166972 35 18260267455859127740
13685833 64 18260265235429016022
14118638 360 15719663278418832249
14251764 18 18201718466327755647
14294032 229 16916245264003711849
14344974 52 12319730359905807139
14400156 162 18334299726310770211
14849402 71 18269556199121370145
14933364 13 18334292067455588277
15183329 4 18272077297272416855
15301273 46 17749103379799238623
15352257 5 17894630348873581643
15419008 47 17385437717641035245
15510794 2 18186238429931941831
15716309 27 18409448098968364991
1577012 14 17917988420848012213
17093844 174 13830127309316816047
1754911 235 8070024489184173474
19301679 30 17915463805540197502
19841028 212 18337669695117370538
20105231 36 18333735688871461522
20554085 129 15267341807991089734
21150785 3 11530484428201230823
21267235 1 18340768157469660758
21315763 28 18411980278214935829
21792961 116 18338789014526841917
23081809 10 17917138502807559671
23522609 53 18057620930584057357
23569943 247 16446422747659856610
246663 6 17312824870752831683
2747138 104 16950003647390265445
3009799 131 13326855539346267555
3178227 256 18341895186214690102
328311 84 18113616768215003918
3383291 50 16588312709179988963
34797466 226 16805325513697770590
4073 2 18188209939230519530
4098825 35 18335700524924094633
437795 51 17894911810843973786
45377200 153 16226344689191118571
5385378 56 17060063605631097679
68570916 9 18268992153945500815
9953998 17 18333455344667719483
999808 66 18186804686651374619

> <PUBCHEM_SHAPE_MULTIPOLES>
542.27
28.18
2.07
1.07
26.19
0.32
0.08
-5.88
-8.61
-3.65
-0.09
1.89
-0.04
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.324

> <PUBCHEM_SHAPE_VOLUME>
296.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3166
  -OEChem-09031415243D

 54 55  0     1  0  0  0  0  0999 V2000
    1.0490   -0.2103   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.2865    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -0.5649    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.2940    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.5075   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    2.4831    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.0096   -0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9317    2.8314   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    3.8054    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    4.0099   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.2205   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.1772    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.2860   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.2658    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.3888    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.4025   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -3.3964   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.3763    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -3.4416    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.7005    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022   -1.0627   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    0.5274    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -0.0702   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    1.2795    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.7118   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.5041   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.5290   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.3775    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.0633   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    2.9802   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    2.7925    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    3.8242    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    4.6353    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    4.1365   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    4.9324   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.2644   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.4779    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.4331    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -1.3386    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.2379   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.5059   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -4.2264   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.4153    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -4.3070    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.0243    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.5275   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -2.0136   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.3161   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -0.3396    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    0.4305    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.4108    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -0.5224   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    0.8553   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    0.1769   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3166

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
142
50
62
61
127
158
102
60
55
71
124
168
146
123
59
28
87
96
119
81
103
173
26
8
166
24
36
16
104
101
43
53
174
152
82
67
92
88
160
172
6
49
167
32
151
117
25
45
129
109
143
33
15
111
113
18
22
48
110
54
65
66
112
27
17
57
114
135
128
13
42
47
69
118
145
133
93
9
74
73
171
23
68
95
83
35
144
14
84
72
70
176
164
156
136
98
37
19
7
116
76
134
40
131
39
162
126
75
108
153
52
105
64
44
4
141
99
21
58
63
10
90
31
51
46
147
29
2
56
107
30
159
175
80
115
140
34
78
161
132
157
94
137
85
120
77
12
79
20
97
165
148
100
91
11
121
139
86
3
163
38
5
149
122
125
138
89
106
41
130
154
150
169
170

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
11 -0.14
12 0.66
13 -0.15
14 -0.15
15 0.28
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.27
21 0.27
3 -0.81
36 0.15
37 0.15
42 0.15
43 0.15
44 0.15
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 11 13 14 17 18 19 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C5E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5086

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18193553604797272731
105312 117 18265895752770310485
10912923 1 17458065967662827910
11056379 131 18410019835865984166
11069576 57 16473726279889288711
11101153 10 18117561945418109708
12035758 1 18340785792747679843
12553582 1 18264477559186489379
12616971 3 16732981986633763144
12788726 201 18260822700994375291
13583140 156 17989197141087022974
14251757 5 18340204098708003073
14508225 48 18197481030408868671
14713325 29 18410582747333459291
14844126 61 18408878555696975155
15042514 8 18410299125094341317
15131766 46 15142970606191824430
15463212 79 18115582643376130891
15842332 3 17678159539010361426
16087824 20 18336825309374031165
17539 30 18340195371735053239
17844677 252 18410577310273900248
1813 80 18126300859065621039
20101258 96 18337116777673814993
21033650 10 18190206541246720486
2132832 1 18042127712083631044
21426921 1 18409449184766863799
22224240 67 18198630930904853929
22393880 68 18341055117130651718
23402539 116 18114456855318104138
23557571 272 18340498802294463302
23598288 3 18262252078894626157
255183 451 17908986857303325583
268830 7 16660652851883755452
44062 13 18340771451419543366
4409770 3 18409445861285064191
497634 4 17774460363818683064
5219985 13 17901380091763847221
531348 171 18265342720503393782
5969126 39 18270385213634315743
633830 44 17313397673725278914
9981440 41 18048318838922018905

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
13
4.6
1.3
29.06
2.36
-0.02
-2.45
-0.88
-10.14
-0.77
1.33
-0.24
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.273

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3162
  -OEChem-09031415243D

 42 43  0     1  0  0  0  0  0999 V2000
    0.5131   -1.1100    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -1.2932    0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.0443    1.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.2597    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8725   -0.7085    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    1.1656    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.4867    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.7199    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.6678   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    0.0147    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.8146   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    1.4084   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.3932    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2224   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    2.7114   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -1.5116   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.0796   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -2.2180   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    3.3001    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    3.6814   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.0060    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.5562    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -0.0713    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.2981    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.7932    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.6876    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.6776   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    0.8883    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.3922   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.6459   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    0.1605    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -3.0933   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.9704   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -1.8291   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.8138    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.2696   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.2946   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.9766   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -2.1959   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -3.2444   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    4.0188    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    4.7033   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3162

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
15
13
25
23
24
29
30
33
10
22
4
28
32
31
8
26
2
27
16
6
18
17
11
9
20
14
12
3
19
1
21
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.27
19 0.16
2 -0.81
20 -0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.57
41 0.15
42 0.15
5 -0.14
6 0.17
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 3 acceptor
6 3 6 12 15 19 20 rings
6 5 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C5A00000005

> <PUBCHEM_MMFF94_ENERGY>
73.6839

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 8862942788053099532
11045515 52 18334575737345099556
11101153 10 18335149687722583564
12553582 1 18336253574851843915
12788726 201 18116709612893717970
12916754 54 18200597986986515266
13004483 165 18339354167629947070
13009979 54 18130797797525594307
13132413 78 18411704270563086789
13134695 92 18340768255673887285
13149001 5 17750522955888886115
13590594 115 18335709317250216001
13681431 1 18262240048390776824
14170010 4 18338794636934242857
14178000 29 18341889735822024927
14181834 199 18197505227553033013
14251757 17 16153712067440346316
14347332 77 18193276296118388758
14790565 3 17835241147348908985
14910302 57 17771922540927518054
14955137 171 18267043737757717659
15848702 151 18339634663274505713
15849732 13 18270131102326784129
167882 2 17974571604633819308
16945 1 18192151714285841009
17357779 13 18266719368647079765
17980427 23 17632864126986283945
1813 80 18335410296598228538
187816 3 17603872178135494794
200 152 18260549992030103914
20600515 1 18131642174604424431
20671657 53 18341614857994065807
21029758 27 18408047307779228419
21041028 32 18262537934965273905
21330990 113 18057611957979897651
21339142 126 18266178335948900602
21339142 36 18337946788377235844
21452121 71 18200882879960205953
21524375 3 17033298482076175313
23175994 123 18113628888723586987
23352939 185 18343304781770188280
23402539 116 18335983073701041130
23419403 2 17915996062908326616
23557571 272 18340492149648883390
23559900 14 17916855932561674803
23566358 27 17975421523016948675
25147074 1 17915471704058894795
283562 15 18189898621761073770
4409770 3 18047741612259363725
497634 4 17703239404115166850
532947 4 18051138291783906708
57262259 84 18338514115018317988
6443956 14 18339358690209475636
6992083 37 18271539602190874179
70251023 43 18337113371955179570
7164475 11 18117831106533444658
7364860 26 18124873710173371945
7399639 24 18201706333488574178
81228 2 18118704126991310322

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
7.67
3.73
1.31
4.69
3.92
0.27
-8.33
-1.48
1.32
-1
-0.31
0.36
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.117

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3157
  -OEChem-09031415243D

 58 62  0     1  0  0  0  0  0999 V2000
   -5.6026    0.7423   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -1.6991    1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.4656    0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -2.8595    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -0.6681   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    1.2290    0.5006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.0362    0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.2548    0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    2.0605   -0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    3.0847   -1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.0311    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.3522    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.1206    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    2.3053   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    1.4053    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.2108    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0293    0.9470    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.5571    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990   -0.1951   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -0.3482    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -1.3833    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.7515   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.9323   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -1.5476    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561    0.0833   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    0.6420   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -2.3128    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -1.6644    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -0.5686   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898   -0.8411   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681   -2.0396   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -3.7771   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368   -0.3800    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.0920   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8820    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.2965    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    3.2990    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.1599    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.0601    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    2.4164   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    3.1577    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.4300   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.9147    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    0.0618    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -2.4162    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.0102   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    1.4789   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6141   -3.2447    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -0.6297   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724   -2.7590   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    3.9050   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.2518   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -4.6726   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208   -3.3507   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -4.0684   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325   -1.0617    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    0.6560    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774   -0.5133    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3157

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
99
111
113
120
93
100
30
91
10
38
36
23
37
48
34
25
84
92
5
52
6
62
110
53
39
83
117
115
101
69
89
95
12
79
107
65
61
18
80
15
66
94
3
17
119
54
59
21
31
112
104
64
88
118
60
73
22
50
40
56
96
32
76
42
35
20
97
26
77
19
2
106
78
108
13
70
41
109
90
75
9
24
86
103
114
98
74
47
14
43
71
85
45
87
16
67
58
4
68
82
8
105
102
29
116
63
72
11
55
46
44
28
57
49
33
81
51
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 -0.9
11 0.3
12 0.3
13 0.37
14 0.37
15 0.57
16 0.34
17 0.72
18 0.28
19 0.08
2 -0.36
20 0.31
21 0.08
23 0.41
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.57
30 -0.15
31 -0.15
32 0.28
33 0.28
4 -0.36
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.4
52 0.4
6 -0.66
7 -0.84
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 7 8 9 17 cation
6 1 2 16 18 19 21 rings
6 19 21 25 27 30 31 rings
6 20 22 24 26 28 29 rings
6 6 7 11 12 13 14 rings
6 8 9 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000C5500000001

> <PUBCHEM_MMFF94_ENERGY>
139.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.989

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10879996869973114597
10066227 49 18410572877535744335
10162869 55 18333731334691670300
10391435 84 18261671587899278899
10930396 42 13830134997704362659
11135609 99 18341612658923253294
11135926 11 18261112951032155731
11386260 185 17313108591913407100
11410812 94 16878494648934225564
11456790 92 11815625134367549278
11672396 167 18265048038323237770
12082328 90 18411132512069552781
12124843 1 18114453566238228159
12539765 74 11674877771123038504
13008946 170 18265616666439975340
13782708 43 18272935998610783792
13811026 1 18334856129837070609
14178184 131 17988076829049730047
14931854 50 17894909620858837931
150020 25 17894345601532256575
15064986 266 18041003943351011169
15183329 4 17603579730023511137
15198563 99 16733260145336891533
15320294 125 17632008732635767837
15519825 34 15051719937838658741
1577012 14 18340780272707934608
15979999 66 18113619010009494765
16126227 98 8574709109931497129
18603816 31 17489579113730104879
19301676 85 18333734628410243763
19841028 212 18336542708235336914
20028762 73 18340207397586148090
20105231 36 17846505795411562454
2026 5 18341050722925810495
21130935 74 18129382597433251618
21197605 99 18272371932921310398
212700 22 18410006641463258731
21585482 111 10087377616048756771
21585483 132 18189608363502974826
21792961 116 18040998462914251779
22149856 69 16629981953072098123
22956985 138 17128759906929173934
23081809 10 18272098205606392969
23389318 12 18334863835741778844
23522609 53 17984174610432045505
23559900 14 18190737721633515057
23576562 1 15503232240011444679
249057 25 18340219530457497624
25025965 108 17988346102103454567
3004659 81 18113334227949396929
335352 9 18261397759093112660
3383291 50 18343021111838972451
3504750 166 18198349442331026257
3633792 109 17967532371988733437
3918712 181 11386953115882981582
397830 11 11743840292122420717
406291 66 18342457010770791367
42767 28 17894349995046203467
439807 62 18412828001806779081
44880568 143 17167577202907000357
4516262 110 18117845619513294860
4756088 132 17471006978604235154
504579 68 17676202472874325771
54039377 194 18343302561018895246
5470011 282 18114464556510782469
5718773 13 18412825759300983595
6081469 158 17675922092623704423
6201320 82 14636246272677764143
6328613 192 8286199444461439143
9555976 147 17774174378847653129
9689198 14 9871751312514012981
9953998 17 12679464206030767367
9962374 69 18341885333912738294

> <PUBCHEM_SHAPE_MULTIPOLES>
624.87
30.41
3.1
1.03
12.28
0.74
-0.04
21.81
-6.55
-3.21
-0.23
1.38
0.02
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.598

> <PUBCHEM_SHAPE_VOLUME>
334.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3151
  -OEChem-09031415243D

 54 58  0     0  0  0  0  0  0999 V2000
   -8.6827    1.2498    1.0792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.5586   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -2.1028   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -2.0595    0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.1669   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.1418   -1.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -0.5268   -0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    0.1735   -0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.9540    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -2.1459   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.1028    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.9300   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.9546    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.8337    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -1.9787    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0434    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.5126   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.3459   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    0.8484   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.4054    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892    1.2431   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.8463    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -0.0177    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388   -0.9731   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    1.2675    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    0.7975    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.7211    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    2.5712    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    3.0513    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    3.4717    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.3502    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.8182   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.8109   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.6882    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.4048   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -3.4080    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -3.7316   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.2689    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -1.3333    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -3.2860    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -3.6572   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -1.2211    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -2.6356    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.1458   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.7444   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    1.7110   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -1.0314    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321    1.8700   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030   -0.3565    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    0.2038   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.4108    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8924    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    3.7751    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.5124    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3151

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
62
17
115
205
212
141
185
284
56
274
145
204
41
77
207
286
193
280
156
101
235
51
109
154
195
102
90
242
173
34
143
186
116
135
21
27
262
1
283
60
248
245
216
213
196
3
167
127
20
18
178
264
67
72
219
14
236
190
83
252
275
87
149
139
182
91
114
46
241
170
276
37
76
198
183
171
49
211
257
33
95
188
192
48
32
144
44
285
232
64
215
249
137
189
69
181
97
254
12
153
246
30
57
122
50
66
271
6
244
210
168
277
279
260
225
22
222
8
79
108
53
229
130
147
80
47
82
103
208
238
161
269
136
172
157
217
243
100
258
267
128
259
54
194
175
265
123
158
206
230
113
152
35
26
111
132
268
88
176
234
104
250
220
163
70
125
110
10
237
272
133
120
38
251
81
92
187
202
233
140
155
105
4
124
43
253
24
118
129
148
282
184
179
200
218
146
228
98
84
221
160
142
191
89
151
197
7
165
13
214
261
231
278
16
36
42
55
180
23
227
131
99
270
263
126
31
134
107
63
150
94
209
112
15
239
11
203
78
28
266
224
74
9
85
201
177
19
226
29
106
59
199
162
117
58
40
5
45
39
174
164
247
96
255
86
65
273
93
119
169
68
240
159
121
138
25
281
52
75
166
71
61
256
73
223

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
12 0.27
13 0.27
14 0.27
16 0.12
17 0.69
18 0.3
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 0.69
25 0.12
26 0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.81
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.55
7 -0.48
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
1 8 donor
5 5 6 16 17 19 rings
5 7 8 22 24 25 rings
6 16 19 20 21 23 26 rings
6 22 25 27 28 29 30 rings
6 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000C4F00000002

> <PUBCHEM_MMFF94_ENERGY>
82.1477

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.948

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749111092716755946
10411042 1 17906736904658113954
10673678 19 18343589542238845443
11017883 126 17203335447356880414
11456790 92 18261668174228356336
11497681 19 18126560348753979807
11796584 16 13182727144019208175
12422481 6 17895202155128064767
12623949 98 11386629790659775832
12664476 115 18114181912859822884
12788726 201 17131563777095713296
13402501 40 18259981574646378268
13617811 41 15913331269415021793
13627175 23 17846227635679768153
14251764 75 18339081626396215112
15064981 194 18197233626948793726
15183329 4 15339122342568447433
15419008 47 17967814925081656172
15840311 113 18411706478339631973
18335252 114 18340762654988839662
18608769 82 17822015319308561842
19304671 126 17916880135568174364
19309040 13 18057606679987889700
19315092 285 12179832910348467316
20691028 202 18343301487509160321
20715895 44 18342457071664756970
21033648 29 18041841826639340682
21716022 299 14691185517767429262
22122407 14 18270411494734535057
22224240 67 18261115158661371347
23559900 14 18272650182519538642
23569914 2 17172879013363515149
249057 3 18272373053907592646
2838139 119 18410283705808548598
3014063 24 7853857182799958625
3472631 163 18343866640775789454
34797466 226 18201160958171972335
394071 54 18342182150064432517
397830 11 18262811777669087715
4093350 32 17704075084053859188
437795 51 18407761438987592809
44317340 157 18201717383758659162
4625314 4 18410009902398023183
5312510 48 18412543232495258968
552612 73 18338799039091573227
58902169 19 17846492621733898766
5911458 16 17846507993807226465
59682541 35 18040444295973869443
6697151 62 17175425331779950419

> <PUBCHEM_SHAPE_MULTIPOLES>
582.61
22.42
3.27
1.34
11.97
0.25
0.47
13.78
-3.65
-5.93
-0.5
2.19
0.19
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.424

> <PUBCHEM_SHAPE_VOLUME>
321

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3132
  -OEChem-09031415243D

 32 32  0     1  0  0  0  0  0999 V2000
    0.9911    3.2784    0.9883 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.1449    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.5096    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -1.5582    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.3424   -0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.2811   -0.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396    0.6456   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.3855    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.0421   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    0.1965   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.3848   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.6811   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.3827   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.0206    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.0455    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -1.3054    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -0.8423    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.7579   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.4197   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -0.0775   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    1.9700    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    3.1281   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -1.9534   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.7326   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.0049   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.9712   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -2.0137    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -3.0726    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    0.6022    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    3.7560   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.8004    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.8360    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3132

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
77
129
141
130
41
21
125
142
126
76
117
22
108
29
57
101
59
43
70
94
28
85
96
19
110
102
105
137
68
60
148
5
49
121
99
111
134
120
93
31
80
78
128
20
72
104
54
153
27
2
46
47
91
149
119
11
143
97
144
82
25
30
67
4
113
131
58
135
151
13
140
45
9
34
35
23
36
40
52
124
33
65
44
127
95
64
92
84
8
66
48
98
132
83
75
16
6
109
74
152
50
17
138
112
79
32
69
150
10
100
61
146
24
107
42
147
103
114
86
89
53
139
81
115
71
106
37
7
14
51
3
136
87
62
118
133
90
38
18
26
123
15
116
55
73
88
12
122
145
56
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.57
11 -0.15
12 -0.15
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 0.66
2 -0.57
23 0.15
24 0.15
25 0.37
28 0.15
29 0.15
3 -0.65
30 0.18
31 0.15
32 0.5
4 -0.57
5 -0.73
6 0.06
7 0.14
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 17 anion
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000C3C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.7263

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411417289100419670
10922049 32 8934998170262199256
12633257 1 18129119951382202555
12714826 92 17967805016549217253
12892183 10 17059788732077096823
13533116 47 18195528332123334419
14787075 74 18115869771094142752
15209289 33 17968099754495902819
15375462 189 18187081749879066290
15527383 91 18411142471750474177
17804303 29 18335709364336028871
17841504 4 18268996547723209989
18186145 218 12396306971047866791
18785283 64 18048311442925291320
19422 9 17895206527410144319
200 152 15647058131610899766
20281475 54 18260832647642494007
20300324 65 9079111151141713251
20600515 1 18266189344013722293
20681677 274 18195532712799767195
21041028 32 18272375282283430337
21061003 4 18341606031725359757
2297311 6 18270412594367345422
23175994 123 18342741788819452069
23402539 116 18270670978903449439
23557571 272 18129104416522299236
23558518 356 17551799114217993884
23559900 14 18336257930581249310
26918003 58 18335413522472115062
305870 269 17768528644426354257
3286 77 18336832012773358295
351380 180 9655574093493491750
458136 41 17832151888814815853
5902787 121 18335979843763808554
633830 44 12469194585049017342
7364860 26 18198063792545434873
81228 2 17913228471876815944
83771 10 18333452053546539951

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
8.05
2.67
1.11
3.86
2.13
-0.15
-5.2
2.13
0.92
0.82
-0.27
0.18
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.977

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3114
  -OEChem-09031415243D

 54 55  0     1  0  0  0  0  0999 V2000
    0.0194    0.9165    2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.5965   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.8873   -1.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    2.6073    1.6198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.5447    0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0474    1.4753   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.8195   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.9050   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.1168   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.8673    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    0.3295   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.3392    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.3798   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.5924    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.7543   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.4931   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.8597   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.0259    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.3878    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -3.1262   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.2924    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.5616    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -3.3426    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.6973   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.0119   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.4547   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    2.4634   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    2.5627   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.3380    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    1.6150   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.0660   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -0.7432   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -0.1996    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.1836    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.6686    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.0411    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.6208    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.0005   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.1907   -3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.6741   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.2511   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -0.1919   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.5773   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.7726   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.2742    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.8010    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.2099    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    2.9552    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.9457   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -2.4597    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.1219    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -4.3279    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.1459   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.1342   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3114

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.14
11 0.17
12 0.57
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
3 -0.62
4 -0.8
44 0.15
45 0.15
46 0.15
47 0.37
48 0.37
49 0.15
5 0.35
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 acceptor
1 4 donor
3 8 13 14 hydrophobe
3 9 15 16 hydrophobe
6 10 17 18 20 21 23 rings
6 3 11 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000C2A00000002

> <PUBCHEM_MMFF94_ENERGY>
192.9363

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334022670417504677
10863032 1 18042134300367900214
10948715 1 16588297242153435733
11578080 2 18050856807837421096
12011746 2 18334013921669473007
12035758 1 18340205301119290851
12293681 4 17917443033421916233
12403814 3 17095244739219096621
12592029 89 17895480211342683826
12633257 1 17842309070364145363
12714826 92 18191035697251954626
12715332 25 18335135393064210642
12788726 201 17916877807431805408
13140716 1 18261669398003910720
13149001 5 18199739409553288336
133893 2 17612563671798261543
14251751 93 17022891350672820662
14787075 74 18412829066663100415
15209289 33 18343017792071053235
16752209 62 18338238283813847994
16945 1 18129361766129521061
17349148 13 18267864987318743402
17492 54 17749389321125407279
17980427 23 11747516985627009607
18981168 100 17825648196110990172
20600515 1 18340496629431797988
20691752 17 18195498528664688029
21330990 113 18261127261108850547
22907989 373 18115307924335738350
23227448 37 15937555808181898756
23402539 116 17846775175100710996
23419403 2 17913776294902238354
23559900 14 18413107286925045208
238 59 17899380200571596671
2748010 2 17978777227755779414
298252 57 17603853465205228188
34934 24 17844245121351580177
4340502 62 18265635199148906713
69090 78 17748548147269116524
70251023 43 17058338566713455501
81228 2 17682947053124321523

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
6.77
2.73
2.09
3.45
2.32
0.15
-1.86
1.39
-0.95
-0.59
-0.78
-0.86
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.553

> <PUBCHEM_SHAPE_VOLUME>
271.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3110
  -OEChem-09031415243D

 37 38  0     1  0  0  0  0  0999 V2000
    3.9543   -0.7613   -0.8059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.6712    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.1995   -1.2991 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0941   -2.0077   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.7376   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.6156   -0.1590 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2069    0.2675   -0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    0.1008    1.1121 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9907    0.5085    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.7069    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -0.4730    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.4201    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1654   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    3.0210    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    2.3867   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.6178    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -1.5177   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.7566    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.9437   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.3306    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -1.0195   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.4858    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.3889   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    3.3756   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.9668    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    3.7693    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    3.4535   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.1105   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.2437   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -0.1451    3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -1.6574    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.6194    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -2.2634   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.8101    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -2.9939   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    1.0485    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531   -1.3512   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
33
12
45
9
36
39
14
42
23
41
43
32
18
13
19
10
44
2
15
16
37
35
27
34
22
29
7
20
24
8
30
11
40
25
6
17
38
31
28
21
4
3
26
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.34
10 -0.04
11 0.62
12 0.47
13 0.12
14 0.14
15 0.37
16 0.37
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.82
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.82
5 -0.82
6 -0.49
7 -0.16
8 -0.84
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
4 1 3 4 5 anion
5 6 7 9 10 11 rings
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C2600000005

> <PUBCHEM_MMFF94_ENERGY>
80.2033

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.666

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 11891599300556484228
11128504 68 17748832929497388862
11140007 195 17846780710812571249
11543360 7 15213297543273898603
12236239 1 17530684290449385366
12553582 1 18261661624023486131
12633257 1 14189573052592133660
13675066 3 17775277300968598473
14252887 29 18271238417324568032
14790565 3 17476368197174182945
15536298 74 18268423714971107873
15848700 24 18413102874811957812
15848702 151 18131072636439955927
1601671 61 18410575054993972717
16752209 62 18187638051222899041
16945 1 18265315266776713865
17492 89 18053380183060664919
17804303 29 18412262852851123161
1813 80 18187080680664428829
18186145 218 18188479289798948065
18222031 100 18340473548155846199
19141452 34 17989204871796398255
20374829 77 18343022168648288326
20645477 70 18266451199769052647
20871999 31 18336833000441834620
21033648 29 17060043823158892475
21267235 1 18338803411869218979
21285901 2 18272098140854388030
221490 88 18193842758906158723
2215653 11 18131064918657999375
22182313 1 18189872344882521237
2255824 54 17969495086159269569
22950370 63 18411142419852092419
23402539 116 18335702724137280454
23557571 272 18271248214545935476
23559900 14 18131066073698584561
23622692 88 13542463159672319208
2748010 2 18119218818576948125
2838139 119 13334736894566002358
29717793 49 18130216173370712247
3004659 81 18260832553944841822
312423 11 17169261546929267066
335352 9 18412826872546930581
345986 75 14763513608650544510
4990 188 18342459235600371074
7364860 26 18127689554988860344
9709674 26 18195806504053845155

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
9.84
2.38
1.32
2.81
1.3
-0.25
-4.96
2.18
0.06
0.24
-1.64
-0.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.236

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3108
  -OEChem-09031415243D

 76 79  0     0  0  0  0  0  0999 V2000
    5.0685   -1.8310   -2.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.0906    2.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.8294   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    0.0940    2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -2.9420    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.9416    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9105    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.9101    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    0.4838    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.4842    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.8508    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.8512    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -4.1272    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -3.1940   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    4.1269    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    3.1934   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -5.0824    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -4.1537   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    5.0822    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    4.1532   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -5.4269   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    5.4265   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -1.7712    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.7707    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.5612    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.5617    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.7562    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.7558    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -2.1471    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    0.3469    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    2.1477    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -0.3463    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -2.7244   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.8978    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    2.7234   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.8955    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -3.8413    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -4.6356   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -3.6409   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -2.2901   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    3.8411    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.6352   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    3.6403   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.2895   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -5.9980    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -4.6182    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -3.6551    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -4.4064   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    5.9979    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    4.6183    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    3.6548    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    4.4058   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -5.9945   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -6.0655    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    5.9939   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    6.0652    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -2.8399    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -2.0439    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    1.1072   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.1092   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    2.0453    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    2.8411    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -0.1087   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.1077   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -3.6836   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -2.8816   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    1.7779    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.1837    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    3.6829   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    2.8797   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.7754    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -1.1813    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825   -2.2382   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    0.3010    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    2.2355   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -0.2965    3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 73  1  0  0  0  0
  2 34  1  0  0  0  0
  2 74  1  0  0  0  0
  3 35  1  0  0  0  0
  3 75  1  0  0  0  0
  4 36  1  0  0  0  0
  4 76  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 28  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 29 33  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 35  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 36  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3108

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.62
11 -0.84
12 -0.84
13 0.37
14 0.37
15 0.37
16 0.37
2 -0.68
23 0.41
24 0.41
25 0.31
26 0.31
27 0.72
28 0.72
29 0.37
3 -0.68
30 0.37
31 0.37
32 0.37
33 0.28
34 0.28
35 0.28
36 0.28
4 -0.68
5 -0.84
6 -0.84
7 -0.62
73 0.4
74 0.4
75 0.4
76 0.4
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
4 7 9 11 27 cation
4 8 10 12 28 cation
6 5 13 14 17 18 21 rings
6 6 15 16 19 20 22 rings
6 7 9 23 25 26 27 rings
6 8 10 24 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C2400000001

> <PUBCHEM_MMFF94_ENERGY>
114.7264

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.086

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17765178084588229249
10675989 125 17182200441463828213
10930396 42 17906971216323479010
1100329 8 18338517567934562568
11227688 84 18267585694259610471
11578080 2 17130422604333158498
12058002 1 17343261534046830275
13140716 1 18050286173875601737
13642711 20 18049419479572053156
13911987 19 18190751833756119085
140371 6 18343308093327331120
14725015 67 18053092922815357666
14790565 3 18338803303640455245
14955137 171 18339378378502753225
15081414 286 18341619213391850464
15439362 3 18339630248233950213
15815584 197 18196940963772097159
15927050 60 18052272961475501389
19311894 1 18342736270003735847
19591789 44 18338801087384927254
20775438 99 17838298086379278885
21033648 29 18201141179441529425
21796203 349 17976017294593267979
23558518 356 17900534885006365306
23559900 14 17472403358396909883
283562 15 17980761541544168056
3178227 256 18409738357264031107
3886686 26 18050814957802800616

> <PUBCHEM_SHAPE_MULTIPOLES>
677.54
9.79
8.4
1.47
0
0
-0.02
0
-0.61
0
0.53
0
0
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1414.179

> <PUBCHEM_SHAPE_VOLUME>
376.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3105
  -OEChem-09031415243D

 54 54  0     1  0  0  0  0  0999 V2000
   -0.5253   -1.0804    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.0163   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.4944    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -2.1856   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.8542    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.6568   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.4806    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    1.2472   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.4234    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.5744    0.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6593   -3.6775    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -4.6959   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.3331   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.2125   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    2.0916   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    1.7245    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -0.2284   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    1.4213    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.0895    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.1447   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.2305    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.4976   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.4755   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.3344   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -0.3823   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    2.5645    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -3.7251    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -4.6049    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -2.8521    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -4.8133   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -5.6211   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -4.5934   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -4.2582   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -2.5343    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.0891   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.1440   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    2.0415   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    1.7522   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    1.1475    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    1.6153    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    2.7794    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.5974   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.8539    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453   -0.3825   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.5799    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -0.5012   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.5566   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    3.4113   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    3.1530   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    0.6097    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    2.0701    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -1.3802   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -0.3404   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -0.2349   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 51  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3105

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
39
19
64
54
31
49
51
55
20
63
14
59
65
47
40
37
30
42
52
57
48
26
66
22
28
33
21
11
7
58
60
27
62
41
44
5
24
35
50
25
34
67
18
23
53
46
32
13
15
43
56
3
10
12
45
2
38
61
8
36
17
9
6
4
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.42
14 0.66
18 0.66
19 0.08
2 -0.23
20 0.08
21 -0.15
22 0.27
23 -0.15
24 -0.15
25 0.27
3 -0.68
4 -0.57
45 0.15
48 0.15
49 0.15
5 -0.57
50 0.36
51 0.4
6 -0.9
7 0.06
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 7 11 12 13 hydrophobe
4 8 15 16 17 hydrophobe
6 9 19 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C2100000001

> <PUBCHEM_MMFF94_ENERGY>
75.2764

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18338518658951759793
11036077 3 18411422778095056236
116883 192 17978511158906101918
12035758 1 18337972137379725058
12422481 6 18049750656506658691
12549972 3 17774431824103789064
12643181 29 18411423896042308174
12788726 201 17831013898706332554
13052359 8 18337103592034564691
13140716 1 18337106761678569179
13692114 37 18200587120524181711
138480 1 17762335808739634463
14251740 79 18266446784590528871
14363568 33 17836662820663315703
14790565 3 18265899060180295772
14866123 147 18337390538694726234
14931854 50 18124847258161315879
15042514 8 18264210373116760688
15664445 248 17266109700995798871
15927050 60 18411699859447681214
17138139 8 17769900745449901047
18681886 176 18334851757793264425
18915476 22 18047174277413787485
19141452 34 18409730694826311164
19591789 44 18265894657727618822
20028762 73 18271524316555800791
20197701 30 18341038675288538353
20739085 24 18190187775712281760
20775438 99 15392557856234269423
21033648 29 18339624690430237808
21307412 95 18128838386527547566
21478907 32 17905890627699771879
21781051 124 17970939767007404066
21796203 349 17259655563736196819
22182313 1 18267044845516680511
22224240 67 18412265030357669345
22956985 138 17680142967513539979
23558518 356 17901385911581033112
23559900 14 18201717405798498328
25147074 1 17680419246255048524
266924 87 18049437050347148516
283562 15 18197782102974009512
3091708 16 9337086282927243099
340366 18 18187937209266205300
352729 6 18195818581227373589
404807 14 14829976784567661092
4058900 60 18190184477346034697
4073 2 18269551801775979032
532947 4 18269000782345011062
5385378 56 18267311919984915185
59755656 215 18340487738343274813
59755656 520 18410855455864979556
6138700 20 18268151964143155894
6669772 16 18341614750899893990
7164475 11 17832706047164763588
79837 15 18410858797829454209
81228 2 17902217141991641952

> <PUBCHEM_SHAPE_MULTIPOLES>
480.16
10.32
4.96
1.16
9.67
7.85
-0.31
-7.17
0.56
-2.58
0.04
-0.28
-0.03
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.966

> <PUBCHEM_SHAPE_VOLUME>
278.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3103
  -OEChem-09031415243D

 44 46  0     0  0  0  0  0  0999 V2000
    0.4779    0.3990   -0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.7263   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.0901   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.3194    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.3328   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    1.0996    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.5023   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.1259    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    0.5660    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.1260    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.3128    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.4693    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.9309    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    1.6733   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -1.9706   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    2.3904    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -3.2541    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    2.5946   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -3.2938   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    2.9531   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -3.9355    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.7499    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    1.5737    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.1910   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.4115   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.2688   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.0323    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    0.3293    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.3540    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7432   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    0.2871    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    1.4974    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.3376   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.2335    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    1.0432    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.4136    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.4012   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.4871   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    2.6705    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -3.7542    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    3.0309   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.8239   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    3.6700   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -4.9657   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3103

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
10
11
5
8
7
9
13
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
3 0.28
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.27
7 0.27
8 0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C1F00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6042

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11101153 10 17829895691819919588
11405975 8 18410570691887591984
121448 382 18339909455751790933
12500047 106 18411416194416651968
12532896 13 18339077086409684919
12549972 3 17845638344470452434
12553582 1 17762635274949479734
12643181 29 18268717122221892606
12714826 92 18198639898136430774
12730499 353 18049168761695255833
12788726 201 18265877211571008291
13004483 165 18051130590453630403
13140716 1 18049448337821200515
13583140 156 16587738724691277076
13681431 1 17327456333813004619
14178000 22 18335135337145116429
14178342 30 18334011726967610450
14468879 13 16697470075389915760
15042514 8 18264777734598174963
15230672 131 18263088713609606422
17093844 174 18343293791808642976
17539 30 18267857462135036567
17980427 23 16515980164110286333
1813 80 17762915645929652127
19784866 34 18125722288369170969
20197701 30 18337388219638453517
20554085 129 17983270682781706505
21033648 29 18265320729975874408
21120745 212 17903381516326675437
21304303 282 17832093434572934253
21339142 126 18268430320267000443
21524375 3 18264772069303708967
21731228 192 18336271120003724721
22224240 67 18339653239847409657
22907989 373 18337677545462155477
22956985 138 9690335295667099423
23419403 2 17403506950520042099
23558518 356 18116434941361442688
23598288 3 18042141983958878350
283562 15 18191576669710159394
312423 11 17897452907339137788
3380486 145 17623559161664388255
3729539 64 17690579493641121054
3759504 43 18410293575348001829
5104073 3 18338506535334932048
59755656 520 18338511950217800085
633830 44 17772194102549944669
7364860 26 17618222806764812685
7399639 24 17624685048992427504
7615 1 17604717806157253052
77188 2 17760649570092677991
81228 2 18263924517642673331
84936 182 17765714624666538201
90316 7 18051990395740835691
9862522 239 18335147457801269315
9981440 41 16769247306953456536

> <PUBCHEM_SHAPE_MULTIPOLES>
421.32
8.44
4.41
1.35
14.65
3.89
0.02
-5.98
-0.9
-6.87
0.08
-0.51
0.07
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.775

> <PUBCHEM_SHAPE_VOLUME>
234.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3100
  -OEChem-09031415243D

 40 41  0     0  0  0  0  0  0999 V2000
    1.1059   -0.1835   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6273   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.0764    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.2595    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.2529    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.8427    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.6689   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.8446    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.6643    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.8642   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -1.8847   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.7539    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.7967   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.0751    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.7463    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    3.0948   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.9666   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    3.7001   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -3.3973   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.1197    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.8477    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.8350    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.7173   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.4950   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.3713    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -1.1692    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.4017   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -1.5596   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.9029    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.1055    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.6502    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -1.7900   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -0.0449   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.7282   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    3.5470    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.0824    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    3.5781   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -3.4723   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    4.6575   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -4.2395   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3100

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
14
12
2
10
8
9
4
5
11
1
15
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
25 0.15
26 0.15
27 0.15
28 0.15
3 0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
5 -0.14
6 0.28
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 4 8 10 14 16 18 rings
6 5 9 11 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C1C00000003

> <PUBCHEM_MMFF94_ENERGY>
59.7654

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18193561287902434474
11357001 24 18409167709790289834
11578080 2 17701806907356080817
121448 382 18054200186315862061
12553582 1 18123472941023821166
12643181 29 17981333288414330998
12714826 92 18343868827177555786
12788726 201 18335130990596216626
13004483 165 18339636870798258987
13134695 92 17838327837554355951
13681431 1 17759232294876964857
13931106 250 18200292390935270334
14178342 30 18264470846537123674
15042514 8 18410582790261909995
15842332 3 17822005373034638802
17539 30 18411128156281436037
1813 80 18122628515761223846
21202864 24 18340221695162673881
21339142 126 18413392059318671098
21524375 3 18119526535671539953
21731228 192 18049442547825613704
22112679 90 18121246391011437821
2255824 54 17186438491114015439
22907989 373 18409449197947392892
23419403 2 17629457951442731913
23557571 272 18194098919451082944
23598288 3 18116455737118069844
3027735 51 18129931295878505375
3091708 16 9131314888995986121
3729539 64 17115814128180403782
6992083 37 18056779829863310051
7097593 13 17692819602358484747
7164475 11 18337110163555943916
7364860 26 17259060126295992177
7615 1 17749381560578328424
81228 2 18336253639154657329
90316 7 18341617078428932307
9862522 239 18265332802695303280

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.51
4.92
1.3
12.68
1.67
-0.01
-3.73
0.51
-6.86
-1.06
-0.17
-0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.998

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3081
  -OEChem-09031415243D

 16 16  0     0  0  0  0  0  0999 V2000
    0.5907    1.0741    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.7971    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.2038    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.1344   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -0.9433    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.0008    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    1.0008   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.0459    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.6663    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    2.0941    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.6030    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.6662   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.6030   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.0940   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -2.0444   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
16 0.37
2 -0.57
3 -0.57
4 -0.49
5 0.34
6 0.57
9 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
5 1 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000C0900000001

> <PUBCHEM_MMFF94_ENERGY>
15.3257

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12199710877729305489
13024252 1 15646770098018680984
137420 1 14684757733640261099
21040471 1 18338798888445522048
23552423 10 18260271854348308398
24536 1 18131348600910341600
29004967 10 16950863430653735016
369184 2 18113328717838451008
5084963 1 18334575793279900928
5943 1 16548027410006629453

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
2.44
1.49
0.98
1.47
0.65
0
-0.52
0
-0.49
0
-0.63
-0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.475

> <PUBCHEM_SHAPE_VOLUME>
95.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3077
  -OEChem-09031415243D

 25 24  0     0  0  0  0  0  0999 V2000
    1.9252    0.7007   -0.7066 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.0630   -0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.8109    0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -1.3059   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.5468    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.2554   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.2578    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    1.3388    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -0.8863    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.0461    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.4937    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -1.6008   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.1878   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.3142   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.3123   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.1769    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    1.5176    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    1.6521   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.0117   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -0.5579   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.8477    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -1.9318    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.4927    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.7897    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.7102   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
12
40
17
19
35
23
16
20
13
8
32
39
26
27
24
5
34
30
22
38
21
18
14
7
33
15
36
11
31
3
4
37
25
29
28
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.37
10 0.64
2 -0.81
23 0.4
24 0.4
25 0.4
3 -0.85
4 -0.85
5 0.27
7 0.23
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 donor
1 4 donor
3 3 4 10 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C0500000001

> <PUBCHEM_MMFF94_ENERGY>
16.1128

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17060621109428336444
12932764 1 17417802959111233981
14123238 8 18410856598299776500
14252887 29 18260268542917675010
14325111 11 18410576184190557038
177051 138 18408326583542643094
190213 19 18259703402071925205
1986462 14 18261114049994897295
20645477 70 18201158759101439006
20711985 327 17167869668414266479
21119208 17 8790891782542489472
22485316 2 18342735225919636591
23402539 116 18412538834759750519
42 15 18410013225678908006
449060 50 18272367624641149128

> <PUBCHEM_SHAPE_MULTIPOLES>
194.7
9.11
1.17
0.75
0.18
0.06
-0.01
-0.64
1.33
-0.23
0.02
0.27
0.09
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.849

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3059
  -OEChem-09031415243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4539    0.5010   -2.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -0.6384    0.1568 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.3300    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.5466    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -1.2710   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.4773    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.1880    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5552    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.7893    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -0.2756    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.2103   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.1137    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.0363    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.0688    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0690   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.3929    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.3705    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.3679   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.5721   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    2.6060    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -0.1355    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.0956    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -0.0511   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -0.6277    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    2.2876    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.2763    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.09
11 0.19
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 0.63
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.5
3 -0.53
4 -0.65
5 -0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 18 anion
6 6 8 9 10 13 14 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000BF300000002

> <PUBCHEM_MMFF94_ENERGY>
53.1426

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16153434947597448807
10498660 4 16153696597094714421
11471102 20 18411139160225141952
12236239 1 17489592285518782793
12553582 1 18200026236355038758
12670546 56 17846500331242496753
13140716 1 17981596376012912040
13296908 3 18335415742616798600
13533116 47 18272934942676635043
13538477 17 16988275490736290725
13544592 145 18040155111040414227
14386348 63 17967253117567688995
15219456 202 18187078464271185221
15375462 189 17918272069220683696
16945 1 18341045319888022384
1813 80 17988097586367253516
18186145 218 17894627024420720329
19049666 15 18041548135968784841
19422 9 17775568654053689047
200 152 18201718462027455057
20279233 1 17967533497100860019
20645477 70 18412824672684989238
20871999 31 16950572042697131591
21267235 1 18271816696301260846
22112679 90 17132109152021762016
2255824 54 18272654597139049388
22646028 28 17988924457217511031
23557571 272 17313096458324690612
23559900 14 17095799932693988562
3286 77 18408887334688956719
3323516 105 18259702289712624299
33824 294 18409729590750522130
465052 167 18130795594144217279
474 4 17557691753645640704
5104073 3 18343587321972499081
573450 72 16917351429004754947
6049 1 18040991826034939909
77492 1 17489871569983109609
7970288 3 18199190577237581926
8272917 22 18272379654807485583

> <PUBCHEM_SHAPE_MULTIPOLES>
338.28
8.56
1.74
1.18
2.94
0.09
-0.29
2.66
0.08
-2.53
0.2
1.14
-0.02
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.145

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3055
  -OEChem-09031415243D

 50 52  0     0  0  0  0  0  0999 V2000
    1.1482   -0.3200    1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.9188    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.4627   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.8034   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.4115   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    1.0106    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -1.3296    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    0.1155   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.5589    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.0794   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.2731    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2144    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9290    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.5646   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -0.9279    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    2.1249    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.4884   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    2.9143   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -1.5240    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    3.4744    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -2.0843   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.8694   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -2.1026   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.5285   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.1512    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -2.8212    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.8564   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.4154   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.4465    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    2.0231   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    1.0889    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -1.4167    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034   -1.9777   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3219    0.4674    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010    0.1732   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5697    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.4793    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.1230   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.1205    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.2488    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.8488   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.4751    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    1.8462    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.4695   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    3.2215   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.5352    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    4.2179    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.5276   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.9200   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -2.5645   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3055

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
29
4
25
28
22
5
7
24
10
23
19
16
2
13
3
27
26
6
20
17
11
8
9
18
12
14
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.57
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 0.27
4 0.27
40 0.4
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 rings
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000BEF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095522886160635939
11405975 8 18337393837762099779
11421498 54 16951121751261182657
11578080 2 16010751397102669284
12166972 35 18272370876020920601
12422481 6 18051376774216989600
12516196 113 18411138009242712182
12549972 3 17750528445083443961
12617007 42 18408889538044135318
12788726 201 18043816373255457978
13009979 54 18059026011711884505
13533116 47 18337954627441552719
13590594 115 18262808371549278393
14170010 4 18341330080034380809
14341114 176 18411139156262523059
14347329 18 16010134412165665327
14461889 52 11239710921010578789
14466204 15 18336825269674736211
14950920 106 18118154500785987243
15081414 286 18336540607579623436
15420108 30 17840286046594731936
15664445 248 18410581656665097246
15806764 133 18187069655741576885
1601671 61 18337670802405834379
17357779 13 18269822130399797100
17492 89 18266741475308638135
17844677 252 18409452522874636643
1813 80 18411987927467534406
18222031 100 18341056229068011354
18681886 176 18341888610815075539
20238998 120 18342175540737946584
20286276 3 18193282020835073067
21033648 29 17488161735118470235
21285901 2 18127699231803275798
21304303 172 18129670673089037008
21503847 285 18261108595523613897
21709351 56 18411973664308581551
23419403 2 17844502475960619032
23557571 272 18267303124049856022
23558518 356 18049430749556343303
23559900 14 18411696617284845235
249057 3 18411136906084528431
283562 15 18118409445560383490
300161 21 9511465507584151803
312423 11 18340219582644990353
338550 245 17917142914008888215
340366 18 18343300396656376743
3411729 13 18264764540511434688
46194498 28 18336828684099675727
474 4 17679014048850848697
474229 33 10015566316434760926
5081480 168 18334853930967043653
5104073 3 18338242678166285467
5281201 14 18410575123950819895
57262259 84 18124884447876351406
57527293 21 17983823858096489322
5895379 119 17631191718071321753
59755656 215 18264773336172044084
633830 44 18263072357978127275
6443956 14 18413672409293057288
67856867 119 18270676610133036425
6823239 73 18113328717870482677
7364860 26 18268711786890893456
7495541 125 18187088372961470035
81228 2 18120672231810201922
9709674 26 18191306177228458139
9841814 1 18187070785069945202
9971528 1 18343580733176219938
9981440 41 17617654805376509753

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
12.56
3.7
1.24
20.01
4.41
0
-8.84
0.23
-3.63
0.78
-1.24
0.16
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.482

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3052
  -OEChem-09031415243D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.8974   -0.2528   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.5880   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.0140    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.1013    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.0525    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.2993   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.7776    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4323   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.2454   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.8146    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.0438   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.6189    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    2.4717   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.7336    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9023    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.5914    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.6139   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.2094   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.6964    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0747    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.0262   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.4286   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.2298   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    1.1102    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    1.7217   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.8085   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.9537   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.0931    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -1.0879    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    2.7441   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    2.6076    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    3.1660   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.4424    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -1.3537    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.2838    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
11
10
13
6
4
19
3
14
16
12
8
9
18
2
15
5
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.27
11 0.3
12 0.3
2 -0.66
3 -0.81
4 -0.66
5 0.3
6 0.3
7 0.27
8 0.27
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 cation
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000BEC00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9341

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16732980916585441860
12251169 10 17022904523295403957
12932764 1 17846771932020607322
13214271 11 18410006650210721484
13296909 8 18186241731970280829
13675066 3 18201148889508912970
13764800 53 18335705996828649673
13839132 238 18262801740129634049
14144814 61 16128655241057249082
14289901 80 18187652431068850746
14993402 34 15985100799505737428
15219456 202 18342463603497695618
15279308 16 18412544275739606633
15775835 57 17561076990780064589
16945 1 18341054106910834759
17844478 74 18271814548426982539
18186145 218 17131831019162480648
18219364 16 17704071797960694297
19010151 120 16153708781642846743
19026448 4 18409736144849484014
200 152 14779536941577274106
20645477 70 17417250914338448510
20653085 51 17702095868682294517
20671657 53 16299235786068133351
20715346 28 18272658921701533831
22112679 90 16805621264755525759
22802520 49 18127138480577365956
23402539 116 18040993007441174435
23493267 7 18338797810471969848
23557571 272 18335711554136301560
25 1 17560805446268707110
3248919 1 18040716943822297151
3286 77 17823135782219330932
6049 1 18271542904519668566
63268167 104 17275098401657213474
81228 2 18114477694989541177

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
6.42
1.68
1.39
3.14
0.68
-0.22
1.04
1.09
-1.83
0.09
-0.08
-0.22
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.166

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3042
  -OEChem-09031415243D

 57 58  0     0  0  0  0  0  0999 V2000
    0.5781   -0.1424   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.2965   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.5096   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.6328    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    0.8610    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.3114   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -1.2683    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    1.5271   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    1.0926    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -2.8352   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.7924    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    3.0118   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    2.5780    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -3.4209    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    3.2385   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -0.7442   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.1749   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.5334    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.7981   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    1.5659    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -0.8574   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391    1.3568    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.3537    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.9809   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.1055   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.0727    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -0.8622    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.4410   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    1.0740   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.6096    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    0.7294    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.1475   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -3.2594   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -3.1920    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -3.0766    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    3.5411   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    3.4408   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    3.0832    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    2.7042    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -4.5051    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -3.2573    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    2.8330   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    4.3137   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.2235   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.3313   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.0843    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.5646    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -1.1072    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.5684   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.6531   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    2.5382    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.4843   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.3012   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.8979   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.2140    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    0.4754    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    1.3152    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3042

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
8
32
30
45
16
22
52
82
90
65
63
20
84
53
70
34
60
58
80
94
14
24
88
47
67
17
31
89
39
3
72
87
81
38
37
41
85
55
6
27
13
66
11
26
48
61
68
4
33
95
71
76
10
36
49
51
29
77
62
75
86
44
43
5
23
56
91
40
42
74
69
59
78
83
2
12
57
7
73
15
93
46
21
35
28
64
50
96
79
25
18
54
9
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
16 0.66
17 0.28
18 0.27
19 0.27
2 -0.57
20 0.27
3 -0.81
4 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000BE200000001

> <PUBCHEM_MMFF94_ENERGY>
39.4314

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17775284941436304864
10319926 262 18411409610711783706
10670039 82 18047764973231143468
11101153 10 17976541933940074924
11315181 36 18041275595320290568
11405975 8 18411981343688617826
11545043 162 18343867732335454546
12107183 9 18119238464384451970
12788726 201 18337091463247783867
13004483 165 18049162460497950955
13583140 156 18060135483790656510
13675066 3 18272651286109452942
14142880 1 18407758127974138701
14178342 30 18187370951855604114
15042514 8 18262248832189897027
15230672 131 18044666300508941390
17093844 174 18343581829321399122
17844677 252 18341337803292972676
20600515 1 17981064207963701451
20645477 56 18340213985585347645
21033648 29 18190734241982446660
21065198 57 18411702089130832156
21065201 7 18410570704603578250
21304303 282 18190435243796819607
21401589 2 18342741776056422169
21524375 3 18266181634831722685
22182937 141 18342177769171786993
22224240 67 18341342081254895625
22956985 138 16459948329403006466
2306618 200 17703517669997128411
23402539 116 18339641243866452143
23419403 2 14474105870467332023
23557571 272 18342749524150731884
23559900 14 18190735530466412150
27216 239 18272933851206263417
283562 15 18337101384395553035
2838139 119 17916019062490163209
312423 11 17970078931450177180
4214541 1 18413109459603393156
497634 4 15912205510856854124
5104073 3 18413384350680121794
559249 180 18340485552721781614
5924683 9 18338231669400318034
59755656 520 18337389323402974325
77188 2 17832151889484319627
81228 2 18336840787628933751
90127 26 18272375308690796768
9981440 41 18131060515821096658

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
11.06
3.89
1.44
23.6
0.29
-0.21
-4.18
-1.1
-6.27
-0.35
-0.13
0.07
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.563

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3038
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    2.7868   -1.8478   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -3.7158   -0.0511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    1.3229    0.1003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.6503    0.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    2.5689    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.6106    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.3385    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.9708    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.5749   -1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    0.8345   -1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    0.2227    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -0.0475    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.7803    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -1.1627    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.4330    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.9905    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.8588    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -2.0818    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    2.4946   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.1552   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.2111   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.7884   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.98
11 -0.01
12 -0.01
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.15
18 0.15
19 0.42
2 -0.18
20 0.42
21 0.42
22 0.42
3 1.45
4 1.45
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000BDE00000001

> <PUBCHEM_MMFF94_ENERGY>
8.5346

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410572842737987135
10608611 8 18335700490770149369
10967382 1 18411981330165659146
12553582 1 17330557545109506139
13140716 1 18410293592575506531
13380535 21 18337121171051000490
13380535 76 18412259575279574818
14251717 144 18339914918449005287
15219456 202 18260828159833958661
15309172 13 18339651134869699059
15775835 57 18263367048088951920
16945 1 18051134984168088506
18186145 218 18340210699929974599
193761 8 18267584796031046994
20510252 161 17838341035482448000
20511035 2 18188503453000618970
20645476 183 18115882964969997238
20645477 70 18337664210169059959
20671657 1 18409173224987103652
21041028 32 17330563042450789259
21501502 16 18338514265332006726
21524375 3 18334574680630404163
21639500 275 18339346492596852557
2334 1 18337954600859690343
23419403 2 14063130151980599275
23557571 272 17623862622610458972
23598291 2 17916579818004738789
25 1 18337394837782292414
2748010 2 18336553788680923127
305870 269 18410853222466051009
3071541 158 18118124671436495974
3091708 16 9264184263548084034
350125 39 18336836376085759987
352729 6 18267584791498520970
458136 41 18193585352857427635
58051976 378 18342453781266146975
633830 44 18059584598010434413
7364860 26 18268711606270229955
7832392 63 17766843823313596177
81228 2 17616250724795928595

> <PUBCHEM_SHAPE_MULTIPOLES>
307.27
5.53
3.23
0.94
2.74
2.24
-0.33
-2.59
-0.02
-1.59
0.09
0.12
-0.41
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.966

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3032
  -OEChem-09031415243D

 29 30  0     0  0  0  0  0  0999 V2000
    1.9660    1.3791   -2.3881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -1.7746    1.9901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -1.7874    0.3017 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9970   -2.9127   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.1865   -0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.6712   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    0.4497   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.6976   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.1989   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    1.7489    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.3059    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.6051    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    2.3836    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.4930   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.9025    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    0.4814   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.9142    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.2222    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.9211   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -1.0780   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.9107   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.4519   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.9460    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.1476   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    3.4443    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    3.0504    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    1.0155   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.4573    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -0.2313    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
13
9
7
10
8
5
11
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.91
2 -0.18
20 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
4 -0.9
5 -0.6
6 0.1
7 -0.14
8 0.04
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 19 anion
6 6 7 10 11 12 13 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000BD800000001

> <PUBCHEM_MMFF94_ENERGY>
67.1164

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418079993229001488
114674 6 16748455761068701283
11578080 2 17972281162857239708
11640471 11 18262246499526808800
11725454 13 14420082491580165294
12236239 1 18334012753206142860
12363563 72 17916290822508748511
12553582 1 18199465648533468487
12596599 1 18261108513866909934
12788726 201 18267602341161822579
13032168 30 18260544580075626346
13538477 17 18410855421500096272
13583140 156 17202461352803229074
13764800 53 17703509883210702289
13965767 371 17544488457131393664
14115302 16 18408879625175428205
14787075 74 17833260201267944004
15279307 12 18263362503675929939
15375462 189 18263086676950491563
16752209 62 18341879784904877119
16945 1 18201165355764912921
19433438 48 18114171987501469184
20510252 161 18202566159532827483
20645476 183 18263645078654904565
20905425 154 17842553221732414960
21618674 53 18337404742103549296
21634736 98 18190743218436851126
21639500 275 17095814307944214836
232386 152 18342731948833066773
23493267 7 18130509626145976232
23557571 272 17846227660975103404
23559900 14 17845377648640334964
23598288 3 18411697677914920567
23598291 2 18114184073249400318
23598294 1 18342736299846044675
238 59 16588305063557848788
4340502 62 17459769038107510401
474 4 17967542255125095912
5902787 121 18127971025670207383
6049 1 16989123158335141152
6992083 37 18116431432109157940
7097593 13 18047463431501794842
7615 1 18260272957843712884
77492 1 18334012757506358988
81228 2 17918001538110988265

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
7.04
2.67
1.69
3.07
0.58
0.24
0.67
0.07
-2.75
-0.48
0.7
-0.27
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.07

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3025
  -OEChem-09031415243D

 54 55  0     0  0  0  0  0  0999 V2000
    3.5524   -1.3311   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.1783   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -1.4112    0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.1759    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8907    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -0.8623    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.7192   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640   -0.9305    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -1.0619   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.1833   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    0.5790    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229   -1.6841   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.5235   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -0.2520   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.8371    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -0.7941   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -2.0431    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.3911   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -0.8622    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -1.6132    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    2.5367   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    3.1685    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    3.8601    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    4.1761    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043   -2.8015    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -0.8585    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.1771    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.8027   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -2.7322    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700   -1.2075    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395   -1.4255    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    0.0151   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -1.4857   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.4819    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810    1.1247    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.9228    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472    0.8985    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.7475   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0225   -1.1742   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -1.6099   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -2.7981    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802   -2.5282   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -1.8390   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.3952    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.1282   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984   -0.8875   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -1.1155    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.3268   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    3.4420    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    4.6401   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087   -3.5301    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2233   -2.4706    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -3.3054   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    5.2060    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 54  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3025

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
44
93
100
74
50
43
90
113
76
73
39
30
96
52
92
108
78
48
65
81
25
98
118
86
102
103
28
32
14
83
116
27
20
40
64
67
112
24
105
2
10
3
110
107
82
70
68
45
111
11
55
8
71
117
57
53
88
46
94
104
89
109
9
75
51
91
80
54
79
22
61
13
47
5
60
72
17
35
34
85
99
95
97
77
69
84
59
115
23
106
6
58
42
31
29
49
114
33
19
4
37
63
26
56
41
38
21
12
15
101
18
16
36
87
62
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.09
14 0.54
15 0.31
16 -0.15
18 0.39
19 0.28
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
34 0.37
4 -0.73
43 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
54 0.15
6 0.27
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 3 cation
1 4 donor
6 13 15 21 22 23 24 rings
6 5 10 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000BD100000001

> <PUBCHEM_MMFF94_ENERGY>
56.9798

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 10664100047449739763
10411042 1 18411133620028592412
12107183 9 18342465829045155315
12616971 3 17987533636187572971
12645989 146 18411415151008936815
12760667 363 18334575715791602762
13140716 1 18342174411251289880
13540713 4 18265309799315702860
13590594 115 18409735049738845001
13631057 29 18189332386727357098
13673619 4 18040152907294826214
13911852 28 18339077094841928967
14739800 52 17129858576564193193
14790565 3 17400369339324401549
15021287 119 18272365395616536959
15042514 8 18267306422389781252
15419008 145 18338530625764739225
15475509 84 18060147526257268817
15927050 60 17764312035177756414
16087824 20 18121780535332134541
16992752 21 18411147909843631550
17492 89 18050006885613128011
17980427 26 17767677626874683820
18006028 8 18409446977470555134
20157964 124 18196650912262615383
20832881 197 18333455356402849067
21033648 29 17532077462883562333
21267235 1 18410014296165345694
21304253 13 18342741801461903928
21792961 116 18114736024245692534
23559900 14 18265612259528170571
249057 25 17846221116088216995
3421961 26 18339079401550181008
437815 12 18335419062732175855
5104073 3 18197511808208016955
5219985 9 18409450271947438718
6371380 46 18187362143057138739
77188 2 18410572903453559396
8863177 126 17896611763421674707

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
18.8
4.14
1.06
0.75
5.48
0.04
-23.38
4.54
4.51
0.32
-1.86
-0.2
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.049

> <PUBCHEM_SHAPE_VOLUME>
282.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3019
  -OEChem-09031415243D

 21 22  0     0  0  0  0  0  0999 V2000
    4.3022   -0.5652   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.4619    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -2.1776   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -2.1744    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.5391    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.5696   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.0410    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    0.7269   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.8425   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.9126    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.0402   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.4160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.4447   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    2.5482    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.9163   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    2.9893    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.1170    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    2.0656    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.7311   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.0850   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3019

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.06
15 0.4
16 0.15
17 0.15
18 0.15
2 1.5
3 -0.65
4 -0.65
5 -0.55
6 -0.64
7 -0.01
8 0.1
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 2 5 6 7 8 9 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.758

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266740190484896036
11132069 177 18412537696155703320
12932764 1 17843132664607536040
13140716 1 18410006684929201680
13380535 76 18411983520440653039
14115302 16 18115039536672673100
14325111 11 18410574002405634561
14648413 74 18339080522563194488
14911166 2 18411140191038470092
14993402 34 18339077099178665532
15775835 57 18334296418347142613
15852999 172 16917352528221205030
16945 1 18410855434411189988
18511873 20 18410854347974407136
193761 8 18122625217147180260
19973954 147 18119812657960866880
20201158 50 18343022155673468830
20511035 2 18268713977245047868
20588541 1 18339084787475866044
20645476 183 17822594770705637342
20871998 184 18199194060391800255
21501502 16 18266176308829702108
21524375 3 18410292472010664773
2334 1 18122344842035382344
23402539 116 18129932395379122076
23402655 69 18196921190065056349
23419403 2 12451133341173203172
23463225 33 18336264553167339246
23552423 10 18117557555480893868
23559900 14 18413389822716395516
25 1 18265329517430670869
2748010 2 18267585904158612892
34934 24 18409441471701880546
366044 4 18341892944357416423
528886 8 18340200800014721377
53812653 166 18411416172482970760
6333449 129 18342454854654419509
69090 78 18272081691050334093
81228 2 18047459317075852481
8809292 202 18334862731476156778

> <PUBCHEM_SHAPE_MULTIPOLES>
272.13
5.49
2.25
0.77
2
0.45
0
-1.09
0
-0.76
0
-0.13
0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.472

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2968
  -OEChem-09031415243D

 56 55  0     0  0  0  0  0  0999 V2000
   -6.9484   -0.0231    0.0477 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9420    0.0073    0.0274 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7026    0.7782   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -0.7895    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.1312   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1223    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.6360   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.6389   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.2798   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    0.3245   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.4819   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.4358   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -0.9246   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728   -0.9204    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1838    0.8879    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    0.8648   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    0.9475    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -0.9069    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4155    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    1.4269   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.4324   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -1.4329    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.8114    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.7454   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    0.7575    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    0.7828   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    1.3273   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.2490    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -1.2928    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.2828   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.8597   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.0013    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.9911   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.9554    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.0893    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    1.1785   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -1.0577   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.1190    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180   -0.3088   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -1.7325   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729   -1.3596   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419   -0.3047    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778   -1.3444    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -1.7375    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    1.5105    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815    1.5083   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0815    0.2638    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.2176   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    1.6721   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    1.3010   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.3644    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    1.3666    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    1.7662    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -1.4935    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.5621   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -0.2861    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2968

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
8
31
24
11
12
21
26
29
5
22
16
7
15
28
23
13
4
3
33
2
27
10
17
9
19
14
18
20
25
32
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -1.01
13 0.5
14 0.5
15 0.5
16 0.5
17 0.5
18 0.5
2 -1.01
3 0.5
4 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 2 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000B9800000001

> <PUBCHEM_MMFF94_ENERGY>
43.1897

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18342738511548545046
11315181 36 18040438794205327793
11638347 137 17385720267292752386
12091667 2 18413670206649996245
13885169 127 17895193277536308125
14123256 10 18410293601101714922
14170010 4 18342736343260324464
14251764 18 18410855464423129119
14251764 46 18410293605391407463
15716309 27 18260547822564911895
17093844 174 18413108352108518361
18006028 8 18407759235659086621
20281389 69 18341609309323658680
20621476 8 10879996856365591224
21150785 3 18410012130419965064
21315763 28 18202563956525944912
22224240 67 18272366481895200342
23035841 295 17632576054401619599
23521765 1 18341894086539083781
33684 2 18410855447248547651
5758199 1 18412545401179501819
57583515 80 12179846096045732557
67123 10 18410855473013063693
8209 1 18410573980861765100

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
31.27
1.04
0.96
0.29
0.01
0.03
0.22
0.94
0
0.02
0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.637

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2966
  -OEChem-09031415243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.5756   -0.0105    0.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.4852    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.6791   -0.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -1.8170    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.2936    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.0665    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.7842    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.5850    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.1845   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.5284    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.2207   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -0.2361   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.1192   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0838   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -2.7239    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -2.0350    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.1560    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.5475    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.8179   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.2390   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    2.5901    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.5546   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.8580   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.7734   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    2.1421    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.2730   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.79
10 -0.15
11 0.55
12 -0.15
13 -0.15
2 -0.85
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.4
3 -0.85
4 0.14
5 0.37
6 0.51
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
4 1 2 3 11 cation
6 1 4 5 6 7 8 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000B9600000002

> <PUBCHEM_MMFF94_ENERGY>
40.2394

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341883048716200427
10130415 120 18260824861394157610
10608611 8 18337110163102659328
11401426 45 18342731897636311352
11471102 20 18337951194976777637
12138202 97 17968657245234758155
124424 183 18113335310787440698
12932764 1 17418087750098148185
13380535 76 18409447020446471874
13705890 14 16845576422113233622
13897977 150 18409168843687886536
14144814 61 18408887334383138176
14251717 144 18411975858213702903
14325111 11 18410575093284843913
14897335 6 18339357578128898416
14911166 2 18410582768918818918
15219456 202 18335710484779148314
15775835 57 18410858737383491589
16945 1 18410304618109619138
18186145 218 18336544928231645133
200 152 17918272056214312878
20201158 50 18411140229640375986
20281407 28 10735881672589892807
20645476 183 17677632989073786086
20645477 70 18341045221130122623
21501502 16 18410854326288496161
23402539 116 18341886368947083244
23402655 69 18341608196705531141
23559900 14 18341057376604644100
25 1 18262800657671222901
2748010 2 18194693789469455586
528886 8 18410290315689097538
63268167 104 18341618087682657544
69090 78 18341609360504557047

> <PUBCHEM_SHAPE_MULTIPOLES>
252.59
5.73
1.75
0.72
1.53
0.11
0.01
-1.07
-1.08
-0.13
0.1
0.18
0.09
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.259

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2905
  -OEChem-09031415243D

 46 47  0     1  0  0  0  0  0999 V2000
    2.2917   -1.0492    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.0964   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9251    1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.0767   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.2738    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.2262   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -2.7162   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -2.5798   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.5319   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.2441   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2974    1.1881   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.4793    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    1.7688   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.8567    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.2432    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.0794   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    3.1673    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.7785    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.2245   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    0.5431   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -1.3180    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -0.4204   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -1.1360   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -2.8505   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -3.0616    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -2.9387   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.5013    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -3.9034    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -4.4043   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.3942   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -1.7025    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2412   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.4101    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -1.3028    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.3552    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    3.5565   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    3.7108    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    4.7988    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.3286   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    1.2767   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    0.4899   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    1.5941   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -0.0448   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -1.4540    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -2.0157   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -1.6112    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2905

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
48
131
123
6
44
135
107
151
2
124
52
100
125
31
96
114
136
105
15
158
144
152
133
157
73
33
47
122
77
116
154
41
121
43
12
113
112
92
99
13
115
68
108
134
139
7
46
34
85
106
109
80
101
60
55
120
10
45
78
36
87
75
146
79
104
24
4
26
28
39
149
148
58
137
160
156
38
64
111
35
126
88
86
130
72
11
145
93
51
18
150
97
8
59
159
102
50
143
117
3
62
76
95
153
29
140
61
142
16
138
9
69
54
17
53
5
81
91
127
132
119
128
57
118
63
84
25
129
56
19
32
74
30
71
147
27
20
82
90
66
21
37
89
14
23
70
110
42
155
65
161
22
141
67
103
49
83
98
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.2
11 -0.14
12 0.66
13 -0.15
14 -0.15
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.43
20 0.27
21 0.27
3 -0.57
31 0.4
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
4 -0.81
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 cation
5 5 6 7 8 9 rings
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000B5900000001

> <PUBCHEM_MMFF94_ENERGY>
57.4051

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18131362890657342390
11045515 52 18118974585239867124
11265709 11 18196659497169263598
11405975 8 18410576172292098859
11475781 23 17024561548698615279
12617007 42 18341616962533283230
12730499 353 18194133025870510059
13004483 165 18051965931617907470
13009979 54 17702680830047384595
13134695 92 18341888546031408684
13294875 104 17986670579109471504
13533116 47 18413110585301698955
13590594 115 18193850232139172169
13681431 1 18409455747925265608
13878862 14 18264466465887162525
13911987 19 18118714113397591726
13955234 65 18340490062115156667
14170010 4 18412258445565902537
14178000 15 18341613659629650768
14955137 171 18412821409037150770
15502722 9 18339364175066770289
16988056 13 18334005065125773165
17134986 127 18122066669741108732
17539 30 17618223906049697790
17844677 252 18411143516065674517
17868525 174 18266736879682802585
1813 80 17987525801080821254
18785283 64 18334855081912659588
18915476 22 18193295171902952107
20369508 70 18410011009687046407
20388580 30 18341615862894976831
20645477 70 18335701667675590991
21304303 282 17051301855235771140
21478907 32 17761494686022356439
221357 26 18262514772306613613
221490 88 18336274521829326547
22289505 5 18263358105861183319
2255824 54 18413389851700056927
23419403 2 17607206993161193708
23526113 38 18041570130506981066
23559900 14 18411131425368973523
238 59 18267318683961859041
283562 15 17903642882825967506
312423 11 18130238098978350097
46194498 28 18187646890713968151
495365 180 18339639065700646625
5281201 14 18408884015038121725
5895379 119 17273153310043883945
59755656 215 18410856594295512068
6025842 7 18339923822359328247
633830 44 18187635917557985311
6442390 28 17906456884830232469
6443956 14 18339923714584205966
7164475 11 17760937238491786190
7364860 26 18411982485532811268
7471813 234 18130504137315214337
77188 2 18268147552974235908
81228 2 17831027823486009394
84936 182 18199474427050904633
9841814 1 18187919543458723995
9971528 1 18271518693968460019
9981440 41 17979345692415859913

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
9.43
4.38
1.17
23.95
1.58
-0.15
-2.48
2.57
-7.23
0.02
-0.28
0.36
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.773

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2904
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.1323    2.6740   -0.1407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.6790    0.1517 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.4611    0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -2.1624   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.5732    1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -1.7569    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.6213    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.7468    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    1.3849   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.6814   -1.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    0.3030    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.1670   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    1.0115    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.1988    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.6308   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    0.1190    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.4908   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5252    0.9225   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -0.4305    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.8473    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    1.8558   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.1018    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    1.4529   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -0.5721    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -0.9776   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    0.6591   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.0061    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.1363    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.5138    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.1192   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.4314   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -1.7108   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -0.5974    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    0.7056   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.2199   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.6537    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    2.3723   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.9069    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    2.9170   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.6449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -0.0190   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2904

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
13
5
10
8
9
12
3
14
6
2
4
1
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
17 0.72
18 0.1
19 -0.01
2 1.45
20 -0.15
21 -0.15
22 -0.01
23 0.18
3 1.45
36 0.42
37 0.4
38 0.15
39 0.15
4 -0.65
40 0.42
41 0.42
5 -0.65
6 -0.65
7 -0.65
8 -0.91
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
5 11 12 13 15 16 rings
6 18 19 20 21 22 23 rings
6 2 8 9 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000B5800000007

> <PUBCHEM_MMFF94_ENERGY>
34.9055

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340758352323373952
10411042 1 17904484352766079755
10670039 82 18260830354794778092
11315181 36 17967816067416030804
11488393 25 17630340639999744606
11578080 2 16952799567793640191
11963148 33 18187925135602271395
12011746 2 18333446555903920495
12236239 1 17603303756920920916
12390115 104 18270127799006719193
12403259 415 18272926129145508184
12616971 3 13614234906340921416
12916748 109 18410294722663289712
13140716 1 18049727609706489715
13288520 33 18410857668100444373
13402501 40 18343022186070705124
13533116 47 12823028487073046180
13862211 1 18409726296051669827
14251764 18 18408600358571244562
15042514 8 18193560188718432483
15099037 51 18410857685454036100
15196674 1 18337389331797645322
17844677 252 18343025497438340640
17980427 23 15140965002393402751
18927931 339 18409452505504512519
19141452 34 17988923426905382286
19489759 90 18113336409882401833
200 152 16415481537018848376
21033648 29 18060123354486853080
21236236 1 18412262822443753073
21267235 1 18336552715730117147
21279426 13 18268713805889266462
21709351 56 18335697239316798813
2297311 6 18341339928837898340
23402539 116 18412259570936816647
23536379 177 16702305646040331608
23559900 14 18338794649445176648
2916195 48 18272363192293162648
3004659 81 18334581188708552990
335352 9 18409449219121321236
34934 24 18338793413127149661
350125 39 18408605885155690728
3545911 37 18411139100296306609
38695281 34 17918276424212404023
4340502 62 16225766307282961114
474229 33 18410011056678355474
5104073 3 18264773164351552241
5486654 2 18259987089168218763
59755656 215 18411700963116483206
59755656 520 18113614607931454274
6138700 20 18339083692586467598
7495541 125 15554158285061038835
9996256 80 18272368685054972654

> <PUBCHEM_SHAPE_MULTIPOLES>
444.48
14.94
2.2
0.97
11.39
0.07
0.16
-1.44
0.82
-2.06
-0.16
0.14
0.33
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.951

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2881
  -OEChem-09031415243D

 48 51  0     0  0  0  0  0  0999 V2000
   -2.0040   -2.3928    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -2.9695   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -4.9364   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    2.4353    0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.3620   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.0010   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.8711    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    4.7556   -0.3412 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6023    3.3593    0.2053 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4663    3.7325   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.3018    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -4.3440    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -3.4043    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -3.5955   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.1813    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.8338   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.0150    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8137   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    1.2310    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    0.3243   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.1529    2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -1.7199   -2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.0155   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -0.9132    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.2559    2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4413   -2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.0624    3.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.5823   -3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.3353   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.2279    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    2.4203   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.2548    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    3.7650   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    2.4165    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -5.1379    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.9647    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -2.9904    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -4.3144   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -2.8820   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -2.0520    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.4993   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.1971    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.3224   -3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.0788    4.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.4968   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -5.4334    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    1.3444   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.1628    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 46  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 33  2  0  0  0  0
 11 34  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 28  1  0  0  0  0
 22 41  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
2881

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
190
151
198
76
91
38
185
77
130
148
43
109
27
41
85
143
94
59
1
7
101
194
175
11
67
84
32
45
88
25
126
62
189
146
199
14
31
174
49
19
153
48
141
37
55
140
97
127
200
23
33
69
39
36
57
191
169
60
170
5
4
53
54
145
98
42
155
104
87
68
160
3
161
100
119
134
181
147
106
157
195
79
138
192
58
180
171
51
66
90
95
28
112
9
92
197
188
129
139
137
178
125
15
135
108
13
149
10
128
63
26
165
167
117
131
111
50
122
65
113
176
107
17
82
183
196
118
8
21
186
123
162
193
184
34
30
105
35
154
144
115
152
18
166
20
179
132
120
93
74
182
44
72
12
81
40
164
46
163
103
56
172
158
47
121
71
156
133
187
75
150
52
64
96
114
99
83
102
89
80
136
177
24
173
142
124
29
86
116
159
78
61
110
73
70
168
6
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 -0.9
11 -0.9
12 0.28
13 0.28
14 0.28
15 0.08
16 0.08
17 0.09
18 0.09
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 0.47
24 0.47
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.68
30 -0.14
31 -0.17
32 -0.17
33 1.05
34 1.05
4 -0.16
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
48 0.15
5 -0.16
6 -0.57
7 -0.57
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 10 33 anion
3 9 11 34 anion
6 15 17 19 21 25 27 rings
6 16 18 20 22 26 28 rings
6 4 17 19 23 29 31 rings
6 5 18 20 24 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000B4100000002

> <PUBCHEM_MMFF94_ENERGY>
108.4855

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.567

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17626904820944602269
10165383 225 17331182273513485655
12104220 1 17612581638285037264
12156800 1 15657676295683600975
128993 33 17769414622932758527
13761468 95 18055935405229103032
14114206 34 16760613619550399084
14114207 22 16103310767755785997
14279260 333 16407098761795447372
14415361 192 17176876000275660781
14468879 13 18408885105575147569
150020 26 16519639196377336825
15664445 248 13971670687554316347
17974551 9 17531809030973599706
18981168 100 18123218773053403139
20600515 1 17692544724240817287
21860390 5 17765698136465826262
238 59 17915182312549706505
35225 105 18269297745005582511
469060 322 17761780963046785242
4742675 86 16700903889200829080
550186 7 18126571356590986332
57527585 21 16987733444151556425
6287921 2 17052507933502060834
9981440 41 18337378383731108609

> <PUBCHEM_SHAPE_MULTIPOLES>
635.14
7.09
5.81
3.28
4.19
1.67
-0.08
-8.8
-0.76
-3.04
0.99
-0.03
-0.51
3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1406.216

> <PUBCHEM_SHAPE_VOLUME>
335.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2818
  -OEChem-09031415243D

 42 45  0     0  0  0  0  0  0999 V2000
    5.1860   -3.0980   -0.1688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.9339    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.8921   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.8825    0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.8304    0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.1215    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.7684   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -0.9796    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.6127   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.1756    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    1.1544   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -1.7772   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    2.0694    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.6481    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.8024   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.6034    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    3.5299    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.7840    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    3.1302   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    3.9970   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    0.6862   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -1.6866   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -0.4432   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -0.3859    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -2.1146    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.8158   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -1.4913   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.2136    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    0.0607    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.6070   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -2.3208   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   -2.4869   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -0.7689   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -2.0264    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.8338    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.1952   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    4.2069    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -2.7685    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    3.5784   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.6595   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    5.0560    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -0.3309   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.2
11 0.01
12 0.27
13 0.42
14 0.1
15 -0.15
16 0.18
17 -0.14
18 -0.15
19 -0.15
2 -0.84
20 -0.15
21 -0.15
22 0.18
23 -0.15
3 -0.81
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.6
40 0.15
41 0.15
42 0.15
5 -0.63
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 cation
1 3 cation
1 4 cation
1 4 donor
1 5 acceptor
6 11 13 15 17 19 20 rings
6 14 16 18 21 22 23 rings
6 2 3 6 7 8 9 rings
7 4 5 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000B0200000001

> <PUBCHEM_MMFF94_ENERGY>
97.6522

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16172563898706513850
10411042 1 18410572881429693851
10616163 171 18194965141366771542
10693767 8 18269540780273349191
10906281 52 17974009749802288384
1100329 8 17324918158196438307
11045515 52 18261106404911010045
11578080 2 17703206490942294281
12107183 9 18343031004092244859
12236239 1 17845660377668926555
12422481 6 17916039975023095691
12553582 1 18339074994803017366
12643181 29 17548142126493332134
12788726 201 18261106340138464562
13004483 165 18341322340551026390
13134695 92 18266178507874024413
13140716 1 18339641118927168400
13540713 5 18116160966003830894
13544653 18 18335144206268387374
13690498 29 18269571442271241918
138480 1 15240039435224387949
13911987 19 17828222209220408460
14178342 30 18047169883778262194
14347332 77 18338801096544567710
14790565 3 17544203034979887845
14866123 147 18194967344710965625
15042514 8 18267023855974354265
16087824 20 18338234835651733909
17357779 13 18261946440257990797
17492 89 18338234843893320358
1813 80 18271822240660902695
18335252 114 18338784699034100127
20775438 99 17335284719406644623
21279426 13 18261945276828229973
21307412 95 17337323965795418534
21478907 32 18410855425768429926
21641784 216 18041860470866111324
21703447 108 18337939131189246634
221357 26 18262506096593910511
22182313 1 18266716125847050709
22950370 63 18411141363485667239
23175994 123 18261113023745867007
23352939 185 18270969041080995017
23536364 44 18189878852126460719
23557571 272 18341620274469909646
23559900 14 18125713484482136530
23598288 3 18268143167380129798
2748010 2 18339065073502722000
2871803 45 18260266356589755010
3091708 16 9208145450115028009
3421961 26 18268146642066726753
352729 6 18052252886819439244
44062 13 18051699841604337494
46194498 28 17459746124087454895
463206 1 18265332983364329366
5104073 3 18268143163950150874
58779409 54 18193269702688902916
59025328 239 17626062633724073981
6443956 14 18264487467401273213
70251023 43 18409728456510254690
7164475 11 18337114475819205588
7237137 82 18262812765637783108
7970288 3 18411135857079845439
81228 2 18333726905615582777
9709674 26 18335988575944108762

> <PUBCHEM_SHAPE_MULTIPOLES>
455.27
9.73
4.33
0.91
2.51
4.02
0.05
-10.78
-1
-1.2
-0.33
-0.71
-0.33
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.468

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2805
  -OEChem-09031415243D

 47 49  0     1  0  0  0  0  0999 V2000
    6.5751   -2.0396   -0.5599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.9256    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -1.1510    0.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -2.1443   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.2024   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -1.8263    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    0.5972    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -0.4162   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.4951   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.5446    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -0.0723    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363   -0.5705    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.3578    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.3099    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -1.2720   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.3921    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    1.5972   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.7671    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -1.7293   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7093    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.9144   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -1.4768   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    3.9703   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -3.1407    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -2.1901   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.2799   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.9687    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -1.9252    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -2.5537   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    1.5893   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.6695    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -0.1717    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111   -0.3654   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.4850   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -2.5159    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -0.6240    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.4822    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.1308    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.2374    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.4706   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.2018    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.7971   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.5637    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.2788   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    4.5315    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    3.1181   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    4.9958   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2805

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
28
32
43
56
47
27
13
25
55
3
53
48
33
9
26
44
52
41
37
19
10
24
5
49
51
8
22
54
14
31
4
12
7
20
29
16
34
15
36
35
11
30
18
40
6
2
38
21
17
45
46
42
23
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.28
11 0.57
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 0.18
23 -0.15
3 -0.81
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
6 12 14 15 18 19 22 rings
6 13 16 17 20 21 23 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000AF500000001

> <PUBCHEM_MMFF94_ENERGY>
53.4623

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17167857583004172763
11405975 8 18337393867948177251
11421498 54 17096078083080974617
11475781 23 14116979933191031227
12166972 35 18272933856086488401
12516196 113 18410855460360601722
12549972 3 17678187203026389193
12617007 42 18334859450005169336
12788726 201 18043247951291915274
13009979 54 18272381879637800105
13590594 115 18335428941547769361
14170010 4 18341047523105726249
14251764 30 18410290276950418134
14341114 176 18338800117402332899
14347329 18 16082468009508110751
14347332 77 18119247264873271850
14955137 171 18341895207699770863
15081414 286 18336822108178444692
15131766 46 15839546428957421858
15420108 30 17695609037989093824
16087824 20 18193558853522043805
16994733 274 14779545664776906150
17357779 13 18340753858769372852
17492 89 18122625217828162503
17844677 252 18337394954659312035
17980427 23 17560532732862042929
18006028 8 18411982438525775294
1813 80 18410579482920684166
18222031 100 18411139134487090786
20238998 120 18342175557691079408
20286276 3 18048039863532079603
20554085 129 10665507495547839966
21033648 29 17560503033300321819
21267235 1 18408608080817473915
21285901 2 18199756855821520214
21304303 172 18201165342901240409
21641784 216 17604723148917078700
21709351 56 18411691115669246079
23557571 272 18267587914614608342
23558518 356 17832414667988973059
23559900 14 18338794645603539291
249057 3 18410854357440054631
283562 15 18262523559730755202
3004659 81 18114185229049588814
3103668 31 18117274749318315669
340366 18 18342455997596281823
3411729 13 18192424397628501584
3421961 26 18340484564240785696
437815 12 18412262818132604455
5104073 3 18266185114277589659
57262259 84 18267587905856030948
6442390 28 17333664777743759584
6443956 14 18411982494075403104
68521 5 18263081033363315004
70251023 43 18409170974841199738
7164475 11 17970907761549489130
7399639 24 18200860804814923530
7495541 125 18114465660201482011
77188 2 18413390943028380256
81228 2 18191600652954830560
8863177 126 17750811032974304987
9709674 26 18118966034572248411
9841814 1 18042670853341668112
9971528 1 18341890822485271355
9981440 41 17329423355857539905

> <PUBCHEM_SHAPE_MULTIPOLES>
464.35
13.85
3.85
1.09
9.31
5.08
0.06
-14.15
0.4
-1.09
0.67
-0.87
0.36
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.022

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2803
  -OEChem-09031415243D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.6943   -2.7291   -0.4532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.7304   -0.4526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.0005   -0.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.0020   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.0018    1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.0026   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.0018    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.0019   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.0004   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.2083   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    1.2077   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -1.2098    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    1.2060    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.0027    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    0.8873   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -0.8979   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.8837    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8908    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.0013   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.0017   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.1428    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    2.1377    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.0039    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2803

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
19 0.4
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
3 -0.82
4 -0.55
5 -0.7
6 0.37
7 0.25
8 0.55
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
4 3 4 5 8 cation
5 3 5 6 7 8 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AF300000001

> <PUBCHEM_MMFF94_ENERGY>
52.8333

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413390925647407713
12251169 10 18341328989265655328
12382932 28 18409731755102672827
13024252 1 15574711387737584013
13581323 91 18408039611081640002
15076042 46 18188766120051283298
15309172 13 18411143510932060747
15375462 189 17822295720559214600
15669948 3 18337111275641510046
15775835 57 18411419475244210819
16945 1 18410855460439372285
17846911 113 18340765953639838801
19049666 15 17843692058238326678
19422 9 17894634751240946202
200 152 15864064386329922760
20510252 161 18271529706159410849
20645464 45 17918274255248208823
20871998 184 18410858754679392327
21486144 27 17275096254368744448
21650355 55 18337381738184761265
22445834 79 17822286855857440058
23402539 116 18272079526846006471
23419403 2 16837075131572905829
23559900 14 18271532992415690142
23598294 1 18407755928359831776
27216 239 17057777866990607306
2748010 2 17976839596779535445
3250762 1 17689441481899298007
43471831 8 18335703793431747267
465052 167 17969804045307161867
5706482 22 18339069394297428315
75552 356 18411139164351154651
77492 1 17676212381036810444
81228 2 18055053609128716991
90316 7 18261107444040407317

> <PUBCHEM_SHAPE_MULTIPOLES>
276.91
5.85
2.25
1
4.08
0
0.15
0
1.5
-1.63
-0.51
0.52
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.48

> <PUBCHEM_SHAPE_VOLUME>
160.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2797
  -OEChem-09031415243D

 25 25  0     0  0  0  0  0  0999 V2000
    4.9133   -0.0251   -0.4025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    0.0422    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.0979   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.1327    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.0154   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.3238   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    1.2079   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    0.0164    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.0265    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    1.2248    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -1.1878    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    1.2089    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.2039    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.0055   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -1.4964   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -1.3361   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -2.1821   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    2.1324   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    1.3033   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.1600   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    2.1790    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -2.1272    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.1506   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -2.1573    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -0.0749   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
3
5
7
4
2
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.57
5 0.34
8 0.66
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 8 anion
3 5 6 7 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000AED00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7125

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18187652401062173118
11062470 55 14549019879470282712
11401426 45 18341326765126567800
11471102 20 18409445890890918600
12500047 106 13973963177561343068
12932764 1 18337659876156395160
13214271 11 17676487267728913303
13221675 6 18412544314505095086
13581323 91 15195561308078560333
14115302 16 17632577192604778814
14144814 61 18060136535535300843
14911166 2 18410017645991423078
14943859 89 18335139812796275498
14993402 34 18131628984933697687
15309172 13 18343867705980257091
15775835 57 18410855486167114614
16945 1 18336252505541435394
17844478 74 17967818232121479653
18175812 5 17676490574769367503
18186145 218 18343295998820504448
19422 9 17988926716407043663
200 152 18342168964746792621
20201158 50 18187082840906079130
20279233 1 17603304847510240059
20645477 70 18262227807676376679
21119208 17 18201719561359708750
22802520 49 17751629962424075172
23402539 116 16660360411301734162
23402655 69 18336819810449517205
23557571 272 15647048244380017374
23559900 14 16660642930393270130
25 1 18333448729479294618
528886 8 18411132558876206362
74978 22 17560793394105087041
77492 1 17846781805928771041

> <PUBCHEM_SHAPE_MULTIPOLES>
272.38
7.39
1.28
1.04
1.91
0.01
0.03
0.04
0.51
0.39
0.17
-0.74
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.543

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2784
  -OEChem-09031415243D

 52 55  0     1  0  0  0  0  0999 V2000
    0.8980   -0.0567    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    2.0158    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.1466    2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.9667   -0.8665 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2814   -0.4949    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.4507   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    0.5626    1.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9035    1.0737    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.4954   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.2304    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.3625   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    1.8294   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.7935    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.0056    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.3664    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.8096    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.4917   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.6907    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -2.4215    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.6207   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.7421   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    1.4235    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -3.6719    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.3536   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -3.8320   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    2.2549   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.1308    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    1.4241   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    2.4896    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    1.1834    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    2.1317    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    0.7200   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.7953   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -0.5406   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -0.4923    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.8725    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -1.9499   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.0924    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    2.8676   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    1.4774   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.7316   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.7129    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.6535   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.0412    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -2.3167    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    1.6924   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.8653   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    1.3444    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -4.5204    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    2.9955   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -4.8051   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    2.8236   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
2784

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
43
49
55
67
32
51
45
50
53
29
7
41
57
63
9
52
56
15
23
47
30
38
48
25
4
1
34
12
22
59
6
2
64
8
21
66
17
62
36
5
16
10
40
28
54
27
58
35
60
46
42
13
20
39
31
19
44
37
61
24
26
65
33
14
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
12 0.5
13 0.66
14 0.63
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.68
4 -1.01
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 15 17 19 21 23 25 rings
6 16 18 20 22 24 26 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000AE000000003

> <PUBCHEM_MMFF94_ENERGY>
87.4998

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18271816743572125392
105312 117 18411700971917258509
10764073 3 15435073213283488959
107951 10 18113910337756921203
10871710 139 17829345909343989388
11488393 25 18124036720280633219
11578080 2 17842830294325398129
12156800 1 15117813737262426846
12516196 113 8934702427831710965
12553582 1 17837774791548287610
12592029 89 18265332815991928195
12714826 92 18127415763518504291
12788726 201 18118401976032130355
12969540 114 18340756053650654733
13004483 165 17907288102958020967
13149001 5 17916850448062712537
133893 2 17838629850890914795
13583140 156 17676781910732748424
13726171 33 18054531337238051472
14790565 3 18269561546371569185
15131766 46 14925090329970355982
15163728 17 18192442870251102069
15238133 3 17023187059783359444
15664445 248 16969979853547275901
16752209 62 18200302350759019503
17980427 23 17168150005915889653
1813 80 17691129657202471575
18222031 100 11314324831795373057
20197701 30 18339349761204251207
20511986 3 18115010988178511600
20602899 9 18131351895329664467
21033648 29 18268689659098695920
21756936 100 17532954902963717068
22393880 68 18266469883251882684
22907989 373 18268713985998298783
23227448 37 17894636980086405589
23419403 2 13173540733090897395
23559900 14 18131074831817116488
23598288 3 18260833760081377426
268830 7 16588299544968510868
3027735 51 17913494536621749273
3298306 158 18339921490054981815
340366 18 18334861576409613638
34934 24 18335415773193376992
3729539 64 17981621372226995102
4015057 19 16917055711658275464
81228 2 17906989010257122747

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
9.39
3.64
1.66
3.68
3.78
0.18
-6.67
0.8
-3.44
1.63
0.65
-0.18
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.26

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2783
  -OEChem-09031415243D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.8028    2.9443   -0.0893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -2.3078    0.7480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.4642   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.5347   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.6553    0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.1180    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.1464    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.8291   -0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4541   -0.3134   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.6360    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.3012    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.4349   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.4209   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.9034   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    1.2669   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.0575    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.2863    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.5479   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.4191    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.9322   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.9185   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    0.1602    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.3987    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -0.0348   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    2.0415    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.9438   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    2.1446    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.0016    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.1656    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -1.3893    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -2.4671   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    1.6697   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -0.6848   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -0.0572    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.6303    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2783

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
5
14
7
6
11
4
2
10
12
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
12 -0.14
13 -0.15
14 -0.15
15 0.18
16 0.18
17 0.1
18 0.36
2 -0.18
3 -0.68
31 0.15
32 0.15
33 0.4
34 0.4
35 0.4
4 -0.9
5 -0.9
6 0.27
7 0.27
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
4 6 9 10 11 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000ADF00000001

> <PUBCHEM_MMFF94_ENERGY>
47.5502

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339916027125775938
10366900 7 18336540603226140370
11132069 177 18341060652978882063
12107183 9 17684358461129528120
12119455 92 17346597465294787950
12236239 1 17385729088285042286
12251169 10 18334296456996547756
12507560 40 18340488842233902038
12596602 18 17676773157858339848
12633257 1 18412269427997953273
12670546 56 18334285492129527402
12707595 3 13695869242393134526
12892183 10 18335413591270843066
13140716 1 18265066884944875841
13214271 11 18273496784449125783
13296909 8 18040431066741504669
13533116 47 17822563919860825931
13583140 156 18130777950133702326
13675066 3 18060131051405454194
13897977 58 18336831982513408444
14178342 30 18187937135856069759
14289901 80 18407760339518130530
14341114 176 18335707130773777864
14341114 328 18260547840187912608
14420673 8 18047750404454018850
15099037 37 18412547647695310831
15219456 202 17988933227535559030
16945 1 18264231144448944967
1813 80 16226619468293052638
18186145 218 15626221347151458282
19050596 39 18334574659376866882
19433438 15 12751239233526804250
19433438 28 18343018917531897970
200 152 15068618296726288438
20432913 95 15357980036352489216
20510252 161 18341898489228735123
20645477 56 17560792277993832248
20645477 70 16773240570245553518
20671657 53 11746933175059837342
21033648 29 17632281359927094000
21065198 48 18113893854083135466
21065199 12 18411697690852368562
21637258 2 15575287618183462105
21650355 55 18335986471352156963
21652331 79 18340484590321968720
22079108 93 15410618150584258143
22182937 141 18129106628045835201
22854114 59 17918277558099158462
22943178 12 18129670698732149366
2297311 6 18340218452662519974
23402539 116 18342733066205494079
23402655 69 11959734889056418218
23403322 49 11746929880566551160
23557571 272 18271535199549117981
23559900 14 18269280067046623958
2838139 119 15625388883905953793
3009799 131 18263348331228235351
4214541 1 18409166580556749624
474 4 14692564455571690402
5104073 3 18410854395324569352
573450 72 18113611266214075018
7097593 13 17825654570074501450
7615 1 17458641028748882437
77779 3 18408885135924177010
90316 7 17676487185824433045

> <PUBCHEM_SHAPE_MULTIPOLES>
337.76
10.32
2.15
1.21
8.35
1.06
-0.15
-0.28
3.43
-3.07
0.24
0.82
-0.26
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.899

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2780
  -OEChem-09031415243D

 50 52  0     0  0  0  0  0  0999 V2000
    3.2609   -3.8181    0.4456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.2877    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.8451   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.0349   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.8087    0.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -2.7714   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.7096    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9468    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.5319   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.1587    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.6912   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.2788   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.3371   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.1822    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    0.1499    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -1.6117   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824    0.3787   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.5339   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528   -2.1820    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1917   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.1774    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   -1.4719    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -0.4503   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -2.1613    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.7979   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    2.4327   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.3968    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.6632    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.2621    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.9850   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    3.3585    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -0.6745    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.2621    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    2.3603   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.9527   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.5053   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.9416   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -0.0819    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -2.1840   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.3771   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -3.1801    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    0.3612   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.4823    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -1.9162    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -0.1600   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -3.7530   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -2.4890   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.9523   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    3.4910   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    2.3547   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2780

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
75
132
91
109
71
79
67
135
69
115
39
90
119
51
127
83
92
59
5
74
52
82
106
73
53
35
143
145
80
29
112
23
121
110
130
10
89
85
14
147
34
139
93
65
98
125
16
144
105
88
87
129
68
137
124
6
61
149
33
24
17
76
95
15
72
27
31
57
18
120
45
114
148
107
111
94
134
146
38
63
40
43
62
81
49
42
9
108
37
8
66
36
48
123
99
58
12
26
140
7
70
77
54
116
84
104
122
113
25
102
55
131
136
30
56
13
141
28
21
19
118
22
11
96
101
126
100
32
3
97
60
138
20
47
41
128
86
142
46
50
103
44
133
2
4
117
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.27
11 0.27
12 0.41
13 -0.14
14 0.54
15 0.09
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.1
26 0.28
3 -0.36
38 0.37
39 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.4
5 -0.73
6 -0.9
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 cation
1 6 donor
6 13 16 17 19 20 22 rings
6 15 18 21 23 24 25 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000ADC00000001

> <PUBCHEM_MMFF94_ENERGY>
84.2451

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13542465410377477501
10670039 82 13696142926257375158
10928967 22 18060123345533058023
11135609 187 18264773327418618153
11315621 136 18339083692560366702
117089 54 17699863821471580462
12107183 9 18057895658599371281
12592606 108 18131066053083688559
12596602 18 15194992916834513879
12760667 363 18060133216042532515
12788726 201 17489316282319877721
13402501 40 18409448094341666355
13533116 47 18343864437182986977
1361 2 18114465664232555964
13955234 65 17915731183785773760
14251764 30 18411979196089067983
14420673 8 18411702080794657359
14617045 38 18411138082193826711
15082195 135 17822589308056168780
15183329 4 18409164390540075899
15348495 7 11455884789281654621
15352257 5 18409729599673123099
15537594 2 18059288867904984167
15799311 1 18339658797144122011
17492 89 18266455400173656774
17909252 39 18343015550204087994
19319366 153 18340762745637015542
20567600 234 9007052487799048249
20567600 247 18341046436837910687
21033650 10 16951122855458616061
21344244 181 18259707817636650555
21344244 246 18409738349016851524
21641784 216 15719662183276213925
21859007 373 12678918783258873203
221357 26 18410572855865456050
22950370 63 18411981382169548713
23522609 53 17985577587295240433
23559900 14 18335977640303336489
24771750 20 17101733137977535445
25222932 49 18198900490666190095
2838139 119 8862675581675444043
2916195 48 9655577418298903589
3004659 81 18334855000450783842
314194 84 18271237318044944575
33382 64 18412825798245716409
345986 75 17561080285404869315
3472631 163 15141252074028900172
34797466 226 17530964734940082277
351380 3 17775282781252000431
397830 11 10087346885847430117
4098825 35 18260548887928064517
439807 62 18336264548556276655
4435113 14 18335715974254664307
46194498 28 17967530203209630204
463206 1 18270673272458696511
465052 167 18131634490902416820
484989 97 18335712675693199354
5104073 3 17704069560367422288
54039377 194 18201723908336702414
6371380 46 10735888300247573188
7970288 3 18129943365010913334

> <PUBCHEM_SHAPE_MULTIPOLES>
510.26
17.39
3.4
1.25
17.09
1.79
0.05
10.18
-4.07
-4.41
-0.03
-0.08
-0.58
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.227

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2771
  -OEChem-09031415243D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.0573    5.0073   -0.1688 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.6063    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -2.2435   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -1.0534   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.2352    0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9383   -1.2115   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.3360   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.8278    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.2495   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    1.1570    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.0954    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.2038   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.0271   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.0245    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.6098   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.0026    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.2160   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.7114   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    2.9110   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    3.3037    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    3.7579   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -2.6712    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -3.1365   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.9001   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -1.0300   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.2236   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -1.5750    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.2593   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -2.1657    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.5528    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.8487   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -3.2044   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.3501   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -1.4142    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    1.0001   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    1.6946    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.0249   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    3.2676   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.9649    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -1.8826    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -3.5834    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844   -2.8741    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -4.1724   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -2.8055   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -3.1188   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2771

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
15
6
14
12
9
7
13
5
3
2
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.14
11 0.42
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.07
19 -0.15
2 -0.56
20 -0.15
21 0.19
22 0.27
23 0.27
24 0.48
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
5 0.57
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 acceptor
5 2 5 7 8 11 rings
6 10 15 16 19 20 21 rings
6 7 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000AD300000001

> <PUBCHEM_MMFF94_ENERGY>
68.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 16958442622192899283
10764073 3 15119898312508227587
10940486 97 17628637750017724247
11101153 10 18263937682351049420
11640471 11 17826233991264653040
12553582 1 18337657733063530443
12788726 201 18334007281165120362
13134695 92 18193843875787345439
13540713 5 17823970131420334002
13583140 156 17630582567692695978
13590594 115 18337964497334596921
14068700 675 18334009532160038870
14251757 5 18337101277474564421
14347332 77 18411417276912545214
14713325 29 18199754648165832838
14955137 171 18193566781561907595
15219462 58 17836882851705748722
15842332 3 17679006107229472330
16087824 20 18338235948264300989
1813 80 18200883996931661119
18222031 100 18270955873049238959
200 152 18113338634944791782
20600515 1 17845107335619566359
20775438 99 17112394071477149391
21033648 29 9582969982279872806
21120745 212 18409174306992282429
21285901 2 17917164848026774983
21304303 172 18273219699277086217
21426921 1 18339080393755957836
22182313 1 17702075076909002744
22849341 161 18269008646931153675
23402539 116 18334020492589809530
23557571 272 18341894078329165366
23558518 356 18116441331998719418
23598288 3 18194389014058248618
266924 1 17968650510989814850
283562 15 18334574629302046738
4409770 3 18338513020287032117
5486654 2 18195237820493475557
59755656 520 18048879589408839148
6442390 28 17624998040333777977
70251023 43 18410859897288652586
7164475 11 18335985285651149990
77188 2 18268147737552692013

> <PUBCHEM_SHAPE_MULTIPOLES>
470.8
9.84
4.61
1.52
6.52
6.68
0.37
-12.23
-2.7
-7.72
-0.15
0.07
-0.15
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.556

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2763
  -OEChem-09031415243D

 32 33  0     1  0  0  0  0  0999 V2000
    3.4158    2.0529    0.4780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    0.7018   -0.5690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.5979   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    1.0239    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.6768   -0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.7173   -0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2234    0.5153    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -0.5651    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.6858   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.5106    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.1685   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -1.4811    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.1980   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.6269   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    0.3336    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.7362   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.0255    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.1570   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.4408   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.3647    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.1975    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -2.1897    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.7987   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.1479    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.8471   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.4967    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.9349    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    1.9171   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.0865    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.5450    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.2027    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991    0.8916    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
55
56
59
62
35
49
2
68
20
7
40
41
42
10
46
58
67
66
45
29
51
34
4
44
38
53
15
60
32
63
6
12
61
31
22
30
21
54
48
25
50
18
24
43
65
47
3
11
36
57
14
19
17
64
33
26
27
37
16
28
23
9
13
5
8
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.34
18 0.66
19 0.1
2 -0.23
20 0.1
21 0.1
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.36
32 0.5
4 -0.65
5 -0.57
6 -0.07
7 0.45
8 -0.2
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 15 16 17 hydrophobe
3 4 5 18 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000ACB00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6104

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412262848582523240
10366900 7 18259987076177659536
10465860 250 14634587168515298527
10498660 4 16056324903842921497
106641 1 16950853608184880760
11089746 13 18410853291744722756
11132069 177 17240205430109278075
11796584 16 13190339058770806777
12011746 2 18333453149243358828
12236239 1 18272368667827585310
12251169 10 17530969098436742814
124424 183 15213020449216557823
12596602 18 15719113578112971256
12633257 1 18115290294254448368
12670543 26 13686308945660568520
12815109 37 15140678085566273236
13288520 33 10953734500076247038
13533116 47 17894904079828728219
13675066 3 17530683199406418431
14251764 18 13406796614860141669
14252887 29 14996280293686309762
14341114 328 18343303643450919377
14787075 74 18412259570958058489
14911166 2 13254794646662647694
15183329 4 17703806799554717308
15209294 21 18408321064441056900
15375358 24 16950563259742446011
17349148 13 17385445418954622255
17834072 33 18201152238829068815
1813 80 10953737768594267738
18186145 218 17918000438583354366
192875 21 17749394762875591773
19784866 140 12535358874039757542
19862831 5 13470688144296169998
200 152 18186796989943405727
20279233 1 16226051063440806755
20374829 77 10231757777662027908
204376 136 18334296474145125586
20645477 70 16630256814274070374
21033648 29 17968359213359796124
21250096 35 12107783008301573260
212847 35 18408321082275021432
21503847 285 18342176696205188984
21637258 2 11025803140775432769
21652331 79 18411697694894524384
22485316 2 13551193298802040502
22854114 59 17967813838274828038
23402539 116 17561075908717065149
23557571 272 17203613726218122967
23559900 14 17775290426331107222
26918003 58 13190341270742033612
3060560 45 14117794709191498844
351380 180 18412260631788717272
3545911 37 17632298977545292662
4047638 21 18272652342302318010
4325135 7 17846497062998860909
474 4 18341048614032759016
4990 188 11815897864015150660
5104073 3 18260547848397955083
542803 24 17917711292520531967
7495541 125 16988552558913356555
83771 10 8070029956371397330

> <PUBCHEM_SHAPE_MULTIPOLES>
356.56
11.03
1.54
1.18
0.05
0.37
0.14
3.22
0.78
0.55
0.25
-0.15
-0.02
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.686

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2762
  -OEChem-09031415243D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.0338    0.7196    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.6565   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -2.4482   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.6797   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -1.0159    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.4692    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    0.9738    0.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.6741    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.7216   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    0.3513    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.2062    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -1.0028   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5788   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    2.9100    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -1.2632   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.2962    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.5586   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    3.6289   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.7117    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    2.2665    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -2.6495   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    3.2073    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    3.2623    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.5250   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -0.7372    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    3.3949   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    3.3446   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    4.7124   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -0.9452   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.15
12 0.08
13 -0.15
14 0.37
15 0.48
16 0.45
17 0.56
19 0.72
2 -0.36
20 0.15
21 0.15
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.43
7 -0.49
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 16 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
3 4 5 19 anion
5 1 2 10 12 17 rings
6 6 7 8 9 15 16 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000ACA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5944

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267583700571312681
11132069 177 18342736286808259218
11471102 20 18411694430871834103
11680986 33 18193840572424796872
12032990 46 18342461421881156030
12236239 1 17967253070924688610
12553582 1 18410013208499012963
13132413 78 18340770355791575685
13140716 1 18268429221066349555
138480 1 18410574032460044537
13862211 1 18412257324653654995
15196674 1 18412543240736780419
15375462 189 18187363186174697851
15442244 35 18412262869693551265
15536298 74 18200874083835658601
15848700 24 18343863316502295998
1601671 61 18340489958941138529
16945 1 18411702105920447683
17804303 29 18411139155951104609
18785283 64 18117851112232412601
193761 8 17762900261614870834
200 152 17989198262010365559
20645477 70 18192140710927690735
20671657 1 18267590302152629829
20905425 154 18053383202195502318
21029758 11 18341891896232662329
21029758 27 18335147487597053693
21267235 1 18341058466709127211
21421861 104 17682116573699831746
21501502 16 18125158483859097703
221490 88 18192437587293387979
2255824 54 18264490757177234836
2297311 6 18270970038362622958
2334 1 17835520797047778115
23366157 5 17970624323224208356
23402539 116 18342447115218609606
23419403 2 14752435023861783135
23463225 33 18409728460989305298
23557571 272 18127984009466976836
23558518 356 17615678970381193986
23559900 14 18339916138657463385
2748010 2 18340195384435565848
3071541 12 18194404617584673116
3071541 158 18408322206934350613
335352 9 18411981334808630389
34934 24 18339071571766732595
5104073 3 18341613767399336571
7164475 11 18117558423480967190
7364860 26 18197498630457256208
7495541 125 18041287668083340115
81228 2 18194980538655612408
8809292 202 18261677068620816387
90316 7 18190729856783277784
9709674 26 18120653784704541659
9981440 41 17328858210854174337

> <PUBCHEM_SHAPE_MULTIPOLES>
351.7
7.26
2.93
0.76
1.61
2.89
0.06
-3.47
0.03
-1.1
0.43
-0.47
0.11
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.753

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2756
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
    0.7415   -0.8471   -0.0546 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.8242   -0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4189    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.2409   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.1733   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.1848   -0.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.9999    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.4380    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.0055    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.6218    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -1.7246    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.8388    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.0502    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.4451   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.2054   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.9036   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    2.1494   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -2.0651    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.4929    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.0300    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.6263    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.2308    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -2.3386   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    1.6063   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.3703    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.9143    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.9260    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    2.2707    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.7215   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    1.3761   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -0.3106   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -1.8500   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.3994   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2756

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
666
6
171
536
314
97
426
38
416
425
56
149
660
152
173
107
43
675
492
480
539
260
127
180
399
20
193
261
67
650
137
87
623
468
651
143
238
234
587
671
1
8
192
303
636
221
491
154
219
29
207
585
557
2
28
310
14
229
70
211
432
629
151
371
210
308
165
27
206
540
95
3
474
203
430
226
543
135
348
402
32
322
354
23
423
178
138
202
19
681
489
86
243
33
51
46
427
5
431
415
110
360
186
158
37
401
125
615
213
547
544
204
25
100
346
477
280
39
442
52
58
111
483
74
57
227
519
91
106
388
7
493
498
508
646
45
198
11
674
145
104
599
269
181
649
26
312
79
9
129
655
69
41
16
112
613
664
118
304

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.46
10 0.23
11 0.37
12 -0.33
13 0.18
14 0.04
15 0.55
16 0.25
17 0.62
2 0.03
24 0.27
25 0.4
29 0.15
3 -0.82
30 0.4
4 -0.57
5 -0.51
6 -0.7
7 -0.56
8 0.05
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 5 donor
1 7 acceptor
3 2 4 14 cation
4 3 5 6 15 cation
5 2 4 8 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00000AC400000004

> <PUBCHEM_MMFF94_ENERGY>
32.408

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334848382006556777
10670039 82 18187369796625089052
12596602 18 15430042092582005632
12670546 177 17988643025238128119
12916748 109 18334580152418823819
13081056 2 18341894112319508642
14123260 362 17968107399268404090
14251757 17 18272086110841188336
14251764 38 18410580608128925420
14528608 73 18408880754635899303
17834072 32 18264772047813632961
1813 80 13686298001936335883
20300324 65 18412262822717611439
20645477 70 17418104204603520054
21652331 79 18411133666909216313
221357 26 18272088305210545969
235170 7 17703796889962631959
23557571 272 18130793339328175407
26918003 58 11025793210826959558
351380 180 18412824698385928828
351380 3 13398633848513790958
4028521 119 18408039606644157115
5281201 14 18130794438586641030

> <PUBCHEM_SHAPE_MULTIPOLES>
323.82
13.25
2.43
1.01
1.78
1.9
-0.01
0.85
4.69
1.5
-0.46
-0.58
-0.22
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.125

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2749
  -OEChem-09031415243D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.6120    2.3795   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.8780    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.0753   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.3660    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.1784   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1847    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.0949   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.0881    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.4474    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.0456    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -1.2161    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.4773   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.9502    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -0.4606    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.9131   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.4479    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2801   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -1.2612   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -1.2680    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.2694    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.1757   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.3596   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -0.3713    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.1684    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.5432   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.1766    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -2.0714    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.6193   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -3.4374    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -3.4186   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -3.0149   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.6588    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.44
10 -0.03
11 -0.15
12 -0.14
13 0.62
14 -0.14
15 0.14
2 -0.57
27 0.15
28 0.15
3 -0.13
32 0.4
4 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 10 11 12 13 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000ABD00000001

> <PUBCHEM_MMFF94_ENERGY>
27.9484

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18130782373949926568
11132069 177 18411133619469501160
12236239 1 17676487250517434406
124424 183 17775280522246967194
12500047 106 18340482270807201950
12553582 1 18121224448155950067
12932764 1 17603580833439690084
13296908 3 17703793643299859854
13538477 17 18187363216455499332
15219456 202 17703787037729641088
15279307 12 18114741534087249274
15653759 3 18202563990658790922
15669948 3 18334859428329879358
15775835 57 18187647951180694440
16752209 62 18335689568705479291
16945 1 18410856572952043819
18175812 5 17918273168858820892
18522853 266 18409730634338118382
19049666 15 17702675332531618502
19422 9 17967816063384671314
20279233 1 17847059973981247142
20510252 161 18272652312137431081
20524608 308 18343017787776436551
20645476 183 17968100798241403663
20645477 70 17402324271299079231
20715346 28 17703790357570666114
20871998 184 18201155554723377255
20871998 22 17979919642070688883
21452121 199 17763172940551462679
21639500 275 15338540735298106994
22112679 90 18040718073625490844
232386 152 18334573594045785270
23402539 116 18270388408752445253
23419403 2 17543023173045065469
23526113 38 17345200999971083894
23557571 272 18272373109277404480
23559900 14 18271529698392064790
23598291 2 17821737156068063710
23598294 1 18335137604924804811
2748010 2 18196924681324393041
474 4 17024605610171953868
53748568 43 17894352168004469618
5902787 121 18265613371444593642
6049 1 17845941835048517138
6333449 129 18343582923788739487
7364860 26 17838620311425736496
74978 22 18408038537118341436
7615 1 17822286929072233636
77492 1 17676205784135952582
81228 2 18340206388278837467
88987 49 18410011031092986244

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.58
2.07
1.05
3.25
0.25
0
0.8
-0.03
-2.91
0.02
1.19
0.06
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.464

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2733
  -OEChem-09031415243D

 15 16  0     0  0  0  0  0  0999 V2000
    3.7901    0.8156    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.0498    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.3933    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.6046   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.7522   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.1386   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -1.6655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.2311   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.2252    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -1.1590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    2.2180    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.2107   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -2.7334    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.8571    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.78
11 -0.15
12 0.37
13 0.15
14 0.15
15 0.15
2 -0.23
3 -0.57
4 -0.55
5 0.12
6 0.08
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
5 2 4 5 6 10 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AAD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2828

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.413

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260550017435579500
11471102 20 18410569544566847317
12897270 3 18411419505329911700
13380535 76 18409729577570376714
14325111 11 18410856551092163424
15775835 57 18341614827881620372
16945 1 18410575088989720708
193761 8 17834114139450234404
20645477 70 18267860593414219159
20871998 184 18056766652581892534
21040471 1 18338517555355719458
23235685 24 18409724084359699264
23402655 69 18341317904662108949
23463225 33 18334289838984649010
23552423 10 18263365776462088718
2748010 2 18193274079181320068
369184 2 16298380279678902120
5084963 1 18271525295164265448
528886 8 18411132558675668274
53812653 166 18343297102437208736
7364860 26 18270680845039816750

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
4.85
1.49
0.6
0.19
0.37
0
-1.4
0
0.31
0
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.717

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2732
  -OEChem-09031415243D

 33 35  0     1  0  0  0  0  0999 V2000
   -4.7187   -1.0015    0.6077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.6618   -0.2592 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -2.5910   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8709   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    2.4665   -1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.4301   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.7674   -1.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    2.2905    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -1.2617   -0.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0393   -0.3736    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.1824   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    0.5160   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.2649   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.0345   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -0.3512    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -2.3264    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.1068   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.4472    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.5829    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -2.2540    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -1.0374    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4746    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.1521   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.9244   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.0369    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -3.2892    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    2.1309   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -2.8837   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -3.1550    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.6208    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1906    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    3.0659    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.3564    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2732

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
22
17
12
15
3
10
19
13
4
7
21
18
16
9
2
6
11
14
1
20
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.14
11 -0.14
12 0.09
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.01
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 0.18
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.42
33 0.42
4 -0.57
5 -0.65
6 -0.65
7 -0.73
8 -0.98
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 7 9 10 12 13 rings
6 10 12 15 18 19 22 rings
6 11 14 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AAC00000005

> <PUBCHEM_MMFF94_ENERGY>
50.0949

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17982491210446331747
10498660 4 18413111654078850585
10646746 165 18411981351460894096
10764073 3 17550642445787896178
11471102 22 14852150884715462178
11595378 159 17894629266578219769
11640471 11 17531251711505830030
11715629 250 18272089413501947463
11725454 13 17416378031129021314
11759241 127 17630879594112378551
12173636 292 18336827486157267117
12236239 1 17458623475344214958
12553582 1 18046639064417484195
12788726 201 17606414399770309483
12892183 10 17969761108144044264
13134695 92 17557135104556662414
13140716 1 17977387466781235075
13224815 77 18411702063118409281
13533116 47 14923944535959873593
13764800 53 18412544327463707331
13965767 371 17751913627644702757
14081887 123 18341327877233012123
14429115 67 12902419892097897705
14739800 52 17901380423098833584
14787075 74 16016666927856819810
16945 1 18337955713488426119
17349148 13 18114729517137987631
18186145 218 17846508010527892611
18981168 100 18271534117006057545
19862831 5 12823300134220090555
20510252 161 18411421722155639315
20715895 44 17388232573973987117
21427221 339 17531235137459266696
21486144 27 17274550926476507191
21639500 275 15985106370479240626
22149856 69 18263938653440724673
22749437 52 18263636278108620541
23419403 2 17261556628051504170
23557571 272 18342178929044649631
23559900 14 18263927640036892679
238 59 16773786013595790560
25 1 16271371953896451930
341906 21 18334290976882138917
350125 39 18337962177292932723
3524813 1 18060136599785932152
3797600 57 17098368528957596000
469060 322 18262534701039049019
495365 180 17916573246488601783
5281201 14 16917078719581775485
57527585 21 17560508603704774809
6049 1 17988658401173282551
633830 44 16917079828237258347
7097593 13 17532632595073501490
7615 1 17530959228390932647
7808743 9 18195527223641840552
81228 2 18336558200197833787
90316 7 17531231855840716781

> <PUBCHEM_SHAPE_MULTIPOLES>
425.03
8.06
2.51
1.87
3.55
0.03
0.15
3.28
-1.49
1.89
-0.03
-2.49
0.57
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.337

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2727
  -OEChem-09031415243D

 30 30  0     0  0  0  0  0  0999 V2000
    4.2498   -2.8279   -0.1742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    2.0876    0.1512 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    2.6187   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    2.9342    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    0.6013   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    1.3325    0.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    0.1610    0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -0.5466   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.6989    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -2.0454   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.6815   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.0020   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.3339    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -2.6996    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.0939   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -0.7621    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.4760   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.1360   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -0.3500    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -2.5201   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.2330   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.3884    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    0.2749    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.2812   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.8712    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -2.5257    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -3.7810    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -2.3156    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.6417   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -1.0495    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2727

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
18
29
14
9
16
27
21
12
23
25
5
15
32
13
19
33
10
8
22
17
2
31
24
34
20
28
3
11
30
6
7
4
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
11 0.87
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.18
2 1.45
22 0.42
23 0.37
24 0.15
25 0.15
29 0.15
3 -0.65
30 0.15
4 -0.65
5 -0.57
6 -0.79
7 -0.73
8 0.3
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000AA700000001

> <PUBCHEM_MMFF94_ENERGY>
7.2268

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 9007062361692134427
10618630 7 18340769230525610948
10764073 3 12013094089320376644
117890 22 18266741462265142931
12006461 19 18410856568498944443
12138202 97 11387525905215365672
12363563 72 18411984637190302139
12506688 2 18411702110078173961
13965767 371 12535079576316534547
14251705 54 18411702110047045123
14251731 5 18408327687397204595
14251764 38 10302163854055028347
15352361 1 18411136922363051483
15422964 175 18272654497901147319
17134986 127 8214147356255106128
1798214 55 9439405735254084163
18186145 218 11603109297303670976
18915474 69 18114190730491264414
20291156 8 18409449159039524355
20645477 70 18194953261682221359
20871998 22 18412822477898782584
21864079 5 9511463303622454635
568465 68 16987706892985361930
5902787 121 18409446998807793275
81228 2 17769937874609412896

> <PUBCHEM_SHAPE_MULTIPOLES>
328
7.89
3.3
1.27
4.36
0.05
0.05
-8.66
-0.51
-0.2
-0.45
-0.31
0.16
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.296

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2725
  -OEChem-09031415243D

 38 39  0     1  0  0  0  0  0999 V2000
    5.7083    0.2573   -0.1519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9860   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6817    1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4470   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8534    1.3785    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.4734    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.3991   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.9551   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1734   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.5834    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.3543   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    3.3354   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.9849   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.1298   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.5399    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.6392   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.3130   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -2.9249    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -3.4459    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.9200   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.9713    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    2.3662    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.1211    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4851    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.0291   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.7416    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.7187   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.3401   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    4.0165    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    3.7614   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.9699   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.3212   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.6325    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0483   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.6795    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -3.0113   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -3.5136    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -4.4507    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
56
45
53
33
51
24
55
18
49
52
17
44
39
32
43
35
38
50
19
47
40
14
54
48
23
29
25
31
4
41
20
46
34
9
11
42
30
27
21
26
15
1
16
28
22
7
2
36
6
13
10
5
12
8
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.16
19 -0.15
2 -0.81
25 0.15
26 0.15
27 0.15
3 -0.62
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.29
6 0.27
7 -0.14
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 acceptor
6 3 8 11 16 18 19 rings
6 7 9 10 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AA500000003

> <PUBCHEM_MMFF94_ENERGY>
52.7374

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16198443572181928243
11582403 64 16118731010329237192
12138202 97 18272934894972902740
121448 382 18271241621544477485
12346177 29 18341614832493092366
12363563 72 17980481488017379886
12500047 106 18411418380576078656
12532896 13 18339643339192904679
12714826 92 18058188274214429014
12730499 353 17979364054129589105
12788726 201 18117293651125811351
13052359 8 18408885144377175923
13149001 5 18130215043008966433
13681431 1 17403455668430672739
13899415 180 17695605730526880439
14178000 22 18336824174036192868
14178342 30 18334568075614216370
15885798 251 18051419757896324347
15906896 17 18187656811888136891
16752209 62 18336256933631976091
16945 1 18337953492953111911
17357779 13 17844232141875502687
17539 30 18269829977405241231
1813 80 17766296635695362055
20197701 30 18264487278496207965
20361792 2 17838907279655166726
20567600 347 18265337192827099625
20645476 183 18334016060030293465
20681677 76 17774151435685628296
20711985 344 18337386161980113515
21033648 29 18340195277056908216
21524375 3 18266743480667338601
22224240 67 18270692982976085593
23227448 37 18338237175554186084
23402539 116 18342168968989246645
23419403 2 13899335054281639631
23557571 272 18272091651538838604
23558518 356 18043535125727339008
23559900 14 18130794413544766174
23598288 3 17897187877169555307
298252 57 18188776037162795449
3071541 236 18411980252044231489
3759504 43 18261395516223495625
53917941 68 18335968818440562548
559249 180 18338232666397336986
59755656 520 18337947887814997893
633830 44 17628647353348332457
7364860 26 17547286701554809737
7615 1 17968951927879391684
81228 2 18268997655708578723
81539 233 18045217138110385365

> <PUBCHEM_SHAPE_MULTIPOLES>
382.92
7.68
3.6
1.29
9.83
1.51
0
-3.22
1.08
-6.12
0.01
0.19
0.18
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.056

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2724
  -OEChem-09031415243D

 28 28  0     1  0  0  0  0  0999 V2000
    6.1782    1.0943    0.4923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9804   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.7535   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.2251    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    1.7231   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -0.1214    0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.6213   -0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2827   -0.0172   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.3755   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -0.4965   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.7358   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.2420    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    1.2286   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.7493    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    0.4862    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.5632    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.9940    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.8856    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.2424   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6713   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.2649    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.3699   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    1.3316   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -2.2045    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.1900   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.3388    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768   -1.0816    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.3119    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
66
73
22
29
58
80
76
28
78
94
67
30
97
55
15
50
53
103
79
45
90
34
43
4
68
25
88
71
48
63
42
10
83
35
100
72
77
56
86
11
21
14
38
85
2
19
81
60
18
39
92
84
13
33
101
98
9
70
102
65
5
6
91
8
96
37
99
46
17
74
20
49
44
16
32
51
62
7
75
89
47
24
59
3
23
27
61
31
12
57
41
95
93
40
82
54
69
87
26
64
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.78
2 -0.36
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.68
4 -0.43
5 -0.57
6 -0.8
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AA400000001

> <PUBCHEM_MMFF94_ENERGY>
40.3653

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18272934938064915932
10354089 29 18260550035053168592
10688039 33 17385722473978099573
11089746 13 18059567018745987660
11724838 91 18337109068102120863
117890 112 18413108333984656865
12107183 9 17539963975530623473
12236239 1 18413105078626117770
12251169 10 18260266360768379014
12596602 18 18113617863584749809
12714333 28 15769775766974893400
13167372 99 18340488854871105001
13288520 33 10809338936651313863
13533116 47 17060061385296574406
13668630 136 8358260353871585744
13964095 4 10375880662725564275
14251752 14 11167953428700407659
14252887 29 16153705393193140730
14341114 176 18259988149956133754
15048467 5 18343580763678905936
15183329 4 11023837145661118371
15188451 53 16081661088221701779
15242439 84 13542463180793552510
15501527 16 18344145903791153029
17834076 25 17489588965255731872
18222031 100 13551479176495055319
19050596 39 18187925122900776822
19784866 240 10665221528024624912
20281389 69 18341892995934246256
20645477 56 18131912671855534559
20767249 213 18202563994626652121
212847 35 18202842141399211066
221357 26 12319742448957273170
22224240 67 17095520743019473472
23402539 116 18060129951339990709
23402655 69 18341889727759331734
23559900 14 17417820534613476782
26918003 58 17312823792199017360
2767999 5 18060415807368128265
2871803 45 11527952253059366006
29717793 49 8502379948994895706
300161 21 18272644662684385078
33382 64 14274002296523039256
351380 3 11169916095457816641
3545911 37 18341897394085972910
42 15 17530685389950372695
42788 4 18408886226487174057
465052 167 11602833375730321409
5104073 3 18115860966485046234
5374978 207 18333449828822084808
542803 24 17775281668523063868
59682541 35 18340493365557093267
8272917 22 18410012100988787974

> <PUBCHEM_SHAPE_MULTIPOLES>
302.68
14.71
1.39
0.83
10.16
0
-0.01
-5.28
4.21
-0.2
-0.09
-0.15
0.06
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
608

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2720
  -OEChem-09031415243D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.7253    2.3981    0.0362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -1.1742    0.0118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.8233    0.0959 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.9171   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -1.8751    1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -2.1384    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    0.0883    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.8403   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.1643   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.0027   -1.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.1616    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.2288   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.0061    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.7889    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    1.9979   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.3848    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.1136   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.8734    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.0838   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    2.8537   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.7694   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.9478   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.4252   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
11 -0.01
12 0.1
13 -0.01
14 -0.15
15 -0.15
16 0.18
17 0.44
18 0.15
19 0.15
2 1.5
20 0.4
21 0.06
22 0.42
23 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.55
9 -0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 11 12 13 14 15 16 rings
6 2 8 9 11 12 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000AA000000001

> <PUBCHEM_MMFF94_ENERGY>
21.4336

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411136917994101256
10616163 171 18412267267486737831
10967382 1 18410014333764613729
11132069 177 18341045306623059112
11471102 20 18337668719230489004
11578080 2 17096913686649323796
12553582 1 18340485668231685155
12932764 1 17750803138164498340
13140716 1 18266457603080293456
13221675 6 18341333383001303414
13296908 3 18340208479511068678
14144814 61 18411420613463122643
14223421 5 18411983580607124936
15219456 202 18342461387331546204
15442244 35 18265331703347264096
15536298 74 18342741801852176808
16945 1 18266174109479489784
17990270 104 18341615859032506654
18186145 218 17967533462762493215
19107657 46 18338238283396759207
19591789 44 15740523620752961785
200 152 18201711894800952445
20442098 301 18273213079830480918
20510252 161 18271248205703014481
20645477 70 18412259571142850423
21267235 1 18410023125562824554
21501502 16 18410290272581480632
221490 88 18409740568718533426
23184049 29 18264486179137606288
2334 1 18410292497305961689
23388829 49 18341046427525224733
23402539 116 18409441518556130660
23463225 33 18409450280062866384
23557571 272 18271816670425806260
23558518 356 18260555566401963976
23559900 14 18125440809445360254
2748010 2 18410854321993808332
2871803 45 18335980951860076798
3312278 4 18334859475843389163
335352 9 17977667511085423813
34934 24 18411415141870018169
5104073 3 18411417281127885312
58051976 378 18336826493597971196
69090 78 18267583512194443617
7364860 26 18343586261189669352
74978 22 18265052427314791480
7832392 63 18266180530629813568
8809292 202 18187651361421735379
9709674 26 18412267220236874822

> <PUBCHEM_SHAPE_MULTIPOLES>
321
6.47
2.49
0.9
0.43
0.4
0.15
-1.02
0.05
0.36
-0.07
0.18
-0.44
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.415

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2719
  -OEChem-09031415243D

 48 49  0     1  0  0  0  0  0999 V2000
    5.6865    1.6202    1.4891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.1166    0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -1.8990    0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.6111   -2.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.5882   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -1.0080    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.5616   -0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7816    0.0041    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -3.7668    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    1.7991    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    2.0603    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.0680   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -0.4264   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    2.9196   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    1.3723   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.8402   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.4068   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.6173    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.0082   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.0249   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.0133    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    0.8352    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.7804   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -2.1112   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.6068    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -1.8198    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -2.9675   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -0.5438    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.3494    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.9839    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -4.5083    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -4.2531    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -3.5055    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.1950    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.1280    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    2.5538    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    2.8414   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    2.5869   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    3.7965   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.2570    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    0.7465   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    0.7651    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    2.1285   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.2833   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -1.2511    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.1916   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    1.6716   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.1462    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2719

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
120
121
189
185
119
279
323
41
293
125
89
308
319
292
260
159
136
104
24
33
263
287
58
139
207
283
231
85
142
138
197
324
148
137
66
291
238
211
17
101
193
169
91
165
64
164
257
56
268
270
32
6
67
224
49
190
191
255
178
133
202
97
10
205
35
29
52
251
176
130
15
183
147
212
18
40
60
182
254
84
47
37
78
160
113
141
75
140
4
156
110
135
196
108
83
188
19
13
155
296
318
235
96
88
241
266
290
1
62
61
55
310
262
282
8
74
201
77
162
168
179
295
90
322
150
210
23
246
229
184
256
217
9
274
152
27
303
271
82
236
247
240
225
34
20
284
175
127
281
320
158
14
123
93
316
272
239
126
131
118
69
81
307
109
220
163
321
44
216
223
194
213
26
203
98
234
132
145
228
171
105
73
289
232
301
3
161
300
57
253
209
124
252
258
11
134
31
195
312
153
244
298
43
38
100
242
177
313
286
39
87
94
54
122
86
180
71
103
200
299
114
305
297
70
53
215
50
277
186
259
48
111
302
128
173
280
28
306
314
264
157
230
92
181
199
95
218
12
167
227
72
63
79
143
7
76
198
304
170
214
149
237
245
68
102
276
5
204
59
144
187
317
309
315
269
51
267
222
112
233
219
65
249
146
46
16
106
261
115
250
22
248
151
172
273
174
80
99
208
243
206
21
45
192
25
221
275
30
166
117
226
107
294
285
116
42
278
129
154
36
265
288
311

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.27
12 0.1
16 -0.15
17 0.31
18 -0.15
19 0.16
2 -0.81
20 -0.15
21 -0.15
22 0.18
3 -0.87
30 0.4
4 -0.62
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
7 0.37
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
1 3 donor
1 4 acceptor
6 13 17 18 20 21 22 rings
6 4 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00000A9F00000002

> <PUBCHEM_MMFF94_ENERGY>
60.0605

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340218410008213429
11370993 70 18263078817170811233
11640471 11 17750532804274918423
11725454 13 17704064110238610494
11796584 16 10810990399222569928
12596602 18 17530970236629664784
12633257 1 18408597076262078232
12788726 201 17681010783204928331
12969540 114 15840993394580509200
13009979 54 17751644492573211762
13103583 49 16226049993751162353
13402501 40 18131346427472917201
13583140 156 17773875471173258554
13965767 371 17968653804986663325
14178342 30 18188776183587861242
14251764 30 10159398986437888341
14739800 52 17903923601962430116
14957384 54 18335702775307693960
15209294 21 18261385693955036714
15527383 91 15646774479027721868
20511986 3 17531237404986130333
20715895 44 17315630696063675125
20739085 24 16660649570465340326
21304303 282 18269255994034985767
21427221 339 17821452369618904238
22749437 52 18044103358627729861
23557571 272 18128837389208982311
23559900 14 18267322957391242847
238 59 15985102994413276482
2838139 119 17632003204701841408
341906 21 18410862078783651741
3797600 57 16738946974115389955
427121 178 18270685255369466397
484985 159 13841362032423437944
7064713 232 18261395499054598253
9981440 41 18261959553315463387

> <PUBCHEM_SHAPE_MULTIPOLES>
439.68
10.27
3.1
1.88
0.43
1.47
-1.01
-8.29
3.88
3.31
0.55
-1.82
0.04
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.579

> <PUBCHEM_SHAPE_VOLUME>
255.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2717
  -OEChem-09031415243D

 29 30  0     1  0  0  0  0  0999 V2000
    5.0821   -0.5194    0.6697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.7255    0.0783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.7217   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.0749    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -2.4030    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.9384   -0.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.2903   -0.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077    1.0981    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.2707    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.0877   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.3038    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -1.8773   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.8972   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -0.9089    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    0.7096   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.0963    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.2872    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.5978   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.0644    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.8091    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -0.5763    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -0.2787    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -2.2408   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -1.3606   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -2.7340   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    1.6773   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.5500    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.3475   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.8755    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.14
11 0.57
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 1.09
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.65
5 -0.57
6 -0.66
7 0.55
8 0.11
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 10 13 14 15 16 17 rings
6 2 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000A9D00000002

> <PUBCHEM_MMFF94_ENERGY>
40.3288

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342749502301095433
11578080 2 18119787326286694269
12251169 10 18260834743755241760
12382932 28 18272099283252293699
12500047 106 18190732034284353672
13024252 1 17313384500627727441
13296909 8 18342727512527547096
13538477 17 18408610248873618396
13583140 156 17058617761326821378
13764800 53 17775010041880190800
14817 1 10670018997967860149
15076042 46 18196379125766792649
15309172 13 17846224302109938329
15375462 189 18263659513607054331
15375462 478 18409732876136700782
15852999 172 17980759342378448941
15906896 17 18339069377207015909
16945 1 18262530190774917277
19422 9 18335711584496660150
19868273 325 18341895229142887277
200 152 18041272261624289802
20871998 184 18272938215103935495
22112679 90 18199476639027153181
22445834 79 18114185181350930258
23402539 116 17703495667201177871
23419403 2 15836714108094036167
23557571 272 17561082548995025744
23598288 3 18411417302291270630
2748010 2 17761512291462178381
7097593 13 18189054188261924274
81228 2 17703214247732273735
90316 7 18410302405985664601

> <PUBCHEM_SHAPE_MULTIPOLES>
332.98
6.42
2.27
1.35
7.53
0.39
-0.22
-1.27
1.92
-2.21
-0.29
-0.46
-0.2
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.513

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2708
  -OEChem-09031415243D

 38 38  0     0  0  0  0  0  0999 V2000
    4.4010   -3.5942   -0.6984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    3.7283   -0.9656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -0.8883   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.9388   -1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0312   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0007    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.0909    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.0585    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.3765    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.1258   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2250   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.1196    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.1481    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.0899    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.1778    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -0.4787   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.1624    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.2518   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -0.0371   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    0.5338    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -1.1078    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    1.4196    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.3699    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.5500   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.8135   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.6423    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.9592   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.0412    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -2.0487   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.9666    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.0785    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4307   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5199    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.5159    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -1.7471    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5588   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.8497   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.6146   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2708

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
97
73
70
98
3
83
121
102
123
146
65
127
116
159
95
125
122
149
157
68
124
135
66
52
88
9
94
99
39
21
136
115
16
140
56
47
154
38
112
45
59
151
156
33
129
117
101
29
134
93
32
148
64
133
77
72
24
10
36
128
55
13
27
110
14
119
12
17
96
150
67
113
26
111
153
82
103
6
132
89
53
141
71
5
80
51
143
2
20
114
60
118
18
147
120
23
137
78
31
1
81
30
108
126
104
43
158
69
85
63
40
142
79
49
58
61
152
34
76
90
44
15
131
86
28
22
48
92
57
25
54
139
74
11
19
42
109
105
87
130
100
35
138
50
145
155
46
144
62
91
84
41
107
7
4
75
106
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.37
11 0.37
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.06
17 0.29
18 0.29
19 0.66
2 -0.29
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
38 0.5
4 -0.57
5 -0.84
6 0.1
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 19 anion
6 6 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000A9400000008

> <PUBCHEM_MMFF94_ENERGY>
47.9033

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17916595223984033363
10382601 240 8646762292552923586
11796584 16 15697997466392082341
12403259 415 17531541935562985987
12616971 3 18059305262064217299
13760787 5 18342750597807932555
14251764 38 18114176428081883549
14508225 48 18192158096907715364
14576447 43 17561078154905858875
15209294 21 14851873820427708137
15342816 4 16988563523843362144
15806764 133 16951715573529308429
15842332 3 17702408194076575800
17349148 13 17917154892355866114
17539 30 17543076684917955030
18186145 218 17531543021820479441
18222031 100 18197782103337765842
193927 3 14836132112705981541
200 152 18200596886778464651
20621476 91 13757198854171220255
20645477 56 17531824565843759921
20645477 70 18335715931040708274
212916 134 15430309282771907081
21304303 282 17480003634219296124
21475661 188 16806724173534219213
23402539 116 17916586406141926235
23557571 272 17023763332234443225
23559900 14 18335993012598041626
25147074 1 17916324769756143896
2838139 119 17896027896703299501
3004659 81 18060419084127495071
3009799 131 18189331286677730666
312425 83 18334845126621547309
341906 21 15647333073958288021
495365 180 17313098657537545034
57096353 35 17845948414759358857
59682541 52 18342160177723818589
633830 44 18335714810122419689
7364860 26 18267327416569284120
7471813 234 18200314312595938352
76465 3 17702941427003887906

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
11.23
3.25
1.71
10.44
0.42
0.11
-0.36
6.87
-8.38
1.36
2.31
0.15
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.049

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2678
  -OEChem-09031415243D

 52 54  0     1  0  0  0  0  0999 V2000
   -6.1023    3.8582    0.7111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.5466    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535   -0.6711   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    1.0655    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.0114   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.7615   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.3632   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.9592   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    1.7092    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.6137   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3409   -0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3732    1.0908    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.7240   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.7336   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    0.1806   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    0.5994    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.7824   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -2.4274   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.2617    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    1.5751    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    2.7583   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -3.7043   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -3.5386    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    2.6546    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -4.2598    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.2839   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.1362    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.1006    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.5154   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.9951   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.9445   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.7248   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.7150    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.7641    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.3445   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.3571   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.1283   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.0262    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.8682   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    0.2775   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.2075    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.8689   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -2.0026   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.7181    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.4845    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    3.5921   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -4.2656   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -3.9690    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -5.2534    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076   -0.1833   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503   -1.3242   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.4190    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 52  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2678

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
50
63
40
14
51
8
62
64
57
55
47
5
31
20
59
25
15
41
60
36
39
54
38
22
26
56
37
43
53
61
46
28
11
52
29
45
34
13
30
19
49
58
35
6
23
48
4
7
32
18
3
24
10
27
42
12
2
44
16
33
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.27
11 0.56
12 0.27
13 -0.14
14 -0.14
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 0.34
27 0.66
3 -0.65
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
52 0.5
6 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
3 3 4 27 anion
6 13 16 17 20 21 24 rings
6 14 18 19 22 23 25 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000A7600000001

> <PUBCHEM_MMFF94_ENERGY>
74.3782

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266179616239986740
10165383 225 18339361856312750249
10291535 26 17632866304244572785
10319926 262 18341319085635554264
10411042 1 18050004695390784087
10816530 145 18413112748932222824
11135926 11 18115014222531608134
11315181 36 18336261353353595334
11545043 162 18201716310391251850
12293681 160 17631167481850536657
12616971 3 17240771696462942804
12643181 29 18412542086123930670
12788726 201 18338784724487957499
13004483 165 18051975024622634339
13540713 5 17897181314338793060
14150023 24 18116711820854878873
14790565 3 17834397821823883389
14844126 61 18341051938406557059
14866123 147 18336831983004278867
15021287 119 17022627485473760164
15183329 4 17095515228598235978
15230672 131 18262235496496167666
15439362 3 18055075350516426407
15778101 99 18412262822538406316
15927050 60 18338517426787080999
17093844 174 18272929440839106176
17844677 252 18269278031516728028
21033648 29 18265064530912855877
21120745 212 17903943371865270117
21130935 74 18411695514084937722
21236236 1 18410574028233298334
21756936 100 18341892961938433189
220451 1 17822006498521584146
23081809 10 17967817193662378652
23522609 53 17823440300155041132
23559900 14 17973153225695380743
3610482 184 17750537185637329196
4073 2 18410575102818933266
4616759 239 18202556272924223536
484985 159 17023471974818060411
5104073 3 18339637958179502368
5364581 5 18196648712823408160
559249 180 18410854365254509790
57527306 92 16558479587417460569
58083652 198 15554440805002122090
58260988 114 16516546519946049059
59755656 520 18410852127993436077
6009941 240 18343865503068034416
6669772 16 18196939877166938103
6698420 124 17986126123158308177
7226269 152 18201436930953101288
77188 2 17690564504742853407
81228 2 18264490775353999655

> <PUBCHEM_SHAPE_MULTIPOLES>
529.95
19.01
4.68
1.06
61.44
3.57
-0.07
-9.02
-3.03
-12.38
-0.68
-0.96
0.16
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1109.212

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2583
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
    0.3829   -1.6475   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.0787   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    2.6837   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.2182    0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.7580    0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.6644    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -0.2185   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -1.7370   -0.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2588    2.0624    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.0614    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.3423    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.4144   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -2.2681   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    0.5325   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.4778   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.2921    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.8960   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    1.8106   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -2.3983    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -1.2243    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.2730    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.2368   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.0286   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.0630    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.2404   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.7803    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    3.1452    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5775    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    2.0226   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.4419    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.0994    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    2.2808   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.4135    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    1.9312    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.0938    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -3.3474   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.6619   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.1045   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.5104   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.4161   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.7351    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -3.2534    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.1412    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -2.9997    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.7943   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 45  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2583

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
49
25
43
60
38
67
39
50
17
37
21
53
35
10
66
59
4
48
61
47
11
34
9
55
65
13
41
56
31
20
12
62
33
45
18
58
26
63
51
44
5
8
46
30
27
3
54
57
16
2
32
42
29
52
40
19
28
36
14
15
22
6
24
7
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
12 -0.14
13 0.28
14 0.14
15 0.08
16 0.12
17 0.06
18 0.57
19 -0.15
2 -0.68
20 -0.15
21 -0.15
24 0.36
3 -0.57
4 -0.9
41 0.37
42 0.15
43 0.15
44 0.15
45 0.4
5 -0.55
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
4 6 9 10 11 hydrophobe
6 12 15 16 19 20 21 rings
6 5 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000A1700000001

> <PUBCHEM_MMFF94_ENERGY>
53.2615

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17769680885583303698
1100329 8 16391551439107181516
11221954 11 18411129238650143536
11640471 11 16128376008206278860
12363563 72 11748029409801269704
12633257 1 17896296074734899288
12769317 202 17467058658186143493
13134695 92 17845098355444142462
13402501 40 18410571752106470268
13726171 33 18116736169035958692
14081887 123 18115312296892169563
14178342 30 17821733865807051755
14468879 13 18339350963568208529
15295992 7 18336545993309902331
15475509 84 15739383779694071793
15806764 133 18197806339030823094
17093844 170 18337665296622212480
173720 79 16153697705755588391
18219364 16 18201442544543214306
18981168 100 18272087218742030418
19049666 15 18336832996009645622
19930381 70 17916579976876421809
20681677 76 18411702075681947695
21475661 188 18192702354736761821
21524375 3 17826796928428260999
23175994 123 17984722025430162950
23503958 25 18263659483653117670
23557571 272 18115877462927318219
23559900 14 18041854908271584662
238 59 17846487136918171232
27216 239 18265043820105326521
3187 122 17897443024244732737
3524813 1 18410302410232782242
49207404 50 18410580625170903761
495365 180 18200865188974082773
6049 1 18338818761222582710
7097593 13 17531786014306949456
7808743 9 17895773845287186316
81228 2 17822299023843057383
84936 182 17395570593996626781
90316 7 16732973241436712541
9862522 239 18126550452826829152

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
7.84
3.51
1.7
2.39
0.2
0.29
5
1.18
-0.34
-0.16
0.59
-0.28
3.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.608

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2576
  -OEChem-09031415243D

 42 41  0     1  0  0  0  0  0999 V2000
    0.7138   -0.3398    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    1.4456    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.0155    1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.6525   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1975   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    3.6255    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.9350    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5139   -2.1605   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.6056    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.2875   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.2006    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -3.4877    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -4.6246   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0362    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5421   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.5777   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.0514    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -0.0053   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.9396   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -2.2964   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.2713    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.4419    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5039   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.0549   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.3169    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.0043    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -1.4838    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -3.4114    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.7474    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -4.4280   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -4.7601   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -5.5630   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.0797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1672   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    2.5663   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    2.4358    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.3224    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.4222   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.0931   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2218   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    3.5137    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    4.5436    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2576

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
128
96
62
25
136
48
98
120
23
73
87
125
135
37
63
132
88
69
140
80
15
57
147
68
131
81
55
47
139
127
58
78
129
121
108
93
149
138
53
65
153
7
74
66
94
26
49
24
45
144
117
64
51
95
151
99
75
148
2
59
10
143
8
146
92
89
52
32
14
97
6
41
111
36
102
107
109
39
130
12
141
126
83
9
145
113
72
76
119
152
67
137
116
13
21
133
90
124
16
122
50
85
40
54
142
118
18
114
56
34
44
150
71
19
33
101
70
82
30
105
43
46
77
31
100
134
11
104
123
5
86
110
103
115
29
112
28
3
84
27
106
61
42
20
38
91
22
35
17
60
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
14 0.78
15 0.3
16 0.78
2 -0.43
3 -0.57
34 0.37
4 -0.57
41 0.37
42 0.37
5 -0.73
6 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 15 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000A1000000001

> <PUBCHEM_MMFF94_ENERGY>
27.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18337118981224172130
10803635 8 18340500980486876414
11045515 52 17758386757782470575
12173636 292 18410852148750646413
12500047 106 18412262818433382190
12788726 201 18190445229226959115
14251751 93 18409168839978897414
14508225 48 17838325638294256407
15534591 1 18040436568372921696
1741750 31 18336542716339591312
18186145 218 18130801096276456322
18785283 64 17905333918528679403
20600515 1 17840330013911320199
20645477 56 18412271648580103136
21524375 3 18046046191236351641
22182937 141 18336553732925879041
23419403 2 17268956448464036479
23557571 272 18052802926122183656
23559900 14 18130791132268944626
23598291 2 17895461545378054586
3057174 1 18124019153267988823
458136 41 18053106112454156513
531348 171 18336274492223121126
57210444 14 18269563732192807342
6049 1 17916862572881697400
7615 1 17677868250217742202
81228 2 17983561185985479171

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
7.97
4.73
1.27
14.35
1.24
-0.13
-3.26
1.58
-7.09
1.77
-0.1
0.03
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.351

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2574
  -OEChem-09031415243D

 27 27  0     0  0  0  0  0  0999 V2000
    2.1861   -1.4856   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.7556    0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.7477   -1.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    1.1995    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    1.8281    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.5191   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -1.8320    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.3104   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.5476    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -0.6763    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.6488   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.0397    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    1.6469   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -1.3652   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -2.3814   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -2.0127    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.7417    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.0355    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    1.4357    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.4915    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    0.7050   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2436   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.8671   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.6503    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    2.6008   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    2.6665   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.9097   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
162
75
77
60
21
157
36
57
88
45
148
99
8
9
100
12
152
30
151
59
132
102
69
83
74
149
37
107
156
4
79
131
52
150
35
7
31
153
26
24
43
155
49
73
105
80
27
129
119
130
19
42
112
61
159
140
68
144
108
2
5
71
166
70
97
103
154
14
106
53
163
48
22
87
38
160
91
13
127
118
138
167
3
158
54
139
120
133
15
63
47
90
32
46
44
98
20
62
92
123
6
40
135
78
17
125
101
115
137
41
55
51
164
113
128
58
110
161
146
145
39
76
34
93
147
165
104
121
50
143
117
64
95
109
89
29
81
25
124
94
122
111
65
66
56
114
136
134
84
18
16
67
33
82
85
11
116
10
126
142
28
141
72
96
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
11 0.27
12 0.08
13 0.04
18 0.37
2 -0.73
23 0.27
24 0.15
25 0.15
26 0.36
27 0.36
3 0.03
4 -0.57
5 -0.99
6 0.18
7 0.3
8 -0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 5 cation
1 5 donor
3 3 4 13 cation
5 3 4 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00000A0E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.252

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9727643808213660336
11127187 94 13039182606989308709
11137873 295 11024105460588846157
11715629 250 18408887330135682694
11769659 78 9151175354917895458
12006461 19 8935005871481335356
122479 349 18334580161235267306
13618510 140 18411415072987264465
14123255 352 18335414703704523316
14123255 52 18336261262705679221
14123260 362 18340215175592189776
14251710 61 10159690317783833109
15775835 57 18410292488900390089
1741750 31 18413106182211309914
177051 138 8934994867479626456
17834072 32 18408601478566724412
18186145 218 18270687463156905110
20281407 28 9655585119006518690
20281475 54 9439412354114815106
20645477 56 18341055228298147626
20645477 70 17346335799408925254
20653085 51 18341618070671989531
20828058 19 8574706897385081715
22485316 2 10519994755320891842
23402539 116 18119802770841351631
23403322 49 10159702386663053169
23500284 214 18335144210642261818
23557571 272 18129953406306406038
25 1 18272373053289920266
27216 239 18187366553777178257
305870 269 18041269985476363018

> <PUBCHEM_SHAPE_MULTIPOLES>
241.74
7.76
1.92
0.92
5.73
0.05
0.02
-5.4
-0.19
0.06
0.1
-0.35
0.04
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.274

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2564
  -OEChem-09031415243D

 39 40  0     1  0  0  0  0  0999 V2000
   -5.8219    1.6299   -0.3909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.0270    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.4385   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5946   -1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.0809    0.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1254    0.6881    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.7375   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.4725    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.3350    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.1294    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.1637   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -2.2300    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.3780    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    2.4408   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.4891    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.5236   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    1.1864   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -3.5197    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.8583   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -3.8479   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.1691    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.6515    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.2828   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.7501   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    2.7338   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.4145    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.4266   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.9646    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.4671    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.2535    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    1.3249    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    2.1873   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    3.4453   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    2.4704   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.2192    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    2.0642   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -4.2675    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -3.0631   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -4.8467   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2564

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
40
16
32
13
38
39
18
34
29
17
8
22
12
36
15
7
23
35
26
20
5
30
2
25
14
10
28
33
11
6
19
4
37
41
31
3
9
42
21
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.27
14 0.27
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.16
2 -0.56
20 -0.15
26 0.15
27 0.15
28 0.15
3 -0.81
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
5 0.57
6 0.28
7 0.27
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 acceptor
6 4 9 12 18 19 20 rings
6 8 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000A0400000001

> <PUBCHEM_MMFF94_ENERGY>
55.8188

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16156770728452939794
107951 10 18115323283998884454
10906281 52 17967829223449790149
11578080 2 15939211431985549126
12592029 89 18335981978373091642
12707595 3 17832153723345924595
12730499 353 18337963303122561881
12788726 201 17906443686665263914
13004483 165 17332522879183575950
13149001 5 17701536444633533184
13257819 101 17458610212590798197
133893 2 18123486981081534130
13681431 1 17837772231583729330
15502722 9 18338798884298150461
16752209 62 18124863805926390802
167882 2 18337957792547821086
17539 30 17766836504636810302
17980427 23 17095811026673415125
1813 80 17269198254680293799
18785283 64 18262233301318992570
18915476 22 18339091376098201131
20197701 30 18413106190690273202
204376 136 18410857680700314824
20554085 129 18058430097715752544
20600515 1 7853576845995057344
20645477 70 18266735776128921383
21033648 29 18340198708635583440
21054139 6 18199453519872326879
21120745 212 17181955756696381540
21524375 3 18338517542254455496
22224240 67 18269004235930772921
23419403 2 17551848806889557094
23557571 272 16806455691286720461
23558518 356 17835786870182497248
23559900 14 17973158431459793155
23598288 3 17536331558569088220
23728640 28 18194402419162570770
298252 57 18336263530785983224
3004659 81 13254808927783010380
3411729 13 18263079929414412249
3729539 64 18124339141902264414
3759504 43 18335985388624571056
53917941 68 18198328749141183188
559249 180 18338797918679549546
6025842 7 18340480050899719975
6138700 20 18194691367715043062
633830 44 17988100897333649884
6669772 16 18343027675192241662
7364860 26 18267304222886269987
77188 2 17543063481476921706
81228 2 17619334850548048018
81539 233 18409167675472619271
9841814 1 17829047611339206371
9862522 239 18334849571532740512

> <PUBCHEM_SHAPE_MULTIPOLES>
397.63
9.52
4.03
1.28
1.12
5
0.01
-12.37
-0.22
-3.74
-0.99
-0.02
0.35
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.55

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2562
  -OEChem-09031415243D

 55 56  0     0  0  0  0  0  0999 V2000
    1.2173   -1.4161    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.8040    1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.3574    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -0.0619   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.0672   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.4899   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.0991    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.3924   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.0112   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.1783    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.1965    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    1.4509   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.0481    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.5917   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    3.1887    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.4658    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.4605    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -2.5841    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.0666    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.4035   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.2400   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -1.1234    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    2.3611   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030   -1.1783   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -1.0116   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.3870   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.0670   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.0510    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.4454   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -1.2719   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -0.6755   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.8802    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7896   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.8565    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.8013   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    3.8633    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -3.4099    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.2150    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.3474    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.7840   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -3.4019    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.1558    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.6875   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.6135   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -2.2292    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199    1.2728   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.4474    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -1.0157    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -2.1103    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    3.2738   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    2.1297   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.6066   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995   -2.1097   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -1.1632   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -0.3625   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2562

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
93
81
30
32
69
71
85
3
37
51
54
50
60
31
58
57
25
59
62
83
65
27
53
64
7
13
43
94
80
90
63
10
35
55
44
41
52
42
15
92
87
56
86
14
8
78
36
67
68
76
5
48
34
91
38
73
2
77
49
72
45
21
24
6
47
70
9
75
89
23
26
11
12
18
84
17
4
66
39
20
61
40
22
16
88
74
82
79
28
46
29
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 -0.15
18 0.28
19 0.27
2 -0.57
20 0.28
21 0.27
22 0.27
3 -0.56
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.81
5 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
5 5 6 7 8 9 rings
6 10 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000A0200000001

> <PUBCHEM_MMFF94_ENERGY>
54.6294

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967255304159820827
10764073 3 18194938925366607560
11646440 116 18341623611094970531
12166972 35 17917716816154462707
12778500 126 13479675509439534607
12788726 201 18266747883388495248
13402501 40 18408040702124750149
13533116 47 18199750405197430945
15210252 30 17822583788885997860
15238133 3 18040433287561479746
15274700 256 18411417286261511378
15420108 30 17555153007709772800
1601671 61 18337391543558285011
16067690 210 14490741296922901981
18608769 82 18044667631373121219
21279426 13 18338235942644585285
21285901 2 17987252049104142590
221357 26 18411700989392390183
22289505 5 18410576145747185886
22393880 68 18410853231652305325
3014063 31 18338515235867937225
340366 18 17989210390370626399
508706 21 18186514411302557277
513532 50 18273208703723374402
53794403 172 18046348801821368821

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
13.64
3.69
1.22
22.99
2.53
0.18
-3.78
3.09
-0.51
-0.87
-1.35
-0.06
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.942

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2554
  -OEChem-09031415243D

 30 32  0     0  0  0  0  0  0999 V2000
    1.0649    2.9296   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.8924   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    2.8293   -0.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.1984    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.1925    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.0876   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.0920   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.8018   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.8031   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.8267    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.8106    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.6980   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -1.7062   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    2.2626   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.2018    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    0.1821    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.0609    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.0763    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.4020   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -2.4043   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    1.8059    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.7811    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -2.6824   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -2.6897   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    0.7029    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    0.6743    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -1.5494    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -1.5689    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    3.8055   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.2987   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.8
30 0.37
4 0.12
5 0.12
6 0.03
7 0.03
8 -0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
6 4 6 10 12 15 17 rings
6 5 7 11 13 16 18 rings
7 2 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009FA00000001

> <PUBCHEM_MMFF94_ENERGY>
96.3002

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18409450288900428674
11132069 177 18201433658071574178
11578080 2 16443334399432483244
12035758 1 18191305979676033833
12251169 10 18201718457352998042
12382932 28 18131071515216335867
12403814 3 18340471327478334930
12553582 1 18334583455264440010
12644460 14 18046375142739282977
12696612 119 18340495555088398415
12716301 132 17976529516835310858
13140716 1 18198623237647293858
13172582 1 18341896298584527703
14178342 30 18271823289165783299
14817 1 12417244829310282045
15852999 172 17543054689599355876
15881359 60 18199447914386091167
16945 1 18337390547136408999
17804303 29 18059588935763723566
19930374 2 18268142063663107743
20361792 2 17968095339058304675
20559304 39 18196384816841091969
20871998 184 18339635629716227820
21421861 104 17687207669615332115
22149856 69 17199990785173847683
22959321 45 18341894125637063530
23184049 59 18272088296741956667
2334 1 18342737437790994294
23388829 49 17984127438341021871
23419403 2 15834168738216889839
23463225 33 18412547651536402555
2748010 2 18126287432691521974
5845 1 8640062714569841637
6786 2 15657726418252651894
6992083 37 18271236235328349871
81228 2 17973740085932445737
90316 7 18262237703248923545

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
5.41
2.71
1.3
0.13
1.58
0.01
-1.83
3.06
-0.03
-1.33
-0.05
0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.5

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2551
  -OEChem-09031415243D

 25 24  0     0  0  0  0  0  0999 V2000
    1.4930   -0.6497    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.2927   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -0.0102   -0.0025 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.7690   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -0.8284    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.8630   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.9475   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.8721    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.1088    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.0682   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.4569    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.4907   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    0.2445   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    1.2710   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6973   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.5686    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -0.3473   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.5691   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.2535    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.6863    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.3043    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    0.7390   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.7412    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -1.7776   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -0.4049   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
2551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
5
7
10
8
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.78
2 -0.57
24 0.37
25 0.37
3 -1.01
4 -0.8
5 0.5
6 0.5
7 0.5
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009F700000001

> <PUBCHEM_MMFF94_ENERGY>
28.2438

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16515692164423793149
11062470 55 8502658103529499395
12162725 195 18202005429945635832
12932764 1 18040434369481547666
14325111 11 18410856572651363466
14390081 3 17967807241178759093
15310529 11 17060345093492287191
190213 19 18131912650280464618
21028194 46 18334858324634093030
3248919 1 18060417997637730478
369184 2 18187081754463891419
5084963 1 18334857242386542049

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.19
1.14
0.92
3.49
0.1
-0.01
-0.54
-0.02
-0.14
0
-0.77
0.3
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.275

> <PUBCHEM_SHAPE_VOLUME>
119.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2520
  -OEChem-09031415243D

 71 72  0     1  0  0  0  0  0999 V2000
   -3.5831    3.3232   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    4.1126   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -0.5555   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    2.0788    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -3.2136   -0.7030 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5814   -1.6169   -1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -1.1420    0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8232   -1.3518    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -2.1978    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.9031   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2851    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.0096   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -2.7824    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.3714    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.3997   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.1756   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.6812    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -2.1768   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    2.4625   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -4.5408   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.9680    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.9898    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    2.8587   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.9084    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.2297    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.4136    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.2292   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    2.8400   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    1.4140    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.0928    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.4379    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.9291   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    3.4033    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.1655    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -2.2571    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -3.1956   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.9410   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.8158   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.7914   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -3.9270   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -3.5097    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -2.8602    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.0801    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -0.5131    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.5217    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.6708    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8509   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.0030    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -1.2068   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -2.3997   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -5.3196   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -4.7284   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -4.6794   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.7331    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -2.9186    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.2059    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -2.2734   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.6750    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    3.6553   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.6013   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    2.0049   -2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.4177    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    4.4090    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    3.8130    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    5.4709    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -2.5575    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -2.2817   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -2.0063   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    4.0571    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    3.4857    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.7610   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  2  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2520

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
162
264
224
38
217
177
134
4
97
46
227
271
236
44
102
182
218
232
215
39
178
132
246
152
113
77
87
110
86
267
158
252
268
131
221
261
3
24
200
58
173
66
247
55
99
269
76
15
48
184
21
233
194
36
172
42
226
32
237
84
213
270
259
51
29
230
155
239
95
52
149
88
199
204
65
238
198
240
169
93
181
101
82
135
127
120
207
37
19
196
214
14
90
81
262
79
188
179
1
166
225
254
27
255
192
165
142
31
40
111
234
141
96
85
112
211
133
143
167
203
263
206
248
47
197
75
138
119
258
180
260
201
249
25
168
174
159
241
244
115
98
265
273
123
229
45
190
220
68
34
195
7
183
118
41
209
108
171
125
50
243
256
67
17
202
128
121
137
126
23
57
9
150
205
74
71
208
216
228
73
151
28
187
105
191
163
175
157
106
130
54
257
189
251
92
104
266
219
78
94
83
43
242
20
103
122
33
147
210
231
91
61
272
107
22
89
114
60
6
253
63
245
170
193
117
176
80
26
116
5
250
62
235
56
16
11
160
223
18
136
212
139
100
109
156
185
30
53
154
64
148
12
69
186
35
49
161
70
146
222
13
140
59
164
10
145
153
144
8
72
124
129

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 -0.14
12 0.27
15 0.36
16 -0.15
17 -0.15
18 0.27
19 0.08
2 -0.36
20 0.27
21 -0.15
22 0.14
23 0.08
24 -0.14
25 -0.15
26 -0.15
27 0.08
28 0.28
29 -0.15
3 -0.36
30 0.08
31 0.28
32 0.28
33 0.28
4 -0.36
47 0.15
48 0.15
5 -0.81
56 0.15
57 0.15
58 0.15
6 -0.56
62 0.15
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
3 8 13 14 hydrophobe
4 7 8 9 10 hydrophobe
6 11 16 17 19 21 23 rings
6 24 25 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000009D800000002

> <PUBCHEM_MMFF94_ENERGY>
125.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17763447432211823082
10670039 82 18409741655635260902
10675989 125 16824455593886705492
13627167 48 18340216284226541788
14840074 17 18340492282370590347
14950920 106 17676756609602959194
15001296 14 18192427696231572952
15183329 4 18131357432054783518
15575132 122 18409164424198135862
17899979 19 18265613363440202173
19611394 137 18117287067289970747
21315764 268 18412824716219867366
21796203 349 17977139990322664864
22393880 68 18335417925130254176
22956985 138 17322413935134746243
23559900 14 18124867959038323218
3380486 145 18340497673482909675
463206 1 17906454681565458720
469060 322 18343300401178339819
50677037 204 18054783151280969872

> <PUBCHEM_SHAPE_MULTIPOLES>
645.69
14.88
5.75
1.73
21.09
2.57
0.29
1.07
0.68
-1.21
-1.57
-3.35
-0.39
3.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.622

> <PUBCHEM_SHAPE_VOLUME>
372.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2480
  -OEChem-09031415243D

 52 52  0     0  0  0  0  0  0999 V2000
   -0.3102    1.3080   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.4297    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -0.3634   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702   -1.2439    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.3201   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.8132   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.0171   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.0032    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -2.5224   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.4865   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    0.4723    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.0993    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.9676   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.1287    2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.7741    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.6325    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    0.8776    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    0.5619    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.5147   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -0.1479    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.1950   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -0.5264    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.4087   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0336   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.1151    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.1878   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.4860   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.3280   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.0485    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    0.5522    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -3.6002   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -2.4243   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    2.0737   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.6770   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.5567    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.0065    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.0170    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.3587    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.7879    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    3.0470   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.4801    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.9534    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    0.6016    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -2.4650    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -2.5035   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -3.8637    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8473    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.7710   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -0.4013    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -0.4822   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -1.4838    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611   -1.5180   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2480

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
210
13
38
76
194
145
133
82
169
178
75
5
49
25
168
64
67
125
95
66
115
173
4
94
201
176
28
196
179
205
112
101
81
35
78
62
146
207
193
138
83
8
140
110
209
92
185
51
54
100
57
44
174
89
137
132
208
165
139
48
50
32
73
164
46
42
202
158
58
157
20
111
172
41
171
60
206
93
184
121
135
14
7
152
29
148
197
97
16
114
69
12
141
204
34
3
151
86
26
109
150
117
154
23
162
53
130
40
119
149
36
189
11
107
183
134
143
21
126
84
71
136
159
79
56
68
127
155
80
22
99
195
91
18
33
87
70
122
188
59
144
187
30
203
52
153
211
190
77
45
142
123
2
116
180
63
55
192
170
129
43
65
98
90
61
103
47
160
39
15
156
24
74
37
118
161
186
88
166
128
200
6
167
104
9
182
17
31
191
113
124
27
106
108
199
85
198
105
177
147
120
175
96
131
163
102
19
181
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
13 0.28
16 0.63
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.1
3 -0.81
4 -0.9
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.4
52 0.4
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009B000000001

> <PUBCHEM_MMFF94_ENERGY>
47.7533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059863869969219140
11112241 14 17416667223945659537
11578080 2 18057032511137039129
12467345 10 15698000759893539955
12553582 1 18265638561675945125
12596602 18 16845577530536880563
12670545 2 17385445422932981098
13224815 77 18339367357421408239
14178342 30 18193280689310555508
14341114 328 17418087733013276688
14787075 74 18131350847257780960
14863182 85 18339935852362550510
17349148 13 18260271840983014264
20626108 58 17748825211362341796
20645477 70 17822874068097207045
21069387 34 15719394980243770092
21304304 249 18187359905342267170
21315764 119 14345786154930434395
21315764 371 17917716820228286283
21401589 2 16986275479676087216
23559900 14 18126007066180669300
3052486 1 18264208191685376906
3680242 22 18113623352579405611
392239 28 18059840788624969370
427121 178 18131070433517527654
484985 159 14350252203721929946
6287921 2 17984438346802913471
8509985 295 17095238129296368714

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
10.77
2.47
2.08
4.78
1.04
0.82
1.78
4.01
-0.28
-0.31
-2.48
-0.48
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.315

> <PUBCHEM_SHAPE_VOLUME>
257.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2477
  -OEChem-09031415243D

 59 62  0     0  0  0  0  0  0999 V2000
    3.4964    1.8204    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -2.1009   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.0817   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.9008    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.0902    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    1.3323   -0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998   -0.5443    0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.1000    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803    0.7141   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.3369    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    1.6391   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094    0.9690    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.6685    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -1.4190   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.8783    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -1.2335   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.1131   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.5535    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.3711   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.0788    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.5231   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -1.6359    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.7275   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -1.5040    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.2437    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    1.6249   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -0.1941    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519    0.8906   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2811   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    0.0503   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -1.1453    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -0.6114    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384    2.6214   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    1.7993   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    0.7858    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    1.6168    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    1.6548    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.1251    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -2.0346    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -1.9951   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.2911   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.1874   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.1458    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.6249    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.7089   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -0.7597   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.7013    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.1481    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.1040   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.9624    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.2708    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.7011    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    1.7947   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.4640   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -2.0201   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -2.0114    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385    2.4952   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4905   -0.8310    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3009    1.1483   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2477

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
84
38
17
52
22
44
35
42
71
98
3
79
99
33
34
7
74
32
56
18
14
64
82
104
59
11
41
66
67
25
102
73
21
92
89
68
6
75
55
63
94
87
29
10
46
101
31
47
54
57
62
16
88
12
105
19
5
103
15
93
97
96
50
91
9
83
65
40
100
4
72
13
28
48
27
61
26
23
20
39
86
51
49
77
70
85
43
36
78
24
69
30
81
60
58
90
45
37
2
53
95
8
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
13 0.06
14 0.06
15 0.57
16 0.57
17 0.3
2 -0.57
20 0.27
21 0.27
22 0.27
23 0.37
24 0.37
25 0.72
26 0.16
27 0.16
28 -0.15
3 -0.42
4 -0.81
5 -0.84
57 0.15
58 0.15
59 0.15
6 -0.62
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 cation
1 7 acceptor
4 5 6 7 25 cation
5 8 9 10 11 12 rings
6 3 8 13 14 15 16 rings
6 4 5 21 22 23 24 rings
6 6 7 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000009AD00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3078

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040715874802552249
10162869 55 17774994713590122549
10299344 5 13984663650735087123
10904742 90 17530963579514810819
11135609 127 18337953519398714420
11135926 11 15574708115194584107
11315181 36 18131636686659444123
11607047 141 17676475118331914256
12089408 11 17240483623667489059
12664476 115 18410849971245042153
12838862 33 17632285788412876730
13673619 4 7853574599843628671
14118638 360 17274831203120217954
14123256 10 12463571781426840861
14150022 121 18260827047818381213
14251764 18 18334574659128921198
14251764 46 18410573989446418432
14933364 13 18410575101848222857
15183329 4 18060140929107470971
15419008 47 18409161100258471789
15461852 350 18130786806730657823
15510794 2 18410298007738927166
15840311 113 17095246939170877908
1754911 235 15626223515930724769
1818759 1 12607402209203059309
19315958 150 18411142424316449670
20157964 124 17846500313883337846
21033648 29 18339911731984023312
21150785 3 14333407852871808403
21267235 1 8574713503029329078
22224240 67 15502375634005201329
232437 2 18113337505130769514
23576562 1 16486394625151491761
246663 6 10953458522483524019
249057 3 17346595304957866829
4073 2 18187369856491595218
4325135 7 14692573216898727169
4339292 15 17988637567722591895
44280117 145 18341612664558390879
504579 68 15770057233018797607
5385378 56 17241039916606751467
5758199 1 16950280711076477579
59682541 35 17312825991802651513
636775 72 18336827482322190381
67123 10 18334576850205852615

> <PUBCHEM_SHAPE_MULTIPOLES>
539.58
33.69
1.65
1.01
26.12
0.1
-0.02
-11.37
1.03
-0.13
-0.16
-1.01
-0.02
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.185

> <PUBCHEM_SHAPE_VOLUME>
303.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2474
  -OEChem-09031415243D

 49 50  0     1  0  0  0  0  0999 V2000
   -0.0084    0.0139    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.5416    0.1259 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    0.4589   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    1.1382   -0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    2.6364   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.2544   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    3.3965   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    2.7426   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -0.8810   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.4673    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -1.4707    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.9478    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.0823   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -3.5514    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.7182    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.4039   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1851    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.9372   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    2.1440    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -2.2802   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.1427    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.9959   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    3.0647   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    2.7882    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.9055    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.1293   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.3988   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    4.4415   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    2.8730    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    3.2421   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.4591    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0171   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -0.9925   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -1.3553    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -3.5080    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.0603   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.9933   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.6085    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -3.4824    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -3.0384    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.7894    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -2.9699   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.2038    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.6446    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    2.7062   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.4625   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.8180   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.2542   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -1.5580    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2474

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
40
51
53
44
35
70
69
68
42
67
65
27
61
63
33
48
6
66
31
26
50
20
24
45
28
55
46
56
49
59
43
39
60
38
64
52
41
29
17
54
21
37
8
62
10
34
5
47
36
14
23
16
4
25
30
18
9
3
58
11
19
15
13
32
12
2
22
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
13 0.12
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 0.14
2 -0.81
20 0.14
21 -0.15
3 -0.55
37 0.37
4 0.33
41 0.15
42 0.15
49 0.15
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 cation
1 3 donor
6 13 15 16 17 18 21 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009AA00000001

> <PUBCHEM_MMFF94_ENERGY>
60.5581

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412262809300278102
10688039 33 18262799695952489951
1100329 8 15891375868938990920
11370993 70 18198054777255937718
11405975 8 18340204094428795424
11552529 35 17988925604406282923
12173636 292 17976255738572539237
12403259 226 18411415124896111344
12500047 106 18192991513251436636
12553582 1 18120957237097484215
13140716 1 18413674603858127169
13583140 156 18060126640089120612
14790565 3 16968862749538867629
15042514 8 18408890625119422969
15099037 37 18411134749072241335
15352361 1 18337391668550569747
17349148 13 16877661262206765170
17492 89 18409448094288711002
19141452 34 18337677408371523229
200 152 17416954046236098980
20261772 1 17988081222225961710
20645477 56 18265053518363585485
20645477 70 17345184490079706220
21065198 57 18339078173247524044
21478907 32 18337111271852801851
221490 88 18342177752561155630
23402539 116 18187640293543922012
23557571 272 18410856546781280953
23558518 356 18260835898943539600
23559900 14 18198337365156542490
3421961 26 17978514457915764835
4214541 1 18339359647960659484
5104073 3 18342733005843376096
58051976 100 18340768143798762428
59554788 248 17561082497191837390
7164475 11 18334018327815379989
7399639 24 18126834122152481520
7970288 3 18192992853777969091
9709674 26 18198905820588371559

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
10.43
4.12
0.9
1.93
0.13
-0.01
6.52
-1.48
-5.98
0.21
0.21
0.16
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.2

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2471
  -OEChem-09031415243D

 45 46  0     0  0  0  0  0  0999 V2000
   -2.9153   -2.0685    0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -1.5191    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -2.9156    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.8196    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    4.1406   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    3.0338   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.9498    0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -2.6594   -1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.0506    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.7008    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.8244    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.4167    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.5271    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    2.8572    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.9505    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.8402   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.6014   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.5011    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8884    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    3.0168   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.9020   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.2364    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.2754   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.6098    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.6293   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.2921   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.9389    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.4139    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.8213   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.2538    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    3.1140   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7465    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.9161    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.5187   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    1.6303   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.3388   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779    2.2733    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.6935   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -3.4441   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6420   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -2.2220    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -2.2927   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -2.8846    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.9200   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    4.9282   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2471

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
26
46
52
39
21
41
53
11
23
31
5
43
34
17
9
20
28
3
44
30
27
33
6
14
36
19
54
18
22
48
38
8
50
35
12
7
42
32
47
13
24
40
16
51
25
15
2
37
45
49
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
11 0.1
12 0.08
13 -0.01
15 -0.15
16 0.09
17 -0.15
19 0.08
2 -0.17
20 0.63
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.65
30 0.4
33 0.15
34 0.15
38 0.42
39 0.42
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
5 -0.65
6 -0.57
7 -0.87
8 -0.98
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
3 5 6 20 anion
6 11 12 13 15 16 17 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000009A700000001

> <PUBCHEM_MMFF94_ENERGY>
65.1327

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.983

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18044952396278663993
1100329 8 18120932802532347048
11578080 2 17314203632247917390
13140716 1 18265621970671013409
13149001 5 18195810656695961005
13642711 20 17181910182851574012
14713325 29 18335984280333598712
14790565 3 17547302102975977552
14955137 171 17614006608937211939
15439362 3 18194394494938028844
19591789 44 17690841580797086994
20600515 1 17762030178776966682
20739085 24 17614302365033681329
20905425 154 18412269466673601646
22182313 1 18334582321967956969
22393880 68 18339372890003937324
23227448 37 18338794494662232572
23558518 356 18114184154811574544
23559900 14 18052537677980913962
23566358 2 18411982451046387991
266924 87 18337662117960720133
2748010 2 18338514145478721313
283562 15 18267019651196188169
3298306 158 18342176683373132108
350125 39 18192723245932397777
46194498 28 18054779599116481709
59554788 170 18338243661465908209
59554788 191 18269828731917842878
59755656 215 18336543927403966740
9709674 26 18340481162710894853

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
8.36
5.34
1.2
6.07
1.92
-0.34
4.99
-0.19
0.24
-1.14
0.14
-0.85
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.074

> <PUBCHEM_SHAPE_VOLUME>
271.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2467
  -OEChem-09031415243D

 47 48  0     0  0  0  0  0  0999 V2000
   -0.2395    1.3440   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.7428   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.6243    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.2642    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.0296   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.3184   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.2764    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -1.1716   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645   -0.1209    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.0605    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    1.3149    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.3364    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.0599   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.4422   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.9325   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.2658    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -1.5105    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.6879    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.7002    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -2.1042   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    3.2930   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -2.6892    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -1.5172   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -2.1483    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.3208    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    1.3359    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.8228   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -2.1230   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -0.5128    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.7397    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -0.8182    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3375   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.6158    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    2.0705   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    2.3246    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    0.5984    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.5948    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.3180    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -2.6555   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.7539   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -1.2201   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.8854   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    3.2122   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    4.3504   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -2.9645    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -3.1287    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -3.0954   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2467

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
84
150
136
131
62
112
98
99
128
154
149
137
67
82
33
158
118
47
17
129
20
113
86
153
106
140
119
80
139
29
114
53
104
39
121
6
88
74
89
120
3
49
135
50
77
125
110
24
96
83
14
95
148
55
142
141
122
32
92
103
144
155
111
127
56
23
160
134
102
15
116
13
31
146
75
72
2
10
35
61
93
51
76
143
90
109
79
48
28
100
44
85
115
36
107
71
73
159
34
57
133
8
11
41
145
18
12
63
69
45
4
46
97
101
78
66
156
60
64
105
54
5
138
130
25
37
123
91
151
22
42
26
58
21
152
30
43
126
70
27
40
124
94
7
117
59
157
52
16
19
87
68
38
132
147
65
108
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.27
12 0.06
13 0.42
14 0.09
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.28
21 0.28
22 0.28
3 -0.36
37 0.15
38 0.15
4 -0.36
5 -0.81
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 6 7 8 9 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009A300000001

> <PUBCHEM_MMFF94_ENERGY>
80.2599

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313388885551999360
10759866 29 18193280921058863444
12107183 9 18124885547467633521
12166972 35 18343021081894878008
12236239 1 18202282520177364707
12403260 363 18411703166587764777
12616971 3 18201717379822284143
13167823 11 18413108381624591689
13533116 47 18410293639804225025
13836976 161 18341618156439265420
13862211 1 18337106766211004178
13911852 28 18118961395754627602
13955234 65 18336828718391511592
14178342 30 17914061893032047224
14341114 176 18412827971129896483
14341114 328 17775291577466380969
14790565 3 17398678290398274772
14863182 85 17489598839443795734
15196674 1 18341331201680455203
17349148 13 18411985754124139219
17862501 102 18272088275177189698
18222031 100 18334574608111507608
20028762 73 18201716241039785823
20261772 1 18131063844310013934
20511986 3 18201706363362999603
20645477 70 18187645842473201369
21267235 1 18341052918001692994
21709351 56 18408881807166605133
23402539 116 18335417929229847579
23522609 53 18121533230592848320
23557571 272 16877940512965442469
23559900 14 18260830448608663097
3004659 81 18272377481348403005
3286 77 18408322164216734188
350125 39 18413388743878192696
3680242 22 18343027692097641451
439807 62 18197492043217537047
465052 167 18409172099442200794
5104073 3 18201431416341181120
5312544 6 18267305515524018916
602551 16 15482096293256136381
67856867 119 18342455988837503025
9999458 23 18113617919482497574

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
13.08
2.82
1.06
15.96
0.81
0.23
-6.32
-2.66
-3.93
0.69
0.23
0.05
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.864

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2466
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
    2.3451   -0.5597   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9308   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    1.2788   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    1.0960    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -0.1191   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.9219    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.4600   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -0.2776    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -0.4660   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748    0.3282    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.1762    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.5286    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.8790    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.6231   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.7845   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -0.0672    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -0.5154   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.9795    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    1.3249    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.7611   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.8391    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.2845   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -0.4921    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986   -0.0579   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    1.0913    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.6699    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.0607    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.4373    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    1.8597    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -2.5992   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    1.7093   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.7651    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.8222   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2466

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
42
29
60
61
28
39
47
51
67
37
45
20
30
44
23
40
7
11
38
27
32
56
4
6
17
55
58
36
50
19
16
8
10
66
12
62
21
34
63
13
24
54
35
68
59
49
2
15
52
33
9
57
53
26
14
22
41
46
48
25
64
3
43
65
18
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 0.2
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
2 -0.57
28 0.15
29 0.15
3 -0.44
30 0.15
31 0.15
32 0.37
33 0.4
4 -0.39
7 0.28
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 4 donor
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000009A200000001

> <PUBCHEM_MMFF94_ENERGY>
36.1404

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18340208591338415418
11089746 13 18408881871733350652
11401426 45 18413109459123358159
117890 112 18333169466495202324
12236239 1 17676489475779849378
12714333 28 18202283593344305577
13288520 33 10663817477730582433
13533116 47 18336541622014585026
13740256 8 10375863082770209301
14123238 8 14836409125158631768
14123256 10 16487254374134279244
1420 363 9295288344234213916
14251718 22 12895355491107616712
14251764 18 15285648715195082250
14350574 20 9871747988462461826
17834072 33 15051731997690210680
17834076 25 17894912935992990296
19489759 90 17894911840702548296
200 152 16845294938261738523
21029758 11 18131072636224152584
21150785 3 17203602696990260525
23035841 295 11095885964653586204
23402539 116 18412542128308673892
23402655 69 18272370833034297949
23559900 14 17774999124452924872
300161 21 18342173376068693162
34934 24 18410009935945384658
351380 180 18272934938392041648
4072396 5 18261665991899841658
7062679 117 14836402549184030261

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
14.05
1.32
0.85
13.29
0.23
-0.06
-5.16
0.88
-0.8
0.05
-0.49
0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.777

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2448
  -OEChem-09031415243D

 49 51  0     0  0  0  0  0  0999 V2000
    9.3421   -0.0698    0.2298 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7751    1.3632    0.4297 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.3100   -1.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -0.6276   -1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.3826    0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.3623   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.9523   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    0.8939    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.8322   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.9273    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -0.3375    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    0.2563   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -1.7229    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.9644   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.3805    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -1.7290    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -1.0615   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    1.2835    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.8503   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624    0.0624    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.2594   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.9452    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.9508   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   -0.3921    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    1.5040   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680    0.8326    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.7543    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -1.2670   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.9155    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.2686    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -1.8405   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.1674   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.2241    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.7010    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.0267    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.4033    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.4460    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.0939   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.4923   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.8660   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.3443    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.3939    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -2.7526    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -2.0197   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023    2.1693    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.9068    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.4866   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -0.9162    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    2.4580   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2448

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
397
214
294
5
251
159
376
298
106
114
283
228
56
221
379
155
181
229
398
442
130
131
359
432
38
429
424
323
269
116
387
62
270
261
47
385
222
428
157
186
302
465
212
225
317
6
161
253
295
297
176
110
448
264
21
300
238
244
234
370
73
284
33
260
58
168
319
257
252
413
320
427
291
279
361
81
374
263
185
293
101
142
243
19
423
195
39
315
265
309
53
230
196
191
477
468
8
467
453
219
475
213
434
55
348
83
118
416
29
276
240
31
414
333
396
364
470
40
281
393
210
122
324
392
95
247
129
417
188
305
351
350
175
360
357
296
49
282
127
345
471
399
171
111
462
308
143
12
401
390
60
422
16
99
236
109
331
259
82
9
275
146
94
183
84
440
431
367
461
277
17
134
336
239
411
137
170
301
321
404
76
217
205
285
254
328
107
267
66
412
178
11
318
26
262
418
437
149
394
197
144
388
211
458
194
88
338
2
480
78
384
7
464
402
179
459
80
326
463
104
356
160
378
250
433
457
273
292
153
232
152
69
322
271
117
430
476
105
268
216
249
425
449
407
335
303
237
391
102
14
444
90
72
380
310
96
201
79
23
436
272
460
184
20
456
124
68
377
420
35
435
199
358
18
365
44
140
173
452
443
316
133
156
363
344
352
10
248
421
220
164
349
347
206
34
446
13
3
182
306
415
327
147
139
112
466
25
189
235
227
454
355
141
386
97
154
136
174
278
167
473
266
403
158
65
148
30
246
87
120
339
342
24
92
63
125
121
241
346
223
54
479
108
242
441
202
362
50
67
61
42
180
408
36
204
71
163
28
150
203
192
208
172
314
166
198
74
280
389
138
70
381
207
353
289
287
450
52
4
100
48
32
43
439
128
135
103
45
343
304
406
113
226
224
151
383
419
313
218
455
469
200
126
395
51
89
75
332
373
64
132
177
369
145
245
325
15
299
86
481
410
162
340
209
438
286
312
329
256
37
190
288
341
400
22
59
215
46
474
372
405
187
193
334
354
119
255
274
472
366
382
375
311
445
115
290
57
233
258
91
371
27
307
93
409
169
165
85
231
98
368
123
451
77
478
330
41
426
337
447

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.27
11 0.27
12 -0.14
14 -0.15
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 0.42
2 -0.19
20 0.11
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.68
39 0.4
4 -0.57
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
6 0.42
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 12 14 15 17 18 20 rings
6 21 22 23 24 25 26 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000099000000001

> <PUBCHEM_MMFF94_ENERGY>
63.359

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458060440251018601
10165383 225 18335137580051643547
10299344 5 12973604443347372282
10391435 84 11239703176593901549
106641 1 11025800903070922086
10670039 82 18335696114531225917
10674148 151 17749105609029846128
10730089 173 18334575733598985505
11135609 99 9943223962356086817
11135926 11 16630533933647683479
11315181 36 8862946083227062655
11646440 116 16153427250762938108
11719270 70 17704354355850081862
11724838 91 9511460031342301730
11796584 16 18409167749226224026
12166972 35 13479135704711801262
12516196 113 11312058746720098483
12664476 115 18410852149758734345
12838862 33 16845564301884504542
13914758 101 18408603643709575160
14150022 121 13045930280264904055
14251752 14 18413388722249940275
14251764 18 13623529060844816018
14251764 46 18186238437783190235
1454969 45 12319454411549719074
14675020 138 18335686257929383810
14849402 71 14924240368685247030
14856354 85 14851608799644717059
14933364 13 18261111876709770761
15119646 104 16630253506315997247
15142383 8 18342458149522044020
15183329 4 17131833162282465979
15716309 27 11386365950412255675
1577012 14 17967803943303440931
16087824 20 18131352981650974424
18335252 98 8502658112831584176
18608769 82 18336549404447735515
19611394 137 17459488817571993043
19841028 212 18262234418792024082
20238998 120 18272089409724835288
20281389 69 18186518808689555285
21033648 29 18339349890232449552
21095086 128 8142089762876548096
21150785 3 14045743724723033146
21267235 1 11891326548562989714
21298829 104 16415208853734769291
21315759 40 14345794954585161779
21365058 27 15647052664112219459
21585482 111 18191867817871741837
21756936 100 18260263067277951819
21792934 111 17847053390719627136
22224240 67 13758354475789437972
23559900 14 17345744321617910411
246663 6 12396298153844004562
249057 3 18187366553803396134
28498 318 18343867702207464334
3009799 131 17918274264149315074
3633792 109 18272655641317288386
4073 2 17968662734588292610
4098825 35 18410292536303506859
4325135 7 14405187270515297154
4339292 15 17417240070607011655
5385378 56 17531241721470565546
5758199 1 16370724829124603953
59682541 35 11746941996495167885
5969126 39 15410899535192050465
59755656 520 17676485073370533699
6009941 240 18334577975239884402
6081469 158 18271810099879977004
9953998 17 17603590725709208769

> <PUBCHEM_SHAPE_MULTIPOLES>
517.02
28.38
1.55
1.03
1.64
0.01
0.08
6.6
-0.9
0.79
-0.02
0.46
0.05
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.629

> <PUBCHEM_SHAPE_VOLUME>
297.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2446
  -OEChem-09031415243D

 42 42  0     0  0  0  0  0  0999 V2000
    3.4870    3.4500    0.3086 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -2.4492   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -1.6518   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    0.0979   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.1037    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    1.0958   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.4641   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    0.4843    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.7250   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.2211    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820    0.0466    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.3197   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6503   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.1983   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.1198   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.1495    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.6759   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    0.6808   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.5934    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -3.2444    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.5523   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.1318   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.1152    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -1.3098    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.0357    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    1.5625    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803    0.3766   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    1.8188   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.8840    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    0.1173    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -0.9947    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    0.6848    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.5728   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.7593   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.8539   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    1.8806    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.3929   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    0.4177   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    2.0751    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -3.2652    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -4.2648    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.8644    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2446

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
78
31
41
20
9
59
67
46
79
12
33
65
14
27
53
48
8
13
83
11
61
73
17
70
22
19
40
64
34
10
52
55
77
57
47
28
21
42
5
38
74
45
35
85
1
49
32
82
68
81
25
84
60
24
56
80
69
54
58
50
63
89
18
62
3
30
26
6
86
90
66
72
29
75
39
43
16
51
71
44
4
7
88
37
76
87
23
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.3
13 0.54
14 0.09
15 0.08
16 -0.15
17 -0.15
18 0.1
19 0.11
2 -0.36
20 0.28
29 0.37
3 -0.57
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.81
5 -0.73
6 -0.9
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 cation
1 6 donor
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000098E00000002

> <PUBCHEM_MMFF94_ENERGY>
64.2594

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907304256694355854
10693767 8 18059859399198993574
10912923 1 17917988348514160099
11471102 20 18411700976586622468
11796584 16 14189585113003005748
12236239 1 17489592242685076385
12403259 415 17894917283074900303
12616971 3 18060420192666582135
12730499 353 18334303075530659962
12769317 202 18411129268947426096
12788726 201 17060072393413325049
13009979 54 17342948031831725610
13583140 156 18260828211410976651
13760787 5 18201999889838783055
13955234 65 18409167684358356410
17844677 252 18338807715173313569
19489759 90 15864068780756888073
20369508 70 18189052001939324594
20645477 56 18040998466634329163
20645477 70 18339648840856658922
21033648 144 18338793532684984597
21033648 29 17748818631804825229
21065201 7 16298673781044219675
21315764 119 15338298778110355869
21709351 56 18338514256820771646
22289505 5 18262510390939013068
23402539 116 16988844981719467589
23402655 69 18131633404370675310
23557571 272 17240206521700695901
23559900 14 17313669230768129586
268830 7 18340491058837726241
300161 21 17632573825788294705
3060560 45 18413954988514291254
335352 9 18341054099513111316
33824 294 18336268964062212466
341906 21 16153419528833901781
3545911 37 18334864934767914891
4072396 5 18335969905905824794
4340502 62 18113343006926068154
474 4 18339924913154440296
495365 180 18339354266693549240
5104073 3 18337670944229322890
542803 24 17561085791568714337
633830 44 18059586771442799207
8272917 22 18341621386465726754
9999458 23 18409173238104042844

> <PUBCHEM_SHAPE_MULTIPOLES>
390.85
13.36
2.73
1.31
15.72
0.25
-0.5
-5.07
0.25
-5.28
0.44
2.86
-0.1
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.68

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2431
  -OEChem-09031415243D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.3938    2.6054    0.6726 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.4194    0.2389 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3614    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.8414   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.6382   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.5198    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.2610    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.7777   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    0.9694    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.4451    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    1.0163   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -1.3980   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -0.1673   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.4595    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.2758    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.9018   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    1.6923    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.8413   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -2.5044   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.4587   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.3305    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -0.7621    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.4268    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.6870   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    0.7681   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -0.0555   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -2.4141    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    1.9658   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -2.3194   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.1309   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2431

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
3
2
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -1.01
27 0.15
28 0.15
29 0.15
3 0.65
30 0.15
4 0.5
5 0.5
6 0.5
7 -0.14
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 cation
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000097F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.981

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18201446925309869741
12202030 40 16630532799591278444
12716758 59 17984419646472484825
12897270 3 18341338880496125862
13299463 15 18059308616164597790
13571099 52 12974147636483023311
15775835 57 17603309249556222036
161256 15 17905042900345360659
16945 1 18342744009143496785
17134986 127 17401490342704217309
17775402 16 18336550524537407293
18186145 218 17530682099947544607
20201158 50 18201146702732339947
20645476 183 17895462645047989523
20653085 51 17312821541915586149
20711985 344 17416706655829614881
22802520 49 17916312640647063111
228727 97 18262254307692794436
23402539 116 18198038340278828606
23419403 2 17469264484553944792
23552423 10 18263081033157853123
23557571 272 18130501959713892048
23559900 14 18200015250134287234
27216 239 14131621222350315804
2748010 2 17400640922942832763
353137 74 18334295323204419681
369184 2 16660084412392358803
5084963 1 17895184489563566200
5262128 65 17983611673225771860
63268167 104 17676210169218583644
6992083 37 17613433346735346106
7364860 26 17983845968044549873
8030462 33 18131358466281532398
81228 2 18200599085880965121
84936 31 16557338469476207696

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
4.81
2.11
1.21
0.56
1.01
-0.12
-0.8
-1.3
-0.51
0.17
0.84
0.11
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.099

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2405
  -OEChem-09031415243D

 54 54  0     1  0  0  0  0  0999 V2000
    3.2498    1.3404   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    0.6481   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.3890    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -0.6608   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -2.0133    0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.2965   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0048    0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975   -3.2073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.9615    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.9569    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -2.8304   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.6298   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.2169   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.5314   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.8672    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.3967   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.1539    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.6407    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.3835    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.6913   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.4483    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.9627   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859   -1.6315    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.9319   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.0128   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.2376    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -3.8809   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -2.2662    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.8683    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.4797    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.3459    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -4.8747    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -4.2439    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -2.5572   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.0071   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -3.6843   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    0.0374   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    3.3781    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    2.8244   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -2.1762    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.9854   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.3783    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    0.0837    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    0.6275    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    2.4622    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    1.9174   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    1.5040   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.8621    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6945   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0960   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.9176   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450   -1.0576   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -1.0919    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -2.5835    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2405

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
33
94
15
108
97
104
19
14
91
86
107
39
37
79
69
77
109
118
49
24
120
32
116
26
34
25
100
96
21
60
36
30
99
61
84
11
42
45
105
121
27
22
80
98
115
53
71
62
64
23
38
58
78
4
56
3
55
103
65
67
10
102
74
54
110
43
70
87
44
57
40
59
47
93
31
46
95
48
119
85
88
20
117
28
76
51
90
29
111
35
83
114
12
72
73
6
75
41
89
13
81
112
92
17
101
66
82
5
16
18
68
2
9
8
52
50
113
63
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.08
13 -0.14
14 0.42
15 0.28
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
20 -0.15
21 -0.15
28 0.36
3 -0.56
37 0.4
4 -0.56
41 0.15
42 0.15
47 0.15
48 0.15
5 -0.9
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 15 22 23 hydrophobe
3 8 10 11 hydrophobe
6 12 13 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000096500000001

> <PUBCHEM_MMFF94_ENERGY>
50.9217

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 8862942801339220552
11796584 16 18263638472705377761
11963148 33 18263074440884649130
12596602 18 17489310797414571264
13583140 156 18057869282593763104
14251740 57 18201165351475292286
14681488 357 18057337084384395462
20028762 73 18340486771985916118
21197605 99 18411982507229746106
23424784 1240 18270126712216501839
25222932 49 18201716279777887260
3246872 21 18339917242322458607
325973 47 17616252919936342651
33382 64 18410859841042829073
444735 86 18261100864345533283
463206 1 18267025136281018003
5104073 3 17917716846436317513
5326457 24 18413673500473480147
6431902 208 18408884066424878023
7970288 3 18266176330900819363

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
14.89
4.76
1.12
16.91
4.01
-0.23
9.99
1.93
-0.47
0.03
-0.39
-0.02
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.216

> <PUBCHEM_SHAPE_VOLUME>
268.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2391
  -OEChem-09031415243D

 46 48  0     0  0  0  0  0  0999 V2000
    5.1849   -0.9634   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.5912    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -2.9741   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -1.1517   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.3569   -0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.1039    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.5571    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    0.0919    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    2.4565    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -0.1112    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.2203    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.7150   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -0.8791   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    3.5874    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.6217    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -0.6938    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.2042   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.7930   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -0.4640    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -1.7004    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    4.7871    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    3.5429   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    4.7731   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -2.2830   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -2.1933   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -2.7395   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -3.2370   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.3447    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -0.2447    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.0023    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.2168   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.9686   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    3.5825    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -1.1415    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -0.6158    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.3279   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -2.5729   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    5.7312    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    3.4774   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    5.6961   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   -2.0962   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -3.7651   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -2.7196    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634   -4.1824   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -2.9195   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476   -3.3579    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2391

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
88
13
47
35
66
50
34
97
70
55
27
49
33
96
31
38
86
24
82
59
60
42
40
29
19
65
79
45
95
22
62
16
7
81
4
28
14
56
3
84
76
51
10
48
20
37
91
52
53
32
11
17
94
26
83
67
64
61
8
93
36
25
87
46
9
89
43
75
58
77
23
85
30
92
63
39
69
44
15
21
80
12
54
5
2
71
41
68
6
18
57
90
73
78
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.23
20 0.08
21 -0.15
22 0.16
23 -0.15
24 0.66
25 0.66
26 0.06
27 0.06
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.62
6 0.43
7 -0.14
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 5 9 14 21 22 23 rings
6 7 10 12 15 17 19 rings
6 8 11 13 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000095700000001

> <PUBCHEM_MMFF94_ENERGY>
90.9306

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16244338926988365426
105312 117 17613446545539514660
11069576 57 17408224220101148207
11331351 85 18272377464601271793
11386260 185 18046323479321433135
11578080 2 18272077314569363984
11809386 21 18189616030478280458
11991303 11 17755302266741678101
12166972 35 18199187468149913163
12293681 25 18126253468248894100
12553582 1 18259706709091469755
12788726 201 18042679512090675913
133893 2 17904505217658746417
13540713 4 18128800981710120336
13690498 29 18270410386954914270
13911987 19 17538312887434847948
14068700 675 18260544511730566038
14251751 93 18046076956287611498
14347332 77 18337112259674551202
14508225 48 18409446994376098229
14955137 171 18190485859975801729
15042514 8 18338807701818945825
15420108 30 17114922943735546104
15664445 248 18266185117876334564
17349148 13 17702394034171137675
17492 89 18124596650798322099
17539 30 18264208023801856964
1813 80 18338797922030394923
18222031 100 18340484568577990235
19301676 85 16613085461452205462
20771845 65 18129383864094994553
20775438 99 17543614783753699931
21365058 113 18188208822997497623
21703447 108 18338222826705948456
22224240 67 9655579630444723847
22907989 373 18264491693865519956
23559900 14 18121213444913584971
24771750 20 17250063887534631869
255183 313 17981345403699161801
283562 15 18260829259398496882
3103668 31 18189609459304905389
3388396 114 17825704220398032820
38695281 34 17474671027766685012
437815 12 18409724088908036927
4409770 3 18192714432163646921
5080951 261 17843661297693342526
5081480 168 18043792398805716189
57262259 84 18410006598613267021
59025328 239 17626060430373975215
59755656 520 17624418580215068344
633830 44 10737552955970626297
70251023 43 18408887347711034938
7164475 11 18335148561987789444
7399639 24 18272076237312572904
77188 2 18339924912812087872
7970288 3 18341052999021223726

> <PUBCHEM_SHAPE_MULTIPOLES>
527.19
11.69
5.76
1.4
3.21
7.48
0.2
-20.66
-3.57
-2.45
-2.16
-0.2
0.35
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.207

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2370
  -OEChem-09031415243D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.8675    0.2664   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.0047    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.2234    0.0392 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8543    1.2434   -0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.9774   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -0.9639    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9461    0.2229    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.1439   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.5041   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.1287   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.4613    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.9276   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -1.8833   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.0384    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.7625    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.9867    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    0.4771    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.1605   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.0022   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -0.7888   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    1.3655   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.8555    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    2.2811   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -2.0446   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -2.1752    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -3.0817   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.5978   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.4905   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
2370

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
7
6
4
5
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
11 0.78
2 -0.57
27 0.37
28 0.37
3 -1.01
4 -0.8
5 0.5
6 0.28
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000094200000001

> <PUBCHEM_MMFF94_ENERGY>
40.6943

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041290923652407753
12897270 3 15267050454620908169
12932741 1 17560517421203100002
12932764 1 18187361068992995872
15310529 11 17022900142550074676
15775835 57 18259984864095279101
16945 1 18272935990379285274
19973954 147 18126846229622564212
207724 885 18409173199190822112
21028194 46 18202844361580921607
21040471 1 18413666911418569766
23235685 24 18342176652569525348
23552423 10 18191302891277607886
2748010 2 18049442543646424812
5084963 1 18272370914100703743
81228 2 17911510210244240691

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.47
1.61
1.06
0.3
0.56
-0.41
-1.27
0.02
-0.64
0.4
0.18
-0.14
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.497

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2369
  -OEChem-09031415243D

 51 52  0     1  0  0  0  0  0999 V2000
   -3.7506    0.1789    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.6517    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    1.1348    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -1.8105    0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.9439    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -3.3515    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.3405    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -1.0562   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    1.0607   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    2.3745   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.1832   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.1329    1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9597   -0.7769   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -2.6258   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    0.8255    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    2.2224   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.9654    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    1.8269    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -3.7258   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.7565   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    2.0436   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    1.7868    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737   -1.7423    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -4.1194    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -3.6881   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.9969    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -2.4303    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -0.8770   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.5207   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.5914   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    1.2676   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    3.0652   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    2.8599    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.4431    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.2317   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -0.1260   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -3.1151   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -2.3967    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.0618    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    1.4735    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    2.3890   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.9394    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -3.3087   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -4.3693   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -4.3620   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.1548   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -1.0903   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -2.3854   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.0728   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.6521    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.6789    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 51  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2369

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
57
60
37
6
52
44
74
39
14
61
29
87
26
11
62
55
24
22
85
12
75
27
81
56
80
8
48
23
86
9
45
90
49
50
58
18
38
41
35
21
73
47
30
10
20
3
28
88
82
71
32
42
31
83
54
34
25
89
65
78
53
43
72
36
13
51
16
69
68
84
17
33
2
66
59
15
70
19
7
40
77
46
64
76
67
79
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.14
11 -0.14
12 0.28
13 0.27
14 0.27
15 0.28
16 -0.15
17 -0.15
18 0.08
2 -0.36
21 -0.15
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.68
38 0.36
4 -0.9
41 0.15
42 0.15
49 0.15
5 -0.19
50 0.15
51 0.4
6 -0.2
7 -0.2
8 0.38
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
3 14 19 20 hydrophobe
6 11 16 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000094100000001

> <PUBCHEM_MMFF94_ENERGY>
48.9313

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18336543832989091506
117890 22 18411985762645670591
12596602 18 15625645241460001695
13402501 40 18411134753420216107
13583140 156 17275103920738104265
13617811 41 17750516166421583701
13911882 115 18343303678227180986
14020679 6 17267244418428347225
14251757 17 18337953394258756227
14659021 117 16398880792536016838
20403669 9 18334292115243696859
20765182 20 18199486500552185007
23559900 14 18268422439476681492
238918 7 18270952544539288082
3052486 1 18040154011449782066
3493558 16 9790965421512806641
445580 102 18341051912319936743
574716 61 15575007190514405855
59444896 2 15374557763875753141
6433294 58 18193271893017170722
7987 15 18200891581669754487
9709674 26 18411413973438590041

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
9.54
4.58
1.72
0.86
3.2
-0.38
4.9
1.69
1.64
-0.72
-0.85
0.26
3.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.194

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2366
  -OEChem-09031415243D

 22 22  0     0  0  0  0  0  0999 V2000
    3.3152    0.0165    0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.1976    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.0275    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.0318   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.0158    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.2182    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.0251   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    1.1724   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.2025   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -0.0571   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.8952    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.8579    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.9246   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.8426   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.7993    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.1727    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.9294   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -0.0244   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.8540   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    2.0929   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -2.1861   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.1169   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
9
5
3
1
4
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.15
15 0.36
16 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.14
4 0.27
5 0.17
6 -0.15
7 0.27
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000093E00000002

> <PUBCHEM_MMFF94_ENERGY>
15.6116

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412256259480160187
12897270 3 18412541024496693400
12932764 1 18409726261976619056
13024252 1 17458628921573593555
14325111 11 18336262358175313474
14993402 34 18040428897772282077
15775835 57 17749106651783862468
20201158 50 17847063272442323030
21061003 4 16845578646621443378
21119208 17 18261111868067082428
23552423 10 18188762993557782337
528716 315 18335143110961900198

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
6.28
1.17
0.84
6.83
0
-0.02
0.11
1.97
-0.99
0.02
0.26
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.153

> <PUBCHEM_SHAPE_VOLUME>
115.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2356
  -OEChem-09031415243D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.1932   -1.0539    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.8505   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    1.7558   -1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    0.5750    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.6837    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -2.1104   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    3.0895    1.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -1.4062   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    1.0371    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.8958   -1.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6067   -0.3823   -0.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8490    0.5677   -1.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4336   -0.2382   -0.1604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5478   -1.4612    0.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7996   -0.0138   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -2.2453    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.2164    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    2.1391    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -0.8956   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.5658    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.5450   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.6848    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -2.3419    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.3895   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -1.0531   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -0.0330   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.5517   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.1249   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -1.6401    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -3.1155    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    1.4957   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    1.3597    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    2.5195    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -3.2597    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -2.5566   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.9200    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -2.9676    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -1.8212    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -2.9859    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
32
14
22
19
47
39
17
9
56
62
55
30
15
13
42
23
68
24
48
57
70
38
31
16
18
3
34
59
29
67
21
51
50
65
5
7
37
52
69
71
20
40
41
10
53
8
12
28
25
43
54
4
33
36
63
44
58
61
27
2
26
46
35
1
60
11
66
45
49
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.09
18 0.63
19 0.08
2 -0.43
20 -0.15
21 0.08
22 0.08
23 0.28
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.45
36 0.45
4 -0.68
5 -0.68
6 -0.53
7 -0.57
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings
6 15 17 19 20 21 22 rings
6 2 10 11 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000093400000006

> <PUBCHEM_MMFF94_ENERGY>
81.5552

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.182

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18259992591485159046
10906281 52 18057611970865150564
10967382 1 18272925055603799756
1100329 8 16754094533299220451
11796584 16 17823691976390123674
12236239 1 16271928250460170077
12403259 226 18336825411398224175
12553582 1 18201445709986884836
12633257 1 18270138854447503747
12714826 92 17967538977880010595
12788726 201 17911792479525917144
13140716 1 18341054034054620314
13224815 77 18131347505841419796
13544653 18 18337955687523248703
14115302 16 18187651241267918932
14787075 74 18117842333508916794
14790565 3 18054796354042794640
15196674 1 18342451517628575340
15219456 202 18411414020809655652
15375358 24 18340195323920902108
15653759 3 18260548939261501735
16945 1 18272089336102923956
17357779 13 18117545439747579823
1813 80 17386293206759692751
19049666 15 18409161104489122061
200 152 17631716189053632725
20645477 70 18131059403761904934
20681677 274 18336261263307040146
221490 88 18409450302038512022
23175994 123 18271808999313632645
23493267 7 18188197715574097337
23526113 38 18339060662439024481
23558518 356 17767412283488544564
23559900 14 18335694997812802990
26918003 58 18336537236346066454
2748010 2 18342449387398721060
5104073 3 18413106147893614242
77492 1 16271927159375011533
81228 2 17983866579318387456
8809292 202 18336265652262443582
9709674 26 18409158922308112804

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
8.13
2.88
1.23
2.78
0.19
0.06
4
-1.02
-0.44
-0.97
-0.82
-0.04
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.211

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2353
  -OEChem-09031415243D

 43 47  0     0  0  0  0  0  0999 V2000
   -6.1547    0.0362   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0625    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.4610    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.7744   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    1.2172    0.2729 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.4499    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.5374   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.0317    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    1.2841   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.0533    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.2972    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.1117   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.1867    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.0458   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    1.3436   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.1157    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.1699   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.0251    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.2729    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -2.1742   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.8549   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -1.3820    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -2.0777   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    2.2905   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -1.0075    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    3.3241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.3849    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.6327   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    3.4223   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.2760    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.0626   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    2.2839   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.0847    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.1393   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.8184   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5397    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -2.9613   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    3.2253   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5247   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.8058   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.0234    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.2772    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.8976    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
2353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 0.21
12 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.56
23 -0.15
24 0.28
25 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
4 -0.36
5 -0.21
6 0.49
7 0.14
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 17 18 22 rings
6 13 14 19 20 21 23 rings
6 5 6 7 8 9 10 rings
6 5 8 11 12 13 14 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000093100000001

> <PUBCHEM_MMFF94_ENERGY>
99.9502

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342444964468409130
10835480 77 18410003343445223381
10906281 52 18267043767943534737
11578080 2 16808121407936261031
11719270 70 18342171155513066086
11963148 33 18411411830309101150
12107183 9 17617378381259765850
12166972 35 17821731645656918332
12236239 1 17822010883008089802
12403260 363 18334577906778623304
12516196 113 18131068238488390363
13288520 33 18410293601787491197
13402501 40 18411982468522084955
13544653 18 18409175419731242113
13685833 64 18336551603407583531
13862211 1 18412260657764249207
14341114 176 18410862074936992815
14787075 74 18336547213180548803
15196674 1 18411420600863245597
15352361 1 18411420613995963383
15927050 60 17479735361439718828
15961568 22 17676773175339546252
17349148 13 18041002830030970924
17492 89 18196653999653797094
17844677 252 18409174294117787077
1813 80 17603307059534533365
18681886 176 18411979157703199426
200 152 18060135410206396465
20028762 73 18342455941725166742
21033648 29 17202182067489349195
21130935 74 18272087133318035818
21236236 1 18342458093872520833
21267235 1 18341337721240266126
21315763 129 18334856087256922716
21792934 111 18342448236600894977
221490 88 18340772537872039942
22149856 69 18270414866341501377
23402539 116 18333728000873914943
23522609 53 18125471758880020745
23559900 14 18339917108977310768
239999 70 18271813397924886782
2871803 45 18335701624230032963
3004659 81 18260547823034156952
314194 84 18201998858993910615
329604 57 18410858758821502056
350125 39 18411699885839242940
4073 2 18114187474895478851
4214541 1 18338517443676163205
4325135 7 18408325514127506668
5104073 3 18271805657702255616
5283173 99 18187921725661189477
59755656 215 18410014308190612558
67856867 119 18334857229950429428
7495541 125 18060133262907488480
9709674 26 18126289644700087990

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
14.51
2.56
0.74
1.61
0.77
-0.03
-5.18
-0.88
-0.37
0.18
-0.48
0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.711

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2343
  -OEChem-09031415243D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4139    3.1040    0.6416 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.2547   -0.1769 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.5942   -0.8168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.2354    0.2351 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.4158   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -3.2403    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.3918   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    1.9867   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.2304    1.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.0369    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    0.0587    0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.7433    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.3273    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.6626   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.5243   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.9101    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.5123    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.6108    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.8301    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.2306    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308    0.2368    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536   -0.6887   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    1.5881    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -0.2551   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    2.0217   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386    1.1001   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.5246   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.0546    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    2.3633    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.1465    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.8237    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.4164    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.2411    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -0.8744    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.7514    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -1.7464   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    2.3150    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0820   -0.9726   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    3.0769   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6626    1.4377   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2343

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
48
29
49
26
10
50
52
3
47
27
25
5
24
12
23
6
8
51
18
7
34
54
21
9
53
42
28
46
1
39
33
19
38
4
13
22
32
20
31
17
44
45
43
35
15
30
14
41
36
37
40
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 -0.64
11 -0.98
12 -0.01
13 0.1
14 -0.15
15 -0.01
16 0.44
17 -0.15
18 0.18
19 0.29
2 1.5
20 0.37
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.4
29 0.15
3 1.45
34 0.42
35 0.42
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.46
40 0.15
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 12 13 14 15 17 18 rings
6 2 9 10 12 13 16 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000092700000002

> <PUBCHEM_MMFF94_ENERGY>
46.5671

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342733002102250521
10693767 8 17631743643012590646
10763959 59 18259990404682718956
11386260 185 18130517413803600732
11719270 70 18343015567310389522
12516196 113 9151177558067196425
12730499 353 18409453591899487427
12778500 126 16732698338308590704
12838862 33 18272932748575886112
13668630 136 15626215832872444853
13685833 64 11167941364110717331
13690498 29 17630878512530479791
13782708 43 12679185977105177561
13968360 50 18202002101457492110
14251757 52 17240488056638533884
14341114 176 11097851883128233283
14528608 73 18413384333468519043
14681490 219 18271805692732731569
14931854 50 18201447964565458536
15003188 100 18342177803510185801
15142383 8 18040152942593704000
15183329 4 18131070412090216193
15348495 7 8934705722609190677
15461852 350 15791730845930400035
15475509 35 12966852265411591518
15475509 84 12396569716258476863
15510800 12 11959732719898026301
15961568 22 18186518783484696213
18335252 114 18412261723111226684
190975 80 10015578402668209529
20567600 254 18187364341879557403
20721686 124 18334288730425261795
21033648 29 18262234555581507016
21344244 246 17560533798299107254
21521239 73 17275112712794394110
21637258 2 14117802388265846579
21859007 373 18336255808720251528
221357 26 18273497862038095808
23576562 1 18195253440930504132
2838139 119 18408882962491539641
335352 9 18342464751419534628
4073 2 18113340804515232635
465052 167 9943805582152139474
474113 269 18267868286270812990
504579 68 17632857500231671337
59755656 215 18410013217089005913
8863177 126 10663811993131542913
999808 66 11815897864669616229

> <PUBCHEM_SHAPE_MULTIPOLES>
510.07
21.73
2.66
1.35
28.45
0.22
-0.23
-12.09
-9.36
-2.39
0.05
0.06
0.15
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.343

> <PUBCHEM_SHAPE_VOLUME>
293.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2333
  -OEChem-09031415243D

 34 36  0     0  0  0  0  0  0999 V2000
    3.9515   -0.4876    2.7594 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.1490   -2.9447 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.0255    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    2.7104    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.5951   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.6146    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.7961    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.0313    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -1.1398    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    2.3489    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    1.4744    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.8190   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.9219    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -2.4438   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    3.0441   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -3.1408   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -3.4450   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.8135   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.5462    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    0.0315    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.2990   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.0920   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    2.2322    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    3.0046    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.6419   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -2.6719   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    3.2178   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    4.0103   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    2.4339   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -3.9415   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -4.4796   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.1224   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.6485    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.8110    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2333

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
7
17
5
4
16
6
14
13
8
2
11
3
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.18
11 0.57
12 -0.15
13 0.09
14 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 0.11
21 0.11
22 0.08
25 0.15
26 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.57
5 -0.53
6 -0.09
8 -0.04
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 15 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
5 3 6 7 8 9 rings
6 13 18 19 20 21 22 rings
6 7 9 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000091D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4936

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18113892745485831043
10319926 262 18127100105914820650
10366900 7 17275103886826491640
11582403 64 16910824641598069392
11725454 13 17128418027094580896
12160290 23 18341335565324809211
12236239 1 17894352163883575536
12346177 29 18272360980089216181
12403259 327 17913175755933035336
12500047 106 18340482279397130024
12553582 1 18194409020184614403
12714826 92 18268169688861081147
12788726 201 18189623906894094963
13140716 1 18124316262484624299
13726171 33 18196681637831754200
14178342 30 18338218445275232786
14223421 5 17983568899255950576
15042514 8 18337959016845908019
15842332 3 17822010934421025374
16752209 62 18409727374368055471
16945 1 18339923822427789339
17804303 29 18271250529153395899
20511986 3 17822278090235747180
20600515 1 18272934886600019240
20642791 178 17328891801861317884
20905425 154 18200042741640284830
212916 134 18198046002701321937
22907989 373 18187925127464835269
23184049 29 18124027090404201521
2334 1 17691686014850039779
23419403 2 13610536269615945023
23557571 272 18131072662278571800
23559900 14 18201721705107623500
23598288 3 18114197336250893417
23598291 2 17749396987520646220
314173 41 17472704001749501739
465052 167 17970371384737927571
5385378 56 17908425758527891825
57527295 17 16843051797049686756
59755656 215 18272093752083476871
602551 16 18413666911982916506
77492 1 17822010917230756136
81228 2 18196935698247687099
90525 40 18187647964234349233
9709674 26 18131640005888455222
9862522 239 17897993656269340317

> <PUBCHEM_SHAPE_MULTIPOLES>
447.03
8.21
3.34
1.92
3.99
1.16
0.28
-0.44
0.17
-5.53
0.4
4.06
-0.09
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.884

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2327
  -OEChem-09031415243D

 33 33  0     1  0  0  0  0  0999 V2000
    1.4238   -1.8277    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    0.1872   -1.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -2.0412   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.1184   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.2437   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.6937   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.8841    0.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -0.2558    1.7817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    0.6931    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    0.5547    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.2784    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1483   -0.7024    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.0802   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.7046    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -0.3340   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.8119   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.5952   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.3370   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.1143    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    1.6223    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    1.3688    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    1.4778   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    2.6900    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    1.7337    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5057   -0.0722    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.4264   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.4983   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    0.1252    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.2677    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.6018    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -0.1604   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.9201   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.1389   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2327

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
26
17
19
82
56
58
46
48
86
89
6
7
54
85
61
95
4
69
15
27
59
13
64
36
45
91
31
55
83
60
22
57
50
11
20
10
80
42
5
2
63
3
75
96
18
14
76
53
92
12
29
8
30
37
72
68
73
52
51
93
25
62
78
32
34
87
66
49
98
38
39
81
65
67
99
90
74
33
97
9
70
84
24
28
79
88
94
21
71
16
47
77
35
23
41
44
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.14
11 0.33
12 0.08
13 0.57
14 -0.15
15 0.28
16 0.08
17 -0.15
18 0.08
2 -0.68
22 0.36
23 0.15
24 0.37
27 0.15
28 0.36
29 0.36
3 -0.53
30 0.45
31 0.4
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.64
7 -0.42
8 -0.99
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
6 10 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
38

> <PUBCHEM_CONFORMER_ID>
0000091700000001

> <PUBCHEM_MMFF94_ENERGY>
32.7592

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.327

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17489872652483647537
11287383 113 17385449850954774320
11471102 20 18409448089792848504
12107183 9 17624427372154716777
12236239 1 17703796911733107488
12507557 5 10303814280904902131
12596602 18 16200430281902424883
128620 24 16225765224740094785
13760787 5 18343304769048764409
13836976 161 18410578409574382462
14573314 32 18040710342990430301
14576447 43 18343866602468788348
15188451 53 14332829531531401421
15242433 33 18342176678291817471
15375358 24 17676202490138578025
15477762 27 18411703158567282256
17834072 33 18131066069593176901
19489759 90 15195571191431226761
200 152 18272369763397719273
20281475 54 18202278117529970099
20645477 70 18410288090806672639
22289505 5 18041270011198765692
23402539 116 15285356249397035203
23402655 69 18408603647530035332
23557571 272 17095234796312070349
23559900 14 18269268122394453096
23596394 208 17968086482899056791
2871803 45 18260544493991455856
29717793 49 17847063276637284517
3060560 45 18334294279964956910
42 15 12031790275064456777
42630746 31 18343297102869939688
465052 167 17846781836083265159
522135 26 18413106165057625864
5281201 14 18113618958653794940
542803 24 12829489238234117277
573450 72 16988846068889181369
77779 3 18411139134423800057

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
12.91
1.52
1.03
10.16
0.31
0.04
0.99
-2.97
-1.9
0.05
1.36
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.204

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2318
  -OEChem-09031415243D

 45 46  0     1  0  0  0  0  0999 V2000
    0.0702   -3.8384    0.6074 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.8800    1.3592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -3.0182    2.3451 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1956   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.8376    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    2.2472    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.2475   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7402    0.9777    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -0.3034   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    3.5291    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    3.3948   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.8737    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.8859   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    3.3968    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -2.0576    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -2.0697   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.6556   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.6850    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0427    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.7546   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.4290    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.0771   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.7812   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.2875   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.6394   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.2333   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9837   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.9857    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    2.2611    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    3.4507    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    3.7113    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    4.4119   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    4.3501    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    3.3541   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.4134    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.4358   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    4.2571   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    3.4649    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -2.5347   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -3.5774   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.0851    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.1556   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -1.0556   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.9571   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.5822   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2318

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
29
217
294
7
196
176
236
170
189
38
163
165
232
264
72
332
82
156
126
135
75
207
408
40
39
446
372
218
21
325
448
416
376
119
387
105
55
227
91
74
330
66
214
100
386
151
160
120
179
331
289
194
133
253
247
371
182
255
382
336
276
430
63
230
175
429
373
244
377
257
19
324
8
292
410
209
210
246
438
447
313
414
25
370
254
273
124
310
110
159
157
164
106
441
356
389
152
251
26
318
93
277
335
321
193
353
50
153
13
354
198
327
283
178
242
375
391
260
85
203
223
215
183
107
269
31
328
282
149
219
121
12
123
439
369
142
240
118
404
388
306
92
167
1
280
155
158
425
437
16
392
427
140
281
293
132
122
444
101
139
384
350
278
71
211
322
53
405
367
166
130
366
36
88
252
186
275
383
221
195
34
357
287
67
148
141
109
202
226
412
398
329
187
326
421
95
81
103
443
397
298
344
83
307
337
343
190
341
345
270
154
206
44
316
258
45
65
200
434
229
365
359
317
312
302
285
15
440
185
295
423
79
402
6
432
314
265
323
433
346
288
399
311
420
197
243
415
268
69
409
267
417
56
125
33
168
49
422
137
4
250
169
231
171
300
47
20
406
145
445
201
338
27
411
266
192
14
220
436
419
245
134
52
43
249
431
234
368
238
272
68
274
24
308
41
319
225
177
358
89
347
291
333
355
199
3
213
339
97
248
42
237
271
297
403
262
380
235
290
233
396
320
364
174
239
94
48
115
379
299
181
146
360
114
32
144
9
351
138
428
241
418
61
315
98
363
87
147
401
11
30
80
390
256
393
188
78
23
259
150
349
77
51
305
57
161
304
58
86
191
413
18
128
162
116
340
303
301
442
449
117
111
60
54
35
127
309
381
17
172
96
10
76
395
216
84
136
104
143
46
131
342
28
407
108
205
374
129
334
173
113
64
70
348
2
222
228
184
435
424
73
204
352
112
362
22
59
385
284
62
296
37
378
361
279
180
224
261
99
400
263
102
208
212
286
394
426
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
11 0.27
12 -0.15
13 -0.15
14 0.28
15 -0.14
16 -0.15
17 -0.15
18 1.16
19 0.63
2 -0.34
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
29 0.36
3 -0.34
35 0.15
36 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.9
7 0.27
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 cation
1 6 donor
6 20 21 22 23 24 25 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000090E00000005

> <PUBCHEM_MMFF94_ENERGY>
50.7319

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17770476932498381575
10764073 3 17977709456496062803
1100329 8 16392404659909244305
11578080 2 16485822852944549338
12156800 1 16409228566909884541
12539773 59 16266316527832856615
12553582 1 17977675534374885509
13122387 1 17690282607946679276
13402501 40 18270967812873394004
1361 2 15747247143031682231
14114211 68 17540575359534680135
14251751 93 18340205194124792349
14251757 17 17771636654549609910
14251757 5 18263950807448696518
14765038 42 18056780744659890696
14931854 50 18337670806552869165
15322534 239 18192159196198479046
17859628 97 18265337214081013761
19930381 70 17404294595697684351
20600515 1 17317017441517458268
21141583 151 18270122305774955424
23558518 356 18337672026413731997
23559900 14 18271798086034439744
3298306 158 18046908169619279221
445580 42 18113903792516256354
5309563 4 17257940819043038855
57091435 65 17759808035343058139
57527585 103 17753332268464753243
58250162 1 18122329195311092552
7226269 152 18334289847769931210
9709674 26 18268710683047375156

> <PUBCHEM_SHAPE_MULTIPOLES>
475.95
8.08
5.2
1.36
5.34
1.49
0.19
1.54
-1.88
-2.6
1.11
-0.29
-1.39
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.846

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2315
  -OEChem-09031415243D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3624   -2.7842    0.0617 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.4159   -0.4424 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    3.3031    0.6950 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    2.1233    1.2521 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.4991   -0.8468 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -3.8311    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -2.9262   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.6741    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.7923   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -2.3659    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.0540    0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -0.1290   -2.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.0292    0.8258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5951   -1.3080    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.0926    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.9877   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.4097   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.0359    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.2727   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    0.9507    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0919   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    2.1949    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -0.1997    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    1.3654   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4231    0.8012    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    2.3663   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    2.0842   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.8762    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -2.6981    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.9880    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.9520   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -0.8412   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.3702   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    1.9954    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -1.1949    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.5966   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7604   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -0.9255   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    0.5818    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    3.3651   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856    2.8636   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2315

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
7
6
3
8
9
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 -0.91
11 -0.87
12 -0.98
13 0.72
14 -0.01
15 0.1
16 0.14
17 -0.15
18 -0.15
19 -0.01
2 1.45
20 -0.14
21 -0.14
22 1.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 0.42
3 -0.34
30 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.42
38 0.42
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.34
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 10 11 13 14 15 rings
6 14 15 17 18 19 20 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000090B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.9636

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.898

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545880430320570523
10693767 8 17916022343787285798
11578080 2 18262525930668909892
11595378 159 15864059936918293605
11796584 16 12607398880640451509
12403259 415 18410300241511544963
12596602 18 14634880755526890445
12730499 353 18335989684061567131
12769317 202 18338786819983163241
13402501 40 18335700516440018893
13540713 4 18055363680730569626
13944108 23 17978230457282584565
14790565 3 18409451388523365269
15099037 51 18412545400957994454
15183329 4 18272655597660759537
1601671 61 18335699390815208623
18335252 114 18268701728404449877
20715895 44 18341607135811789800
21033648 29 18337950194228545880
21279426 13 18338798905583122054
21307412 95 17844835645211580422
21709351 56 18341603794659341535
21859007 373 18335970996390284896
221357 26 18341609287870180965
22393880 68 18343016701223576911
23559900 14 18273215326868750498
2838139 119 18410285887905038503
314194 84 8142074356717996785
3178227 256 18337399248819239931
3298306 158 18411139117170259783
335352 9 18410856547435662286
350125 39 18336827502630682892
38695281 34 18201718419115348791
474 4 18411135814783027259
495365 180 17632007658988693456
5104073 3 18114745911729341729
5283173 99 18269833267065333571
59755656 215 18338801108890782359
6138700 20 18267305331310144350
633830 44 18341602746376110911
7808743 9 18190738841702061809

> <PUBCHEM_SHAPE_MULTIPOLES>
503.1
13.15
3.52
1.07
10.75
0.87
-0.28
-8.06
-2.29
-1.09
0.31
-0.57
0.01
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.81

> <PUBCHEM_SHAPE_VOLUME>
281.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2310
  -OEChem-09031415243D

 24 24  0     0  0  0  0  0  0999 V2000
    2.4239    1.8527    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -2.5977    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.3644    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.3527    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.3638   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.0460   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.7122   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    0.3930    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9945   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4213   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.2396   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3592   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.4440   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.1183   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.8208   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.6798   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    1.7377   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.3222    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.4503    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.3444    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.2792   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.1833    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.0354   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.6161    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
6
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.57
2 -0.57
24 0.37
3 -0.49
5 0.06
6 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000090600000005

> <PUBCHEM_MMFF94_ENERGY>
26.0906

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008866323974140
12138202 97 17313669359980898579
12897270 3 18409164411603494589
137420 1 12940229721242403437
14128692 85 18201148837462942103
14817 1 15952111907540638810
15219459 28 17677625317998269819
16945 1 18411130303817792351
19021347 11 18410569625970798343
20645477 70 18339353086015516207
20653091 64 18198910218624235450
21040471 1 18193838373628407420
21922407 69 17774174395994879339
23211744 41 17604133909284513717
23552333 60 18202563947513770275
23552423 10 18339923714779274407
241688 4 17690559680608149058
2748010 2 18265060308711622590
29004967 10 18334859372785279425
5084963 1 18202566155042629216
528862 383 18409157814243642347
528886 8 18265604558351121677

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.47
1.98
0.91
1.93
0.84
0.34
-0.53
-0.21
-1.51
-0.12
0.33
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.559

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2284
  -OEChem-09031415243D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.5473    0.3707    0.2496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    2.7033    0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.8841   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -2.5594    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.8066   -0.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1730   -0.5082   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.3415    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.1882    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.0015   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2456    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.6944   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.7277   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    0.5194    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.0326    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -0.8486   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    0.3970    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.1495    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -2.9637   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.2049    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5948   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.6176    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.9245    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -2.4518   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.1136   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.1066    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.5802    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
19
10
16
14
8
18
13
3
4
15
20
21
11
5
1
12
9
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.18
2 -0.65
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.99
5 0.14
6 -0.14
7 0.06
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000008EC00000002

> <PUBCHEM_MMFF94_ENERGY>
30.1731

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18261404389473032853
12326174 3 17968363607300698338
13538477 17 18060414742221539623
14289901 80 18261122923771877435
15775835 57 18270967975982060573
16945 1 18411127052401013598
17357990 137 17702408185433880377
18186145 218 17749104457746384705
19026448 4 17967534563128481435
19765921 60 17913207838764028137
20339313 130 18339646616247994986
20559304 39 18271810090124322195
20645476 183 18201720695347379631
20671657 1 18412549829063599198
21041028 32 18266740173373858584
21296965 67 18046343037690271250
21501502 16 18271801371979469487
21524375 3 18055074517271892620
2255824 54 18410296899811126374
22854114 111 18340488966809052441
23419403 2 17552876738797768872
23552423 10 18342733052713819967
23557571 272 15482394157875624961
23598291 2 18055933008013956955
2748010 2 18049421670405942518
305870 269 18338793549970121136
3286 77 18041000583842534227
6049 1 17749382625355684791
6992083 37 17913492341682210851
7364860 26 18413670210196072178
81228 2 17398394131224610010

> <PUBCHEM_SHAPE_MULTIPOLES>
273.26
5.55
2.36
1.08
4.97
0.31
0.16
-0.01
-0.52
-3.22
-0.04
0.15
0.15
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.039

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2230
  -OEChem-09031415243D

 24 24  0     1  0  0  0  0  0999 V2000
    2.1139   -0.8960    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.1647   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.6669   -0.3798 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5257    0.3879    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.9044   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.7206    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.3621   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.5713    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.9034   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.2848   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -1.1207    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.1091    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5339    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.5449   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.4401    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.4138    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    2.1728   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    2.4794    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.6745   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.7394   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.2947    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.1306   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -2.0967    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3526    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.71
11 0.28
18 0.15
2 -0.57
3 -0.81
4 0.27
5 0.41
6 0.14
7 -0.12
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000008B600000001

> <PUBCHEM_MMFF94_ENERGY>
18.295

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18335414673312483634
12932764 1 18410023138590294060
13380535 76 18127408956496110207
14128692 85 18408323280892036492
14325111 11 18410295791783183088
16945 1 18268718211950841877
20871998 184 18131630080034560703
21040471 1 18126572219294012089
21501502 16 18411422829745615360
22445834 79 18189053097034295562
23402539 116 18129367216939184245
23463225 33 18410013208520274294
23552423 10 18260831513881682950
2748010 2 18341045315297448061
3248919 1 17560806498029461420
369184 2 18412262822237790937
75552 356 18341609261646215850
8030462 33 18261683665521303636

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.84
1.9
0.69
2.61
0.03
-0.01
1.89
-0.33
-0.95
0.04
0.03
-0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.51

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2227
  -OEChem-09031415243D

 28 27  0     0  0  0  0  0  0999 V2000
    2.5796   -0.2815    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.2925   -0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.1801    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    1.0666   -0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    1.1326   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -1.1124    0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    0.5411    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.4664   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.9110    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.8783   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.1098    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.0847    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.1176    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    1.4573    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.0279   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.3693   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.3569   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    1.6580    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289   -1.3407    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.6226   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -2.1161    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -1.0668   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.0813   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    1.9539   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    2.0800   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.9914    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -1.1554    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.9878    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2227

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
89
2
102
6
38
80
12
101
83
59
14
75
72
106
45
36
53
77
3
97
73
17
52
103
48
79
21
71
4
88
49
95
61
99
51
84
11
5
86
40
93
69
43
20
65
70
39
98
57
63
42
108
29
32
100
34
33
68
60
81
16
24
90
96
22
15
85
10
35
67
76
19
91
58
62
56
92
64
55
66
50
9
7
82
54
8
107
104
78
105
44
47
25
37
26
74
41
46
27
30
18
28
94
13
87
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.7
10 0.25
11 0.55
12 0.55
2 -0.7
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.85
4 -0.85
5 -0.85
6 -0.85
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 donor
1 5 donor
1 6 donor
4 1 3 4 11 cation
4 2 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000008B300000001

> <PUBCHEM_MMFF94_ENERGY>
28.4366

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16805322184918683231
11062470 55 12319739171886299407
11401426 45 16200428061620356849
124424 183 18130785668331981361
13675066 3 18201716275382699131
13690532 89 18343021086110606514
14123238 8 18335421295988309460
15242433 33 18412546531109107582
17834072 33 18338517555186830140
17834072 8 18342176630968023708
17834076 25 14764633027202966340
18342897 14 18343021090479576225
190213 19 16805322201581639694
20645477 70 18411983534011643078
20719005 15 18410855464650079842
22485316 2 18413105087068346314
23402539 116 17346591963842686133
42 15 18409449176213865494
42788 4 18410292514474995533
522135 26 18410292510834084508
6430166 295 18343299249810034661
77779 3 18335421300246366373

> <PUBCHEM_SHAPE_MULTIPOLES>
217.07
11.04
1.15
0.64
0.04
0.01
-0.01
0.12
0.19
-0.02
0.01
0.01
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.905

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2206
  -OEChem-09031415243D

 26 27  0     1  0  0  0  0  0999 V2000
   -0.7476    2.5568    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.1996   -0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.8522   -0.0876 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6144   -0.2849    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.0131   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.4035   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.0522    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.9401   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.1100    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.0486   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.2075    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.8655   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.3906    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3540    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    1.7548    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -2.1966   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.6711   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -2.8444   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.8535    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -1.6335   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.4944    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    2.0021   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.0261    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.6701   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -2.3370    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.4964    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2206

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
2 -0.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.49
4 -0.04
5 0.12
6 0.62
7 -0.14
8 0.37
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 6 7 rings
6 5 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000089E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.083

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337673147515720944
11132069 177 18201431510656328986
12032990 46 18409455803496232675
12251169 10 18272368702313813658
12932764 1 17989197162145127970
13221675 6 18410576193028612750
13380535 76 17979632334575856541
13581323 91 18272650151452272190
14144814 61 18410855430321905666
14325111 11 18409168788022181704
14993402 34 18271523195447640191
15076042 46 18268710519579940665
15309172 13 18201444649019446091
15375462 189 18338519758610730011
15375462 478 18407759235426698727
15442244 35 18120089473225193658
15490181 8 17621315741236925853
15669948 3 18272085036951391494
15775835 57 18413395336573520080
16945 1 18341604906696986300
19422 9 18335708221326153970
200 152 18336816555064688863
20510252 161 18131636646981553609
20559304 39 18408887339131727464
20871998 184 18272088266819441631
21267235 1 18409177618380237122
21501502 16 18335987458793721408
22445834 79 18335699412453861346
23402539 116 18202273710988489823
23419403 2 15259955375149121071
23463225 33 18409451379510943863
23559900 14 18267858390116841802
25610 137 18261679258700319400
2748010 2 17908986500234717326
3312278 4 18334014982114678649
465052 167 18267315416278509683
5104073 3 18409448059780923256
53812654 25 18342736359838326119
57096353 35 18334862765772501014
7364860 26 18341896342051386180

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
6.01
2.01
0.75
0.73
0.46
-0.07
-1.24
0.77
-0.53
-0.16
-0.04
-0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.654

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2200
  -OEChem-09031415243D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.2837    0.2194   -0.0834 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4068    0.4826   -0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    2.4043    0.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    0.9937   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.3200   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.9181    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    1.0037    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.1853   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    2.3232    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.9458    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.8532    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.9194   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.0833    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.0004   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -3.2466    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -3.3128   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -0.0575    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0262   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -3.9764   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.9973   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    1.9282   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.4594   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.4673    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.9489    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.3353    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    1.1752   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    3.1817    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    2.3627    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.4007   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.3015    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -1.4190   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.9090    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    2.8080   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -3.7633    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -3.8812   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.8585    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    2.8476   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.0614   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.0176   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2200

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
34
33
14
38
23
24
12
41
27
20
10
19
26
25
28
29
31
11
40
37
21
5
22
4
8
9
17
18
32
36
13
15
6
35
3
30
2
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.84
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.82
20 -0.15
29 0.4
3 -0.7
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.43
5 0.44
6 0.51
7 0.37
8 0.1
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 donor
3 2 3 5 cation
5 2 3 5 7 9 rings
6 10 13 14 17 18 20 rings
6 8 11 12 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000089800000001

> <PUBCHEM_MMFF94_ENERGY>
74.5241

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18187097148023092234
10922049 32 18410575067594109465
12160290 23 18048849056502071215
12173636 292 18339916103876193156
12553582 1 17400921290029302386
12592029 89 18264769869985132730
12714826 92 17983871256906498800
12788726 201 18048304836785314826
13681431 1 17475495197646269335
14251757 17 15338824400349351229
15295992 7 17988639752478369272
15309172 13 18334288743283101053
15906896 17 18339075024646320398
16752209 62 18269543008901815962
18222031 100 11674888787598081672
18785283 64 18191873322921835442
19591789 44 18410290293982236747
19784866 9 18128252277372208209
200 152 10807935959809516648
20028762 73 18201154481551506087
20567600 347 18339362968186527335
20602899 9 18059864986122711178
20645476 183 18410008862292978188
21033650 10 17559421122454461568
21041028 32 17396429771765017043
21421861 104 17835809594949413089
21524375 3 18411129221480888829
22224240 67 18412265052064478121
22907989 373 18050289463873337381
22956985 138 17826789235936469875
23366157 5 17903363606534193993
23419403 2 17761820253302107427
23557571 272 17764286728729736736
23598288 3 18194686097425615334
25147074 1 17896309398235420384
2637199 183 18408889503663544840
3084891 72 18343018852933795856
3091708 16 9194939220385557419
458136 41 18267874891080454225
469060 322 13191179214355487592
474 4 18339079268385108769
474229 33 18409168844326105619
5845 1 15899761959829348323
6138700 20 17980765939934018966
633830 44 18271807856878985333
7364860 26 17981885242438018839
7832392 63 18261954171679580580
81228 2 17904457942583979641
81539 233 18266171738958008565
8272917 22 18195529177793976905

> <PUBCHEM_SHAPE_MULTIPOLES>
396.65
7.39
4.25
1.11
2.45
4.71
0.04
-7.45
-0.26
-2.45
0.15
-0.02
0.44
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.885

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2178
  -OEChem-09031415243D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.0421    0.3132   -0.4266 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8974    0.0313    1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    1.2926   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.1247    1.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.4984   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.1350   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.3971    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    0.1827    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.5242    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.3596    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -1.1165   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.8299   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    1.5822   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.7243    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.7001    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.9831   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -1.9250   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -2.3129    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    2.3120    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.8421   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.0024    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.0965    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.0206   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.2921   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -0.8294   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.2023   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.6821    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.9895    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    2.4872    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    1.6354    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.9099   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -2.8147   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -2.3904    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -2.2668   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -3.2351   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.7303    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.5141    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2178

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
21
65
55
54
28
57
13
70
77
45
52
23
35
30
39
67
48
76
72
26
32
75
73
33
27
4
24
46
60
14
22
19
66
44
69
6
29
31
51
71
38
1
15
56
9
74
40
58
25
34
37
8
62
53
36
5
47
49
10
68
50
41
3
7
61
42
59
2
18
43
17
63
11
20
16
12
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.21
10 0.41
12 0.21
13 0.16
14 -0.15
15 0.14
16 -0.15
17 -0.15
2 -0.62
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
36 0.4
37 0.4
4 -0.9
5 0.63
6 -0.14
7 0.22
8 0.14
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 4 donor
3 2 3 9 cation
3 2 4 10 cation
6 1 7 12 14 16 17 rings
6 2 3 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000088200000015

> <PUBCHEM_MMFF94_ENERGY>
62.0761

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408882927752090523
10465860 250 17346598577511917552
10498660 4 8070034358533696798
10616163 171 18341333391576031046
11578080 2 18046035376578279333
11769659 78 18341607131537576902
12236239 1 18333734645810982849
124424 183 16917062244182115241
12553582 1 17895184489621582218
12596599 1 17967528021228924347
12633257 1 16414924187555516675
12670546 177 17095251353875219798
13167823 11 18413390947248870718
13551218 46 18341898472202476639
13583140 156 17489008436270492648
13675066 3 17846495928779380272
14251751 93 18115019706450055549
14289901 80 18058160803371709976
14350558 41 18343867731871211446
14420673 8 18126294038684331558
15209289 33 18040157309683692883
15375358 24 15698002915983024128
15653759 3 17274545433408254713
15848702 151 18333733506964037438
16752209 62 18267847524123811647
17804303 29 18272933816825231157
1813 80 17676211251560658340
18186145 218 16950278546159843072
19049666 15 16700922426206111317
19141452 34 18411136892308199917
19422 9 18335706082590715557
20279233 1 16271932627068975853
20281475 54 18410854373876092900
20291156 8 18335415760055137238
20645477 70 17968931027940606319
22646028 28 18335136531087859502
22854114 59 11815895652402411898
23402539 116 17749100072458317792
23503958 8 18342737455234640091
235170 7 14346080767880145082
23559900 14 18059851753993123560
23598291 2 18260835916133815821
4028521 119 8574716801347694175
449060 23 18187358822767239724
465052 167 18120665884076080075
5104073 3 18342172259102702090
58051976 100 18411984650032811364
633830 44 17022906752325577196
9981440 41 17254557617364533841

> <PUBCHEM_SHAPE_MULTIPOLES>
350.51
8.63
2.14
1.12
4.1
0.78
-0.09
3.45
-0.77
-0.37
0.37
-0.07
-0.14
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.124

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2170
  -OEChem-09031415243D

 38 41  0     0  0  0  0  0  0999 V2000
   -2.3797   -3.7674    1.4815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.7330   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.2475   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.9188   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.5934   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    2.5597    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.5973   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.4847    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    0.5778   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.7578   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -0.7258   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.3956   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.2047    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.4684    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1043   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -2.7915   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.8620    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -3.5230    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    2.0178    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.1731   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.7348    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    0.6413    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    3.2856   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    2.9181    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.4149   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.1777   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.8824    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    3.4917    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.1893   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.0970    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    1.8601    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.9690    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -3.3114   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -4.6076    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    2.8894    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.0250   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    2.3756    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298    0.4263    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2170

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.41
11 0.09
12 0.08
13 0.18
14 -0.15
15 0.08
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
3 -0.79
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.9
5 -0.63
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 cation
1 4 donor
3 3 5 10 cation
6 11 12 14 16 17 18 rings
6 13 15 19 20 21 22 rings
6 3 4 6 7 8 9 rings
7 2 5 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000087A00000001

> <PUBCHEM_MMFF94_ENERGY>
81.1782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18411706525347252807
1100329 8 16970837988013165920
11370993 70 18412540998605908249
12035758 1 18266742578993310371
12422481 6 18120403053262219579
12553582 1 17401208266695309598
12643181 29 18410013201207226006
12788726 201 17755587384087805034
13052359 8 18260543467869045883
13140716 1 18121507018453926481
13583140 156 16805599304261154537
138480 1 17474669451402612223
14787075 74 18202557406606126185
14955137 171 17616815431496975963
15295992 7 17988072404779032640
16945 1 18337687380979298334
19591789 44 18266459815120046510
20510252 161 18270681011957563385
20567600 347 18260829237839257667
20832881 197 17840317618492954622
21041028 32 17686059796016959931
21421861 104 17688877436318286184
21524375 3 18340764845279592972
22182313 1 18128836285866559118
22907989 373 18120387702389376085
22956985 138 17243575283362731843
23419403 2 17269805395536022783
23559900 14 18411985759141767092
23845131 108 18263934241981388457
25 1 18270116803721343964
2748010 2 18269571574924383294
3091708 16 9339897712394577019
3380486 145 17331669657986277063
352729 6 18339083794958736060
4340502 62 18337395950928012217
474 4 18341891857536102829
5104073 3 18122071901644369633
5283268 108 17831033672762416331
58807428 26 18337665309147769056
6138700 20 18054509111167059286
633830 44 18201714007688011652
7364860 26 17980478962449483191
81228 2 18044092594880237499
84936 182 18126845988893672184
90316 7 17763464311027432442
9709674 26 18271524299148720716
9981440 41 18200578285443917290

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
7.28
4.28
1.1
3.16
3.36
-0.07
-5.14
-1.03
-3.95
-1.34
-0.11
0.3
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.235

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2165
  -OEChem-09031415243D

 47 49  0     0  0  0  0  0  0999 V2000
   -7.0142    0.1866    1.3564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -2.2774    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    1.5340    0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -1.4968   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.9606   -1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.2260    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.8691    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.5324   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    2.5814    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.6768    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6886   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.0740    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    2.8837   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.6368    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -2.8943   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.3426   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.0866   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.2394   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.9461   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.7011   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.2783    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.0481    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    1.8211   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -1.1495    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996    0.0154    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1929    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.0258    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.2721   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.8035   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.4530    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.5697    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.2482    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.2552   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    3.6385   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    2.7881   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    2.6273    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.8192    3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.5668    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -2.3649   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.6917   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -4.0300   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.6606   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -2.2001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.9574   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -3.1668   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    2.6662   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.9622    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 45  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2165

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
80
61
119
54
111
67
110
114
78
55
134
133
107
8
46
101
18
50
102
24
122
92
113
64
100
98
79
131
82
118
68
65
87
103
63
35
71
116
89
84
13
57
93
30
129
17
95
48
121
60
77
69
120
99
40
88
29
112
73
20
83
2
11
85
22
104
59
123
109
94
42
125
128
96
117
47
49
62
81
127
126
108
19
72
15
56
106
58
16
130
66
9
124
25
115
53
132
31
51
34
36
45
74
97
4
5
41
39
70
86
6
32
28
75
7
14
3
23
10
12
91
90
37
26
27
52
43
76
21
44
33
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.15
11 0.1
12 0.08
15 -0.15
16 0.1
17 -0.15
19 0.31
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
25 0.18
3 -0.81
32 0.15
39 0.4
4 -0.6
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.15
47 0.15
5 -0.62
6 0.41
7 -0.14
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 cation
1 4 cation
1 4 donor
1 5 acceptor
6 18 19 21 22 24 25 rings
6 5 16 18 19 20 23 rings
6 7 10 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
0000087500000001

> <PUBCHEM_MMFF94_ENERGY>
84.7144

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339932622863615452
10319926 262 17750498612145744400
11045977 3 18262236612759727519
12035758 1 18267844152812114866
12236239 1 15625646216407665079
12422481 6 18116131398879688552
12616971 3 17989200417873036199
12925494 130 18267298725861803617
13533116 47 18341900662703745825
13583140 156 17169524390422684950
13955234 65 18342457006697448362
13965767 371 18192968600381679904
14068700 675 12173974656994437348
14251764 75 18127971030182057048
14341114 176 18336831896445276850
14341114 328 17458904958631486993
14790565 3 17758131662352863629
14955137 171 18200596874532229926
151778 21 18341327885738803992
15183329 4 8070034359419764187
15806764 133 18196376909516377558
15961568 22 17676777555884051380
16126227 98 17977671141045796140
1768 85 18271801358503717649
17844677 252 18337680702706027593
1813 80 16153432766128628749
18785283 64 18408603660995153542
1979834 28 18335985345443296189
21033648 29 17913467083005858547
21049683 271 18265626377571541118
21065198 57 18264490590148523807
21365058 113 17629223536565102278
21792934 111 18187650164170455273
21792961 116 18122628254655085662
21859007 373 16950832619534248501
22122407 14 17632308848028895425
23559900 14 18115589240693947287
350125 39 18409172099769112174
49207404 50 18335419079869665134
5104073 3 18261954042587650769
5252454 2 18128527348805679992
6287921 2 18409450288826796918
6823239 73 18113901507688710572
7495541 125 18187650137704488158
7808743 9 17905326578857260460
960060 61 11599730605387636952

> <PUBCHEM_SHAPE_MULTIPOLES>
495.55
13.01
3.5
1.58
14.45
0.41
0.38
-3.43
6.03
-5.7
-0.35
-0.77
-1.41
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.505

> <PUBCHEM_SHAPE_VOLUME>
276.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2153
  -OEChem-09031415243D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.4586    2.7181    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.5249   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.4090    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.6039   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.2470   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.9780    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.5796   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.7838   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    1.4926   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.8370   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -2.8565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.1905    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.1491    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.2150    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -3.1483   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -3.3753    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -3.1481    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    2.2826    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.8410    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668    0.8410   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.2409    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.3
12 0.3
13 0.04
14 0.27
2 -0.57
21 0.15
3 -0.42
4 -0.42
5 0.03
6 -0.57
7 0.29
8 -0.24
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 5 6 13 cation
5 5 6 7 8 13 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000086900000001

> <PUBCHEM_MMFF94_ENERGY>
19.6157

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458715508146407
11206711 2 18337388365482706191
13140716 1 18410855442974673353
13380535 76 18265609892758545043
16945 1 18194682562076654244
193761 8 17834395622774169607
20588541 1 18339083662036224325
21040471 1 18410575119307686368
22802520 49 18129681698333213990
2334 1 18338797921956457219
23402539 116 18199453523539890678
23463225 33 18335419036872571426
23552423 10 18260832613519911294
23559900 14 18343306947309073902
241688 4 18410854382128424057
2748010 2 18410857684958150983
5084963 1 18130509724835564474
528886 8 18411132515625768553
66348 1 18410572864170268163

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
3.57
2.67
0.57
0.2
0.72
0
-0.55
0
-0.6
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.178

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2151
  -OEChem-09031415243D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.7605    2.3531   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.1033   -0.1081 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2204    0.0393   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.5247    0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.6701    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.6673    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1658   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.0081   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.2020   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.6422    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.1205   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.1346    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.0903   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.1648    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.0522    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.1430   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.3404   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -2.0270   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -2.2066   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -1.1457    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.3502    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.0173   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.0073    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5227    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    1.1723    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.9539   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0510    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.0756    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2151

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.49
22 0.15
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.16
4 -0.9
5 -0.04
6 0.11
7 0.62
8 0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 cation
1 4 donor
5 2 3 5 6 7 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000086700000002

> <PUBCHEM_MMFF94_ENERGY>
58.1072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133632570856232
10967382 1 18266177231946788908
11132069 177 18412262805005122377
12251169 10 18335704884120753689
12382932 28 18413110541318038321
12932764 1 17917705855234464042
13221675 6 18408885144313839854
13380535 76 18268709407737221087
13581323 91 18272651281113125550
14144814 61 18410291410990199402
14325111 11 18409731759413464248
15076042 46 18340486660263667976
15196674 1 18409167718786250144
15309172 13 18343309132339917803
15375462 189 18337113495923220395
15375462 478 18335138717184151718
15442244 35 18191864514286490938
15536298 74 18411700989518964608
15669948 3 18271241733102669302
15775835 57 18410579470093902008
16945 1 18191304866767235655
17804303 29 18341614776806333950
18186145 218 17822007597273829266
19050596 39 18333729109339415848
19422 9 18333734632424830146
200 152 18338223964387257767
20510252 161 18131357414056730305
20559304 39 18336265730051779332
20871998 184 18343865524004943759
21267235 1 18336555992131014802
21501502 16 18408605863648530176
22445834 79 18334289872996500634
2334 1 18410856594215805855
23402539 116 18201428212364156095
23419403 2 15260805323312432103
23463225 33 18408324384382140014
23559900 14 18271523092632142938
2748010 2 18270133322424046847
3312278 4 18407479963741772161
465052 167 18122637303903082739
474 4 17460602661110639612
5104073 3 18409446986186753328
57096353 35 18262241148113226262
69090 78 18339635659801915941
7097593 13 17971743381475086818
7364860 26 18269838601900232702
90525 40 18342457045193638550
9709674 26 18409454686894867754

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
6.38
2.13
0.75
1.73
0.08
-0.06
-0.21
1.01
-1.06
-0.23
0.05
-0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.734

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2148
  -OEChem-09031415243D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.0148    1.6696    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.2200   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.1561   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.5907    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.4894   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.2540    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.5115    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.2569   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.9957    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.2396   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.0101   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.2425    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.4942    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.2738   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.2359   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.7940    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -1.5067    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.7993   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.2181    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.3373    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.4380    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.3956   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.2371   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.0764   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
10
4
7
2
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 0.36
14 0.66
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.65
22 0.4
23 0.4
24 0.5
3 -0.57
4 -0.73
5 -0.9
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 14 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000086400000001

> <PUBCHEM_MMFF94_ENERGY>
41.6518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15792553189942579199
11401426 45 18333730243326761418
11471102 20 18334015016643228396
12251169 10 10519982668940016617
12500047 106 16226052227387403154
14252887 29 10880004557706176644
14576447 43 18412541020307623998
14911166 2 18260833704547261898
14943859 89 14707208816328930449
14993402 34 18343585148465955678
15775835 57 7997967968518394683
18186145 218 17894347795790922961
200 152 18413670201379251800
20201158 50 18260551116815429627
20361792 2 17846771936368523477
20645477 70 18114743741880001786
20671657 53 18408887308819160052
21119208 17 18408324392961629047
22485316 2 16702304537690933814
23402539 116 18201721721723113636
23402655 69 18260825964884312981
23557571 272 16917074321756784912
23559900 14 18337393842183336248
25 1 17676201351539916291
2748010 2 17975993268894015842
4028521 119 16226034583978145271
42 15 12751242505906813507
57096353 35 18339375123017802172

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
8.37
1.25
0.97
3.34
0.18
0.13
-1.3
2.66
-0.68
-0.18
0.61
0.05
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.962

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2145
  -OEChem-09031415243D

 33 34  0     1  0  0  0  0  0999 V2000
    1.6753    0.9487    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.8786   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.9355    0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.7400    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.8005   -0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    0.2690   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.3450   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.3866   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -1.2501   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.3104    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.7683   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.8191   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.3530    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.7555   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.7282    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.3804   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.3615    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.6218   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.6085   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.7540    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.7787   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.5860   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.7036   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.2774    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    2.3401    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    2.7108   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    3.8936   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6620    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    1.3297   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.3060    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6716   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -0.4762   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -1.2797    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
7
4
8
6
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
2 -0.57
24 0.37
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.9
5 0.2
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 3 5 6 9 10 11 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000086100000003

> <PUBCHEM_MMFF94_ENERGY>
61.186

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 17973733768246796948
12326174 3 18272381905127872668
12592029 89 18337956804768639992
12725867 57 18409164385759870044
12932764 1 17131838702785249817
13538477 17 16415200126329510437
14252887 29 17969235597626276585
14289901 80 18199755898507594819
14817 1 16617285110627427940
16945 1 18339063986706807852
1813 80 17701562631359905646
18186145 218 17458058253838261109
19786989 88 18265892643446063717
20361792 2 18199756842572380902
20559304 39 16415491436570260459
20645477 70 18334849563518098263
20711985 344 17688867540961159320
21452121 199 18189614947776879482
21524375 3 17539410242371829540
2255824 54 18271816747392430255
232386 152 17095787854865865146
23526113 38 18114471062895800738
23557571 272 17385718127971803461
2748010 2 18122884470115978484
3060560 45 18194687192199599596
3729539 64 18120687797057117748
5845 1 11422125929549199940
7364860 26 18335986462250623356
74978 22 18336554850001692209
81228 2 17621888582563294360
81539 233 18117843415424321092

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
5.45
2.36
1.45
6.49
0.2
-0.18
-1.61
-0.08
-3.01
0.31
-0.4
-0.01
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.347

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2132
  -OEChem-09031415243D

 36 37  0     0  0  0  0  0  0999 V2000
    4.9514   -2.2983    0.1745 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    3.2834    0.4927 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    0.2191   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.2900    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -2.3300   -0.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.4510    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -0.6340    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.7507   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678   -0.7489    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.6337   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.4423    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.1042   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.0666   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.0318   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.3514   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.8427    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.5404    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    0.4433    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -1.3593   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.2151    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.5341    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    0.8273   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.6866   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -1.6808    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -0.8272    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    1.5273   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -0.2063   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.3555    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -1.1175    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    0.8141   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -0.9081   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218    0.1206    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    2.2060   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.5938    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -3.1209   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -2.5022   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
27
28
13
8
12
42
31
17
2
29
18
23
38
40
37
41
19
35
25
36
24
45
39
21
22
44
46
4
26
3
33
16
15
11
30
9
5
32
10
43
14
6
20
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 0.28
12 0.41
13 -0.14
14 0.1
15 -0.15
16 0.11
17 0.11
18 -0.15
2 -0.11
29 0.36
3 -0.68
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.9
5 -0.9
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
6 13 14 15 16 17 18 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000085400000001

> <PUBCHEM_MMFF94_ENERGY>
43.3516

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124314901296976470
10912923 1 17775568663018040075
11405975 8 18335423460778550923
11471102 20 18412544301925972942
12236239 1 17275101717366704343
12403259 415 18040428876271331861
12507560 40 18261109681649361773
12616971 3 17917704699814317869
13167372 99 18201724994847312065
13533116 47 18409730646932460794
13675066 3 18041000673867652641
13911852 28 18052257289657536966
13955234 65 18411979183267307640
14251764 38 18271529680717161385
14341114 176 18261117365308859368
15375358 24 18260550039095012883
15475509 35 16951107501493287488
15880784 105 18411703214270222491
15961568 22 17095809935678564636
17834072 33 18273212028101680551
17844677 252 18341055133788047357
1813 80 17773611412468008838
18222031 100 18129381510817257046
200 152 18130504158958570011
20157964 124 18413669119564483989
20279233 1 18260274040259717707
20369508 70 18335416821302683298
204376 136 18200032974752095942
20645477 56 18187082879930010789
20645477 70 18412825750816823638
21033648 29 17749658641387225461
21033650 10 14835587815442060410
21065198 57 18334859424124472411
21065199 12 18260832639163205625
21065201 7 17167579384354123225
23402539 116 18186515510808728543
23532345 1 18413389855957938392
23557571 272 17458341910067761677
23559900 14 17894355475023695030
268830 7 18272381858125903985
26918003 58 18409731746602519579
351380 180 18408039606976524769
3545911 37 18334860540784515789
474 4 18272089452325497248
495365 180 18342169003543851976
5104073 3 18335425690119727155
542803 24 17203612579762457003
59755656 215 17458342988373902787
8272917 22 18343867714627915502
9709674 26 18114471161854199755
9971528 1 17967816063036447093
9999458 23 18409449194142931734

> <PUBCHEM_SHAPE_MULTIPOLES>
366.48
12.98
2.49
0.97
12.47
1.03
-0.08
0.35
-1.28
-5.66
-0.27
0.76
-0.02
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.963

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2130
  -OEChem-09031415243D

 28 30  0     0  0  0  0  0  0999 V2000
    2.7385    0.0003   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.0029    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.7575   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -0.6961    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876    1.4563   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -0.7582   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.6971    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.4502   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.4458    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.6949   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.7560    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.2947   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.1898    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.4889   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.7931   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.2897   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -0.1841    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.7304    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.9711   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    2.0138    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4693    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.4881    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    1.1932   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    0.7089   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.7712    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.2982    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    0.5227    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.4882   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
2 0.27
27 0.36
28 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 2 3 4 6 7 9 rings
6 2 3 5 6 8 10 rings
6 2 4 5 7 8 11 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000085200000001

> <PUBCHEM_MMFF94_ENERGY>
16.7343

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17825647981172467852
12423570 1 15580846563329995619
13024252 1 17095241419262117506
137420 1 13536492669398563589
14817 1 15121569780472054275
15557651 10 17899443920321466077
16945 1 18126879116081583369
241688 4 17483951580140535845
369184 2 18187079559814750496
5084963 1 18263078975889272936
68250623 7 18194131938827123981

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
2.09
1.49
1.49
1.22
0.22
0.03
0
0
-0.36
-0.03
-0.36
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.609

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2123
  -OEChem-09031415243D

 33 33  0     0  0  0  0  0  0999 V2000
    2.7041   -0.0100    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.3397   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.3495    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.2023    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.1972    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.0051    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0048    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.1197   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.1244    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.2625    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    1.2371   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -3.6017   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.3438    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    3.6063    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.3647   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.0991    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -1.8461   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.8594    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.8184   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.0656   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.8397    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -4.4583   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -3.6972    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -3.6852   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.8291   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -1.8486    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -3.3600    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    3.6957   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    3.6866    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    4.4681    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    1.8713   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    3.3840   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.8541    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.84
10 0.37
11 0.37
12 0.37
13 0.37
14 0.37
15 0.37
2 -0.84
3 -0.84
4 -0.62
5 -0.62
6 -0.62
7 0.72
8 0.72
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
4 1 4 5 7 cation
4 2 4 6 8 cation
4 3 5 6 9 cation
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000084B00000001

> <PUBCHEM_MMFF94_ENERGY>
66.365

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834114143486745556
10967382 1 17617941769394737731
12553582 1 18122344850530683214
13140716 1 18410855417178489248
13380535 76 18123184602261687839
15042514 8 18336830796912621763
15490181 7 18123199999846200387
15490181 8 18049711919710967655
16945 1 18194682802700317862
17990270 104 17329141884774810803
19021347 4 18122343471560786034
193761 8 18410573989731255044
19591789 44 18339366240962006907
20510252 161 18342457040935269784
20645476 183 17972344835978868390
20645477 70 17325484407312567989
20711985 365 18410011039852057078
20871998 184 18272936063151253462
21524375 3 17984414148877669420
2334 1 18410855490192932864
23402539 116 18343007909319845239
23419403 2 17345170372458913777
23526114 1 17185876636361293967
23530152 11 18122626046376159127
23552423 10 17187005835014620543
23557571 272 18200043961874856604
23559900 14 18055636119571317566
23598294 1 18408037420616645050
2748010 2 18411704278820400159
305870 269 17617658756920195764
3071541 12 17042607514120053740
3071541 158 17757543432258256949
3091708 16 9204496170984931579
34934 24 18051121785807661766
352729 6 18338516313804111886
43471831 8 17832987143994344129
54173680 148 18410012134762587059
58051976 378 17980472361338132317
7364860 26 17186160310477531939
81228 2 18338797921924809059

> <PUBCHEM_SHAPE_MULTIPOLES>
278.81
4.53
4.51
0.58
3.62
0.04
0
-0.04
-0.01
-3.57
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.549

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2122
  -OEChem-09031415243D

 36 37  0     1  0  0  0  0  0999 V2000
    3.4341   -2.9810    0.1000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    2.0658    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.0114   -0.0821 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    1.0258    0.0384 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    2.9187   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    2.5379    1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    1.3262    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -1.1585    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.3853   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.8901    0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.0273   -1.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.1794    0.4048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472    0.6250    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.6518    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.2968   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    0.8150    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -1.7477    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -0.2911    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.5722    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753    0.1394   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -1.0691    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380   -2.3215   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.4472    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    1.3520   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.8433    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -1.1667    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -0.6041   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.8222   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -2.7559    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.8093   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -0.1127   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.8658   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.8325   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -0.9153    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722   -3.1577    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.5341   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2122

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
11
17
4
3
13
25
6
19
28
10
26
14
16
7
31
18
15
2
8
12
20
23
24
22
27
30
29
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.87
11 -0.98
12 0.72
13 -0.01
14 0.1
15 0.23
16 -0.15
17 -0.15
18 -0.01
19 0.18
2 1.45
20 0.37
21 -0.29
22 -0.3
24 0.42
25 0.4
28 0.15
29 0.15
3 1.45
32 0.42
33 0.42
34 0.15
35 0.15
36 0.15
4 -0.46
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 22 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 4 15 20 21 hydrophobe
6 13 14 16 17 18 19 rings
6 2 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000084A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.6369

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.988

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 13336180536189956300
11963148 33 18409440392996462307
12166972 35 17749391455549911182
12236239 1 17989208144571604755
12516196 113 18272369789172713233
12596602 18 17489877050614522635
13140716 1 18267298919239813826
13533116 47 17241036596997549082
13862211 1 18408885131038586979
13899415 154 18060142071563893144
14170010 4 18411134783975415633
14787075 74 18334577940652798859
15196674 1 18337952273287803993
15927050 60 17623284283688976308
17492 89 18122903131976343410
200 152 18343299241372970537
20028762 73 18340482249412552202
20645477 70 18338234851786864262
21267235 1 18412549803373215447
21521721 280 18201158870327171816
21641784 216 17968956192122969421
22950370 63 18412263900775631631
23402539 116 18410851040865400639
23559900 14 18336538413721006681
2871803 45 18335703793557620114
3004659 81 18114180796479848002
314194 84 18343297076994757687
34797466 226 16917073299623243696
34934 24 18410851079462382778
4073 2 18186525423503895411
46194498 28 17531245106220747349
465052 167 18131917048211249982
5104073 3 18269833112419936587
5283173 99 17751070323917371757
59682541 35 18271232911767156712
59755656 215 18335706018393527158

> <PUBCHEM_SHAPE_MULTIPOLES>
427.75
14.33
2.75
0.89
15.48
0
-0.13
6.82
-1.94
-0.28
0.12
-0.45
-0.28
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.994

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2119
  -OEChem-09031415243D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.1762   -0.2458   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.6765   -2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.4746    0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.4351   -1.9585 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220   -0.7392   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.1589    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.4399   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    1.4485    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -0.6085    2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.5293   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.0550    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.3058    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    1.7993   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    0.8582    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    2.6026   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    2.1320    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -2.3736    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -3.1140    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.0565   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.3561   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.3701   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.4601    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    1.0045   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    1.4078   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    0.5975   -3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    1.9910    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.2336    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.1155    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.6474    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1215    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.6538    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.2027   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.2888    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.5804    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.1932   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.5040    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    3.5914   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.7566    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -2.5592   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.8739    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -2.9761    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2119

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
168
166
8
267
147
295
306
327
197
55
344
154
128
165
113
220
296
319
205
270
84
117
101
239
335
336
261
225
317
214
303
156
310
348
161
111
130
196
218
339
361
194
169
36
146
89
81
362
278
129
277
354
94
157
374
299
340
221
222
152
47
355
104
112
307
102
238
289
247
118
294
363
77
244
210
72
227
153
250
300
60
253
7
298
293
302
176
273
212
163
134
54
333
246
245
288
204
232
254
276
224
372
164
107
268
125
11
103
260
313
90
92
217
58
56
330
274
234
370
138
24
143
235
282
233
100
231
139
122
201
175
206
83
93
229
15
115
279
311
105
148
291
271
162
341
316
179
110
249
63
39
320
74
66
352
27
314
366
35
136
368
350
173
209
109
28
202
140
68
34
322
32
85
126
200
120
137
228
75
50
44
158
33
30
356
19
41
31
369
177
145
364
79
290
255
20
155
189
287
51
16
226
150
248
95
193
373
219
347
198
144
108
45
281
343
86
199
208
48
114
252
171
301
305
131
332
59
337
57
184
367
259
215
211
67
116
186
203
70
25
187
365
178
216
308
43
265
106
257
42
213
292
159
91
181
99
13
124
297
329
251
88
207
326
38
78
160
191
338
243
180
359
346
312
29
358
264
275
286
315
170
22
123
21
280
190
192
304
135
121
18
127
331
284
272
12
334
73
49
263
133
119
4
52
9
188
325
149
345
242
256
46
283
357
185
223
23
98
324
1
172
14
262
342
328
97
87
40
174
71
5
76
10
82
69
318
309
141
96
269
132
236
142
321
151
230
167
37
323
349
62
237
195
61
240
360
53
183
26
6
17
351
64
258
371
353
2
80
65
241
285
266
182

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.08
11 -0.14
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.29
18 -0.3
2 -0.68
23 0.36
3 -0.9
32 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
41 0.15
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000084700000003

> <PUBCHEM_MMFF94_ENERGY>
35.6288

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17987809500987494388
11578080 2 17344937246118925683
11582403 64 17549776102827399269
12403259 327 18267853987532653578
12553582 1 15285915806869560040
12633257 1 18115850971912038656
13083527 12 17907572885011446623
13294875 104 16899330140951550940
14468879 13 17559652032395490393
14787075 74 17104538030788623300
15295992 7 17559130786616333995
16752209 62 17896051970405709469
18219364 16 17060335253774862136
18981168 100 17275388733009560308
19777482 4 16081911715952143991
20600515 1 18122908900291112547
21421861 104 17756163528454904073
21452121 199 17833841847440838755
21475661 188 17270897034837515801
22112679 90 17968955191880281163
22445834 79 16226914171251933660
23419403 2 17488483934901189043
23526113 38 17773049552724247334
23557571 272 18339370754819758219
23559900 14 18341349819767253653
23598288 3 17023187067861454613
23598291 2 16299820549716930724
23598294 1 17898886571269006319
27216 239 17916001607795469336
2803657 2 17023475268804475530
31174 14 16700644300892694751
3797600 57 18048596216531538488
4072396 5 17532102601106145129
469060 322 17056647581658475703
474 4 16987984004064647536
5283178 26 17323209547376391970
6049 1 17916889970187992750
81228 2 18338536208720608291
9981440 41 17273383176502999082

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.23
2.85
2.52
2.94
1.09
0.59
0.73
-3.42
-4.38
-0.29
3.24
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.675

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2092
  -OEChem-09031415243D

 55 57  0     1  0  0  0  0  0999 V2000
    4.5200    2.2865   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.2061   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607    1.6441   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    3.0592    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0602    1.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -2.8661   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -0.9076    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -3.0016   -0.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -3.1311   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    1.9723    0.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5026    2.3678    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    2.2883   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.7397   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.5009    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.3133    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -2.0913    1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -2.1080    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.2281   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -4.2831   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.9967   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.2935   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -2.3556   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.3441   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.0688    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.0180   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.7249    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    1.6861    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    3.7091    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    2.5083    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    1.7520    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    3.4068    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.9019   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    1.2491   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.8323   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.3322   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.3180    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.7892    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.6551    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -3.1203    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.7347    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0959   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -2.5589   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -4.6382   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -4.5017   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -4.8673    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.8693   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.5774    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -4.1073   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -2.9220   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445    0.6729    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    2.2178    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380    2.2232    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    3.6832   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    4.7631    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    3.3149    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2092

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
193
29
24
181
6
44
195
69
209
86
152
115
251
56
12
155
129
254
247
184
54
105
202
216
149
114
19
188
81
264
121
55
212
133
27
224
214
173
161
207
206
145
30
176
243
183
137
259
89
157
186
61
95
15
26
204
90
42
185
132
70
218
134
192
51
250
238
87
197
211
135
2
138
140
246
225
127
97
117
57
169
82
40
52
128
162
262
257
85
219
136
228
241
102
106
237
178
18
71
53
65
126
164
165
142
63
21
94
232
77
7
163
125
104
64
75
8
191
20
199
240
16
11
91
170
146
122
196
217
239
17
171
72
46
4
22
113
34
3
93
223
79
236
41
43
14
80
45
59
60
210
37
244
118
66
174
130
131
74
263
200
235
92
5
32
231
100
108
9
166
123
167
203
31
177
109
252
48
112
158
99
227
96
154
182
248
221
256
33
159
213
88
234
198
107
98
226
120
187
258
116
215
50
201
233
153
62
168
230
35
242
180
189
25
205
47
208
101
13
76
124
143
156
179
245
49
222
172
111
68
194
83
150
119
175
103
139
148
147
10
229
151
260
36
144
39
58
23
253
84
78
190
28
249
110
255
261
141
160
67
73
38
220

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.34
13 0.28
14 0.57
15 0.3
17 0.37
18 0.72
19 0.37
2 -0.57
21 0.31
22 0.41
23 -0.15
24 -0.15
25 0.08
26 0.08
27 0.28
28 0.28
3 -0.36
4 -0.36
40 0.37
46 0.15
47 0.15
48 0.4
49 0.4
5 -0.73
6 -0.84
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 9 donor
4 6 7 8 18 cation
5 1 10 11 12 13 rings
6 20 21 23 24 25 26 rings
6 7 8 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000082C00000001

> <PUBCHEM_MMFF94_ENERGY>
99.9059

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18339078306644607670
10708813 3 18261390091864540780
11513181 2 17628063504046632742
12422481 6 17822572690801644893
12633257 1 18261379023696830382
12788726 201 17978518855202510470
12978246 48 18338513019691238513
13140716 1 18410007745770455307
13583140 156 17242438439915777619
13617811 41 17832687347367572383
13965767 371 17978482284252421714
14117953 113 17977370651704527668
14790565 3 18341056315141066907
14931854 50 18048034361699481956
15001296 14 18335418006297113944
15297060 5 18201725071982078578
15403338 16 17097478809492401497
16752209 62 18197776815673290094
17818456 19 18412260614730355624
20465049 17 18262536822647501438
20715895 44 18120358875181061421
21864079 5 18336265729936079090
22149856 69 18130797712232806179
23227448 37 18412539890847217911
23559900 14 18130229255166369366
245318 6 17968952996877855780
338550 245 18409169896224185356
38570 142 17749686194208597036
463206 1 18410011065273967952
474 4 18334010571025270026
474144 1 18259981570340971776
5048184 11 18263367048099547076
6287921 2 18126002659311770471
7064713 232 18340751728818723216

> <PUBCHEM_SHAPE_MULTIPOLES>
527.84
10.46
5.2
1.34
3.22
1.66
0.17
-6.31
1.14
-0.29
-0.95
-1.44
-0.26
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.913

> <PUBCHEM_SHAPE_VOLUME>
296.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2083
  -OEChem-09031415243D

 38 38  0     1  0  0  0  0  0999 V2000
    0.4165    2.7067   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.0609    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.7456   -2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0320    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.8535    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.9127   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.8442   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7126   -1.7668    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.6928   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.0083   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.0629    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.1863   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.2418    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.5340   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.3663    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.5216    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.4800   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.5711   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3822   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.5864    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.4876    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.1871    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.4562    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.3715    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.1372   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.1403   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.5233   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.5030   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -0.6482   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.7396    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0632   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.9298    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    3.2081   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.6569    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.8665   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.3491   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.3525    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -1.3589   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
21
53
42
58
7
44
5
23
27
35
50
4
57
28
54
56
15
16
37
17
9
46
51
22
43
6
38
13
34
52
26
48
2
19
33
36
1
20
18
40
24
39
25
10
45
12
55
32
14
8
30
49
47
31
41
11
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 0.42
2 -0.53
20 0.36
3 -0.68
31 0.15
32 0.15
33 0.4
34 0.15
37 0.45
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000082300000003

> <PUBCHEM_MMFF94_ENERGY>
39.2831

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15841268164649105330
11127187 94 17095243609637520299
11137873 295 17967251996607611451
11578080 2 18129358510476648705
11725454 13 15193036662041480441
12251169 10 17418102000583384688
12363563 72 18113897139601351962
12553582 1 18410296908659309446
12633257 1 16199876072365972674
12824470 246 18129371782262579487
13083527 12 14977958169201852397
13296909 8 16845287233327799269
14123260 362 8718537329108230994
14289901 80 17489871518675585026
15295992 7 8358246082185326262
15375462 189 18342744043819739864
15534591 1 11674876658831658781
1813 80 18337971029235906212
18186145 218 16443057305259155637
18915476 22 17824825791441547613
19107657 9 9295281781355517050
200 152 18040433270397148802
20361792 2 18334020479709929092
20442098 301 17988366970821205806
20645477 70 18264198274267780327
20671657 53 18259980487507728293
20871999 31 15357696409576109535
21475661 188 13540527920223136011
21650355 55 17203888565554763913
21731516 1 18262242118907690514
22112679 90 17560249144756004433
22445834 79 18130518469488946120
23114952 82 16589164889982579420
232386 152 17703519886131466701
23402539 116 18114185190610686690
23419403 2 17198779147821501049
23526113 38 17676750050718152356
27216 239 13829839206192977555
3086196 2 17060329734615331563
4072396 5 17702410419676789235
449060 23 18343867693137468910
5161694 15 15936406706751095694
5262128 65 13985248586616034406
6049 1 17023465377753236293
81228 2 17897155824066781676
90316 7 17203618077199543641

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.54
2.05
1.7
3.85
0.39
0.13
-4.43
0.84
0.17
-0.61
-1.07
-0.06
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.576

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2082
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.1704   -0.1302   -1.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.9561    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -0.9526    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    1.0304   -0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.8579    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.7720   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.3115   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.8628   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.4030   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.5795   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8389    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.2905   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    0.6761    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.5914   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    0.3778    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    1.0482    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.1450    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.4497    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.5088   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.9445   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -2.7655    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.7544    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.3225    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.3491    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.7353   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.7035    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    2.1353    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8270    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.6901    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.6898   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.2906    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.1945    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4791    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2082

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
15
13
19
4
20
11
26
2
3
16
23
22
12
10
17
9
21
18
7
5
14
6
25
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 -0.15
11 -0.15
12 0.25
13 0.23
14 -0.15
17 0.78
18 0.28
19 0.15
2 -0.43
20 0.27
21 0.15
24 0.15
3 -0.57
30 0.37
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 3 acceptor
1 4 donor
1 6 donor
5 4 5 7 8 12 rings
6 7 8 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000082200000001

> <PUBCHEM_MMFF94_ENERGY>
30.3149

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603304877237628085
106641 1 18040721398362662249
10906281 52 18341625848978770316
11089746 13 17846492660209294697
117890 112 17560801034888959824
12236239 1 18060419097539735327
12670543 26 12319743544511159977
13533116 47 17916864621766174474
13540713 5 17825962699697359511
13914758 101 16200160846204165710
14251752 14 14333131836566506645
14251764 18 18336263526190309071
15048467 5 17632859715759328953
15295992 7 18270120244375211697
15716309 27 15791450439608813233
18222031 100 8286197223884180527
18769570 83 17346319276321487025
19141452 34 18336261331757757894
20281389 69 17846779585794974841
20621476 66 18272937128245347745
20645477 56 18113606902732972262
21267235 1 17821727196645461162
21637258 2 13479133527611345553
22224240 67 18259987081131931923
23402539 116 17561075934365679557
23536379 177 17060338517786554919
23559900 14 18263915704924079092
25147074 1 17970074550546787519
2838139 119 16989123154351858889
3009799 131 12967128298390333291
3545911 37 18186794786756804702
465052 167 16226053283727642459
5104073 3 18116145761112968816
59755656 520 18341891896602141895

> <PUBCHEM_SHAPE_MULTIPOLES>
347.6
15.65
1.34
1.13
3.31
0.39
-0.05
-7.28
-6.49
-0.63
-0.27
-1.31
-0.18
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.101

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2031
  -OEChem-09031415243D

 48 49  0     0  0  0  0  0  0999 V2000
    1.0242    0.2549   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.8826    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.6075   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.0271   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.1755   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    0.6521    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1569   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    0.8434    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    0.9165   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.2997   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.8789    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.3084    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051   -0.2137   -2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.6206    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -2.1671   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.8602   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -1.7227    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.2992    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -3.5183   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    2.5389   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -3.0739    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.2583    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.9717    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    0.0286   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.0191   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.2153   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.2840    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938   -0.3441    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.3296   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.1762   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.8789   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    0.8346    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    0.6550    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.2521    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    1.5379    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.9134   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.7735   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -0.5694   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.0998    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.8224   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    2.0876   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.0440    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.0851    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -4.2173   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    3.2866   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -3.4267    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    2.7877    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -5.0236    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2031

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
56
62
6
15
60
11
9
64
49
35
34
4
37
29
8
14
51
33
57
47
32
28
55
19
65
44
3
45
67
27
54
41
53
5
7
42
10
23
30
25
63
36
22
46
40
43
52
66
58
20
39
18
24
50
26
21
38
48
61
2
17
31
13
16
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.14
11 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.81
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 0.35
6 0.27
7 0.27
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 10 15 17 19 21 23 rings
6 9 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000007EF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18261405420339673606
11405975 8 18339358669277828472
11823591 26 18337097965917765101
12166972 35 13182723862442557072
12616971 3 17095516310750432144
12643181 29 18341902849370166302
12788726 201 18118407486422306587
13004483 165 17835520792864171751
13533116 47 18128255584987343942
14251757 5 18335997427639688476
14790565 3 18196089936945052665
14866123 147 18337392737971312891
15042514 8 18191596452735687067
15131766 46 15287070452818708694
15927050 60 18411421666079276687
20197701 30 18336827477282449971
20554085 129 18196629849295207353
20681677 155 18408605864207731992
21033648 29 18338510842169738500
21424621 283 18058735697750968721
22224240 67 18413112737075286777
23558518 356 17898853714627014104
23559900 14 18273500070531838140
3411729 13 17899700059971990785
3729539 64 18052550867566868222
3759504 43 18260552208132443183
4015057 19 17346588699388233120
404807 14 14687829743606709452
4073 2 18342174501793009178
44062 13 18411145766159338406
5104073 3 18268137825258608512
5385378 56 18120943806787477873
53917941 68 18339062848735393525
559249 180 18409729543585171838
58260988 521 18117025259115162195
5924683 9 18267574891920605178
59755656 520 18343024355002737997
6669772 16 18269561533127802487
70251023 43 17555719255565614175
7226269 152 18271801302985874912
81228 2 17977092785117465337
9862522 239 18041266674230313253

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
12.72
3.82
1.53
21.49
4.57
0.06
-8.83
0.07
-5.88
-0.27
1.64
-0.01
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.438

> <PUBCHEM_SHAPE_VOLUME>
260.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2022
  -OEChem-09031415243D

 27 28  0     0  0  0  0  0  0999 V2000
    2.5840    0.3522    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    0.9358   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -1.4320   -1.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.9970    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.1578    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.2145   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.0947   -0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -3.0975    0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.1571    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.6821    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    0.9044   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    2.2397    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.2839   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.7472    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.0529    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -0.2903   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.5632    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -0.1595    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.1189    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.7177    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.9164    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -0.8035    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.5200   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.5309   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -3.5877    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.6443    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.2166   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
15
13
10
17
26
4
6
14
25
5
20
8
21
19
22
23
11
16
18
24
9
12
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.54
11 0.14
12 0.04
13 0.87
14 0.55
15 0.28
16 0.28
19 0.15
2 -0.57
20 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 0.05
5 -0.53
6 -0.57
7 -0.66
8 -0.85
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 donor
1 7 donor
1 8 donor
3 4 6 12 cation
5 4 6 9 11 12 rings
6 5 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000007E600000001

> <PUBCHEM_MMFF94_ENERGY>
37.6564

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18260548948226216604
10756046 5 18042409212598166516
11127187 94 18335138708615134102
13544592 145 18343295959749126000
14115302 16 18333734628056159484
14790565 3 18051133588557386297
14911166 2 18336815447089889405
16945 1 18190157105835780137
17870717 6 18341065025382391758
200 152 16845567600134421276
20645476 183 17603301544574972235
20645477 70 17418088819872137268
20871998 22 18050005798531916131
20871999 31 18260266399180478374
21079973 296 18341044207749656920
22713019 99 18201708553374327517
23403322 49 18201160958203601270
23557571 272 18265328581265002576
23559900 14 18411974781063336328
27216 239 10954039112273747180
2748010 2 18047734182018896729
4175511 318 17822002086551116581
67856867 119 18114175402697327784
7364860 26 17835516403059487825
9709674 26 18271810086509999318

> <PUBCHEM_SHAPE_MULTIPOLES>
286.76
7.36
2.39
0.95
8.83
0.86
0.06
2.24
2.72
-1.75
-0.16
0.5
0.08
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.089

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1993
  -OEChem-09031415243D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.8659    0.2640   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.0542    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2311    0.0399 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.9595   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.9722    0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    0.1850    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.1772   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.5218   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.1282   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.4291    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.3059   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.8766   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -1.8707   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.0793    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.8082    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.9433    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4204    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.2266   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.0275   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.7628   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.4116   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.8466    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    2.3042   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.0122   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.1978   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -3.0825   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.8346   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    2.2862   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.4397   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1993

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
8
6
4
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.06
2 -0.57
3 -1.01
4 0.5
5 0.28
6 0.5
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000007C900000001

> <PUBCHEM_MMFF94_ENERGY>
39.2855

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113629996972563147
12897270 3 15482377708034881773
12932764 1 18260545662412477472
14325111 11 18410294687775926717
15310529 11 17095520690815298684
15775835 57 18187364320114518373
16945 1 18201440246756790112
207724 885 18409454674162251498
21028194 46 18130786767548261943
21040471 1 18341890792352071246
230 275 18272645723351455192
23235685 24 18342458127540967756
2748010 2 18121781621250965516
5084963 1 18272933859790786799
81228 2 17911510210254790199

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.63
1.65
1.08
0.2
0.54
-0.41
-1.53
0.07
-0.64
0.45
0.14
-0.08
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.241

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1989
  -OEChem-09031415243D

 42 43  0     0  0  0  0  0  0999 V2000
    0.6028   -2.5729   -0.2386 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.1044    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -3.1883    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -3.3636   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    2.3381   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.4787   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -1.7219   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    0.2290    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    1.6956    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    0.1112    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    2.5141   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.9323   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    2.3900   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.0924    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.2434   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.6369    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -0.8326   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.8404   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.4132    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.2175   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.9345   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.6193    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -0.2477    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    1.7691    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.1402    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    0.4620    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.9386   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    2.1802   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    3.5674   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    0.8832   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    0.5001   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    2.8649   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    2.9318   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.4893   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.6982   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.9526    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -1.2986   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.8704    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    0.5336   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    1.9022    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    3.0821    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    3.4100    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1989

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
47
65
82
50
54
34
108
78
94
69
64
79
63
89
101
88
87
48
55
73
44
74
80
96
51
70
58
4
68
15
90
72
53
9
84
102
83
36
104
98
91
107
32
25
17
41
20
16
18
49
77
52
5
86
81
26
29
61
59
33
21
76
71
57
30
93
31
13
66
60
6
95
40
42
11
23
92
105
22
7
12
75
106
37
97
8
35
19
56
85
100
39
67
103
99
27
62
38
24
46
45
14
3
43
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
14 0.87
15 -0.01
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.42
22 0.06
3 -0.65
34 0.37
35 0.42
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.57
6 -0.73
7 -0.79
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 15 16 17 18 19 20 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000007C500000001

> <PUBCHEM_MMFF94_ENERGY>
21.4562

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413392029359219801
10928967 22 12103555373525034173
11796584 16 11527674037794053821
12107183 9 18261940904878603018
12363563 72 8935005884097133966
12549972 3 17388565738275450235
12596602 18 16878224276411207320
12633257 1 15647054906016535898
12769317 202 18272646844433144496
12788726 201 17028557327502098322
13103583 49 11747211316962169133
13402501 40 18411696616647100432
13551218 46 9366762115216025277
13965767 371 17821719507963028542
14251764 30 11815892396981264941
14251764 38 18120087278518413533
14341114 328 16370731464801642060
14420673 8 9727363454508744389
14468879 13 18335427876173794939
14848178 96 18339364071740018649
21401589 2 18337961198008267235
23559900 14 18048875196174584603
2838139 119 18341321271309904476
314194 84 8069736378108028170
341906 21 17604158055780218053
3459 39 18198319910293888512
34797466 226 18130788911522978725
4371632 12 14833288895779541944
474 4 18261392209251775355
56633871 153 11386364838069357393
5895379 119 17625256407905810139
67856867 119 18263353690841005387
7808743 9 18265615557952322776
7970288 3 10303550397956701652
88748 71 10519981582503506565
9981440 41 18260266373695784915

> <PUBCHEM_SHAPE_MULTIPOLES>
423.16
12.1
3.58
1.4
5.85
1
0.02
-12.54
-1.59
-1.84
-0.25
-0.49
0.06
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.601

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1986
  -OEChem-09031415243D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.0413    0.1096   -0.0849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.2561   -0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.4106   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.1019   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.2076    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.7117   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.2763   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.2114    1.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -1.1093   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.1220   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.1727   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.0106    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.9345    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.7278   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.6498    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.0446    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.4957   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.3553    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    1.6310    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1986

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
5
3
6
4
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.5
10 0.32
11 0.44
12 0.57
13 0.06
14 0.37
15 0.42
16 0.42
2 -0.08
3 -0.65
4 -0.65
5 -0.57
6 -0.49
7 -0.34
8 -0.98
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 2 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000007C200000001

> <PUBCHEM_MMFF94_ENERGY>
16.5666

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407761434523677252
10680689 15 18334298664588534781
11062470 55 17489590077963543304
11132069 177 18413100654419445288
11401426 45 18410847767952679973
12032990 46 18334862713985077010
13675066 3 18186804677481022304
14123238 8 18343020025322178244
14325111 11 18409727352813935396
18186145 218 18060140942277442864
190213 19 16950282910020552764
19026448 4 16226045600147161810
19026448 5 16630526211143081476
200 152 18059847398964662239
20645477 70 18339356362685341638
20671657 1 17983859161862712928
22485316 2 18411976957930922420
23402539 116 18342448240747844228
23402655 69 18342451517507249676
23557571 272 14117528648820843305
23559900 14 18272649048542209544
449060 50 18335987553668175708

> <PUBCHEM_SHAPE_MULTIPOLES>
237.7
8.33
1.33
0.8
4.15
0.02
-0.19
-0.73
-0.34
-0.06
0.14
-0.77
-0.07
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.708

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1983
  -OEChem-09031415243D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8509    0.4516    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    1.4041   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.7171    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.4231   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.9047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.4570   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.1986    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -1.1629   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    0.1648   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1782    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.5420    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.7577    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -2.4963   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.7086    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.2370    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.9726   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -1.1463   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    0.1844    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.1886    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.4176    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1983

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.57
11 0.06
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
2 -0.57
20 0.45
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000007BF00000001

> <PUBCHEM_MMFF94_ENERGY>
29.3225

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113338621837817764
11062470 55 18411419518204251026
12032990 46 18411707547554542334
12932764 1 17203596078260793835
13380535 76 18408886260652285810
14144814 61 18411136913877994947
14325111 11 18410856538196653569
15775835 57 18272936041829235069
16945 1 18410575114838704230
17844478 74 18113625564592914661
20201158 50 18335140894964588331
20645477 70 18339636729639669727
20871998 22 17982735177796030006
21040471 1 18338799051918016902
23235685 24 18409442613778059272
23402539 116 18337099151254697655
23402655 69 18341040836126580581
2748010 2 18194397788770795348
3248919 1 16877955914211802171
528886 8 18411414033747415386
53812653 166 18343296011552328384

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.89
1.4
0.59
2.62
0.02
0
-0.3
0
-0.18
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.756

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1981
  -OEChem-09031415243D

 47 49  0     0  0  0  0  0  0999 V2000
    7.1764    0.3916   -2.2283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -4.6137   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.4483    1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.7125   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.6747   -1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    1.4369   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3100    0.9837    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.6993    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.1592    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.0192    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.1864    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.6721    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.2665    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -2.3577    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -1.6475    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.6075    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.4812    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -3.3209    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.9683    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    1.2124    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.5725   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.5951   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.5772    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.3407   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.3230   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.7047   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -4.9079    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.0036   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434    1.1304   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.6751    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.0486    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -2.5758    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.4339    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    2.8412    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    2.8511    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    3.2769    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -3.7275    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    0.3496   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    2.0542    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.1310   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.6109    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -5.9792   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -4.7230    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -4.3805   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    0.1846   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    1.9540   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358    1.5262   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 29  1  0  0  0  0
  6 47  1  0  0  0  0
  7 29  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1981

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
32
33
31
26
51
9
20
41
44
13
21
37
39
38
16
45
30
52
27
47
7
35
18
42
50
12
36
15
22
48
29
8
6
4
17
46
24
5
11
43
28
34
40
14
23
25
2
10
3
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
11 -0.33
12 -0.15
13 0.24
14 -0.15
15 -0.15
16 0.18
17 0.49
18 0.08
19 -0.15
2 -0.36
20 0.09
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 0.28
28 0.34
29 0.66
3 -0.57
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
47 0.5
5 -0.57
6 -0.65
7 -0.57
8 0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 29 anion
5 8 9 10 11 12 rings
6 10 12 14 15 18 19 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000007BD00000001

> <PUBCHEM_MMFF94_ENERGY>
78.5975

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334297565066539773
105312 117 18260828232584873278
10693767 8 17774718662761818878
11796584 16 14261350297299377469
11991303 11 18114750433296656427
12202916 173 17846782889167832854
12293681 160 18202003222163634737
12293681 25 17486810508722250942
12516196 113 9943806698759578045
12730499 353 18409166598105669859
13150687 139 18337118878034707510
13540713 4 17913207847986913824
13540713 5 17910964543064821161
13911987 19 18409738347983019081
14294032 229 18113897208458193455
14790565 3 18126588750771016680
14931854 50 18271257023460627884
15183329 4 17561366158476017877
15475509 35 13398623927149945693
15484559 13 18271235037280673823
15775530 1 17336727376945679385
15840311 113 13984659222819340893
15961568 22 17240483572713847773
17492 54 18412550890163250946
17980427 23 13768220427431491619
19301679 30 9655035358444710469
19319366 153 18340194194809233759
19958102 18 18266198170919815844
20775438 99 18060415794446953566
21304303 94 18272091556712208126
21307412 95 18129963246846374470
21344244 181 17775292668029839886
21344244 246 18129105537314078782
21521239 73 17346598569280718124
21637258 2 14692569905468788597
21781051 124 18260837019950967282
22393880 68 18201427134453802583
23559900 14 18129114467289317912
23576562 1 17970918987950689780
25147074 1 18057610850031518209
25223398 141 18116721900779320571
2838139 119 17095234847682983389
3103668 31 18121499322348422495
340366 18 18189064260045019300
3472631 163 16443072702885723509
4015057 19 17418100970424555144
4058900 60 18262242114681405779
45266715 3 18270696259983677606
46194498 28 17970340409122682151
465052 167 10735872893640212833
59755656 215 18412260623541842817
9658208 31 18339635771296999163
9709674 26 17915472799322748864

> <PUBCHEM_SHAPE_MULTIPOLES>
558.48
15.43
4.14
1.64
12.51
7.91
-0.58
-13.14
-12.09
1.79
0.8
-0.75
-0.97
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1203.449

> <PUBCHEM_SHAPE_VOLUME>
308.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1978
  -OEChem-09031415243D

 52 52  0     1  0  0  0  0  0999 V2000
    1.9616    1.3889    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.8639    1.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    2.1441   -1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.2762    1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.6582    0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.1202   -0.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.5919    1.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3435   -0.3432    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -2.5088   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.7940    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -2.1652   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -3.9725   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.0808    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    1.0561   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.4439   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.7376   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.7869    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    0.4685    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -0.4807   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -0.8383    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.3602   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -0.1971    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929   -1.1146   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    0.7180   -3.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.2072    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.4305    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.1336   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -2.3762   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -2.0820    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    1.4883    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.1731    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -2.2358   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.1569   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -2.8585   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.1960    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -4.2311    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -4.6316   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.2341    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.7276   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.8278    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.2626    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575   -1.3044   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    0.4086   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.1279   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895   -0.0206    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -1.7213    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964   -0.2367   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9054   -1.3664    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9590   -1.9532   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    1.3409   -3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -0.2910   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.6290   -3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1978

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
61
92
55
85
46
28
31
58
66
77
73
94
76
88
90
84
42
60
34
47
79
25
67
27
50
89
7
57
72
48
56
30
93
62
68
24
81
29
69
18
65
64
15
35
52
10
49
83
11
44
9
45
51
4
82
33
12
86
91
74
16
59
8
40
23
21
5
71
63
43
13
19
36
54
80
38
37
32
78
26
2
87
3
14
70
6
17
39
75
41
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.28
13 0.08
14 0.09
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 0.06
2 -0.68
21 0.42
22 0.57
24 0.06
29 0.36
3 -0.57
38 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
44 0.37
5 -0.9
6 -0.55
7 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 9 11 12 hydrophobe
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000007BA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4098

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.832

> <PUBCHEM_SHAPE_FINGERPRINT>
11954058 11 18271533000510038326
12617007 42 17313106362656139132
12623949 98 18272374114110393798
12633257 1 17417802899356745318
13533116 47 18060135444740513931
13583140 156 17916566683868679448
14211702 104 18265618857142081115
14251757 52 8502384326168450431
15183329 4 16732701632606502831
15342816 4 17241038813179372744
15475509 35 18343865493940568679
15475509 8 17387699306254412261
15664445 248 17458349602839342068
1813 80 17676486116345544085
18222031 100 17676205762539829569
19377110 9 14620790497358947613
20388580 30 17822300062818487324
20397935 70 18343021099132944235
20567600 75 18339351990582415109
212916 134 13758061996304784828
21421861 104 17275391984014771830
22956985 138 16054936194945135780
23016692 55 16950280698518642299
23557571 272 17604141516119890228
25222932 49 17559384971487365007
29717793 49 17967247633590758141
3004659 81 14273725231928959664
345986 75 17274535408886378706
4072396 5 15769774654594305025
4093350 32 18187366575030708781
427121 178 13039181494640115660
4340502 62 18131060585051899848
465052 167 17346599664328430354
5104073 3 15410077127103436675
513532 50 17095814320528209286
56616090 13 9078529513548197322
58807428 26 15267333003413276996
8988823 20 18131631192441379785

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
14.36
2.63
2.3
31.32
2.91
-1.68
9.42
4.3
-5.33
-0.24
-1.92
-1.09
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.946

> <PUBCHEM_SHAPE_VOLUME>
271.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1935
  -OEChem-09031415243D

 29 31  0     0  0  0  0  0  0999 V2000
    0.0175   -1.5501   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.6440    0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    0.4482   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    1.2997    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.9029    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.5400   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.6755   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.8518   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.2248    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.5262    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.8800   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.1948    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -1.5770   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    0.4741    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.9142   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.9777   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.2931   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.6863    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.1506   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.4872    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.7514    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.0246   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -2.5629    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    2.2757    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.6653   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    3.1524    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    3.1830    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.9930    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -1.4855   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1935

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
11 0.31
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.9
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
4 0.14
6 -0.14
7 0.14
8 0.17
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
6 1 6 8 9 10 11 rings
6 10 11 12 13 14 15 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0000078F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15672386907455982976
10608611 8 18410570690927664693
10967382 1 18410855451607006862
11132069 177 18411693296652314888
11471102 20 18411132541369198558
11806522 49 18338232790550306119
12032990 46 18410860953396796518
12382932 28 18412544288524184424
13140716 1 18338797814571764746
13221675 6 18410855464423310982
13296908 3 18409449184798642219
13380535 76 18411417297685488734
14144814 61 18411700976022250091
14325111 11 18410293609691681996
15196674 1 18410573985156738887
15219456 202 18411417319159922407
15442244 35 18194401083090131362
15536298 74 18343021099317235722
16945 1 18194680607866593063
17844478 74 18041001734803754565
18186145 218 17894345562186545238
200 152 18060128865288167215
20201158 50 18410292497337551715
20510252 161 18272652298856935752
20645477 70 18341046328962789543
21029758 11 18342730824032014153
21267235 1 18410583880772367106
21501502 16 18410576184195831682
221490 88 18263651834121451098
2334 1 18410575119059896454
23402539 116 18271795813674233382
23402655 69 18269260302071130709
23463225 33 18409167709969423254
23559900 14 18340482258565904242
2748010 2 18411417314886054270
3071541 158 18260829340586462253
3312278 4 18410014325148266433
335352 9 18050567339625229695
34934 24 18411128143333366698
5104073 3 18410292501590101123
528886 8 18411694383273843962
537710 114 18410017653822066196
53812653 166 18271239525357642832
69090 78 18343295968587032407
7364860 26 18197216073101327208
8809292 202 18260553367689665587
9709674 26 18411423920614963870

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.32
2.06
0.62
0.24
0.47
0
-0.98
0
0.08
-0.02
0.06
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.188

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1892
  -OEChem-09031415243D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.3589   -2.3900   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -0.0605    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.1974    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    0.3066   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.1750    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -1.2456    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    2.2094   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.0493   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.1330   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5691   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -1.3393   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.0364    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.6764   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.9636    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    2.4595    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -2.5035    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.0248   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -1.4479   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    2.2274   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -1.6390    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.4603    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    2.3337    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    2.9929    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    3.0435   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -3.3786   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -2.5561    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -2.5069   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.0976    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.26
11 0.71
12 0.69
13 0.04
14 0.28
15 0.3
16 0.3
19 0.15
2 -0.57
28 0.4
3 -0.68
4 0.05
5 -0.42
6 -0.42
7 -0.57
8 -0.24
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 4 7 13 cation
5 4 7 8 9 13 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000076400000001

> <PUBCHEM_MMFF94_ENERGY>
23.287

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337110180588243237
10493431 412 17907582780247520241
10967382 1 18338509863021709252
10980938 120 18337107994080526993
11132069 177 18342447183842893842
11471102 22 18335994116008737779
12251169 10 18342745104724017755
12382932 28 18339081613484569355
13140716 1 18194395821881619146
13380535 21 18122065574645475164
14251717 144 18339918316227208823
14790565 3 18338814410637567908
15219456 202 18335980857571314781
15309172 13 18339924913048893051
16945 1 18411125957448084358
17844478 74 18186520999186114893
17990270 104 18337382730390765250
193761 8 18194958535189891292
20645477 70 18335968840305613919
21501502 16 18266176132424670157
2334 1 17833823155431761286
23463225 33 18409165515077695661
23559900 14 17406544811460319206
2748010 2 18124019144867626358
458136 41 18265066892859700340
58807428 26 18122885780608375616
7364860 26 18341890805753801428
81228 2 17117752549830705312
8809292 202 18045784477135280771

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
5.33
2.66
0.78
2.24
0.07
0.08
0.62
1.5
-1.54
-0.1
0.51
0
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.693

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1302
  -OEChem-09031415243D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.6895   -0.1780    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    0.7728    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.2314    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -0.4059   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6713   -0.5876   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.3312   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.9307    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.4861   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -1.8284    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -2.0002    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.0046   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.4008   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -1.0856    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.0119    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.6114    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.2289   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174    0.9610    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -1.3562   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4556   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -2.6752    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.9789    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.0288   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.6733   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    1.0232   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    2.3793   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -2.0493    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    2.1042   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    1.4306    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    0.6488    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    1.2992   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    1.7654    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
11
2
9
8
3
5
12
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.66
16 -0.15
17 0.28
19 0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.2
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 5 6 7 8 9 10 rings
6 6 7 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000051600000001

> <PUBCHEM_MMFF94_ENERGY>
54.6293

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18335142003097740679
11401426 45 18407757041357611485
11543360 7 16487247798686964319
12119455 92 17703788141568060158
12236239 1 17167864183946809188
12251169 10 17821726152388075092
12403259 415 18334570196943062188
12403814 3 17022900164420524543
12670546 56 14706921839578293677
12969540 114 18271509932641339053
13140716 1 18116718615181813913
13214271 11 18408603695291750743
13380535 76 18260552212253843907
13533116 47 14490187185405831665
13538477 17 17386294323662406810
13583140 156 15864617453663777423
13760787 19 16009324196122745234
15196674 1 18335139744214098171
15375358 24 18186241710716990507
15536298 74 18338237050873124575
16945 1 18261115204987931759
17834072 33 17060330851649752557
17846911 113 18335419079748280899
18186145 218 18131075913415593594
19784866 240 14763802827732098676
20279233 1 18272939336248655190
20510252 161 18341049610433776665
20645477 56 18341895211862797918
20645477 70 16917077611896737398
22854114 59 18411700984812670697
23402539 116 18410003373155936535
23557571 272 18058451078525582031
23559900 14 18411708686153288894
2748010 2 18044377132327087351
34934 24 18408597046787767615
350125 39 18117559522533788846
4047638 21 18131353003278265190
4072396 5 17967802830558491555
4340502 62 16081094749533834993
449060 62 18334862675578486095
474 4 17988359368555161944
4990 188 17917718971758676727
5104073 3 18189621532272741137
5374978 207 18334289838356856250
537710 114 18260274035764277685
53812653 166 18411978070343282954
6333272 397 18335701667459391104
633830 44 18130787845574653405
69090 78 18131629010566682927
7364860 26 18268145349545821314

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.38
1.62
0.98
3.19
0.53
-0.15
-3.55
0.66
0.21
0.17
-1.19
-0.2
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.996

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1203
  -OEChem-09031415243D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4554    0.7571   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3181    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1453   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.5776   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.8225   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.9634    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.6121    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3707   -0.3857   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4880   -1.9916    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.7696   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0272   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9121   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.6361   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5931   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.8683    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.2096   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    1.4831   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1987    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.4707    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6034   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.5079   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.6664    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6282   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.2932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2961    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3149    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.0989   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.8965    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -2.0460   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.3752   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.4158   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.5945    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
5
9
14
20
15
22
12
23
17
11
10
24
2
21
16
6
13
25
19
3
7
4
18
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_CONFORMER_ID>
000004B300000008

> <PUBCHEM_MMFF94_ENERGY>
59.9404

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760649170835656874
10595046 47 18272650173132726693
10912923 1 18131070433053154673
11471102 20 18335420158296820614
12107183 9 17623298173428154049
12236239 1 18343865498709679005
12403259 415 17676203546268029317
12616971 3 18341895152128855567
13140716 1 18260550048012320250
13167823 11 18272931609354647903
13631057 29 18195521730727134063
13760787 5 18411416198563764037
14528608 73 18342739649772991876
14739800 52 17631717375208541968
15196674 1 18410857680758298039
15342168 16 18115315603953651644
15375358 24 16805318890594390677
15848702 151 18199189490457082542
17834072 33 18343863316497014711
18186145 218 18114180826280569534
19784866 240 16414931721270864054
200 152 18272085002918577055
204376 136 17968098658957293691
20612939 158 18409448076976460060
20645477 70 18410009914623425270
21033648 144 18261387883961142022
21033648 29 17095516288463219397
21267235 1 18341903939268225703
21709351 56 18339357444526035244
22079108 93 18114188553301158371
23402539 116 17846492621823497613
23402655 69 18342738554735380646
23557571 272 15123517951815092776
23558518 356 17391358781388228490
23559900 14 18335986441461387738
29717793 49 17988639658215480789
335352 9 18409169927158979030
34797466 226 15841269358428766528
4340502 62 17967825929435974331
474 4 18334859462826910644
5104073 3 18335421291698845043
542803 24 18412262835333585485
602551 16 15697420226518036815
633830 44 18335421244512200223
67856867 119 18201429307607216128
69090 78 18410290328484653302
7495541 125 16845281765792324683
8272917 22 18341618088104852166
9981440 41 17405693157234727560

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
-0.13
3.26
1.59
-2.45
-0.12
0.98
-0.17
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.493

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1130
  -OEChem-09031415243D

 35 36  0     0  0  0  0  0  0999 V2000
    1.9482   -1.4031    1.1960 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    0.0914    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.1068   -0.4941 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.8639    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4253    0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.0011   -1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.5579   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.3112   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.0313    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.3463    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.2785   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1531    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.7455   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.3197    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.8301   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.3888    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.2813    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.2828    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.3228   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.3283   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.1017    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.4358    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8183    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.5202   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.5652   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.1165   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.0562   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -1.4104    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    2.3123    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.9106   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.8004   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.0593    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.7269    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975    0.9253    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    0.6543    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1130

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
31
16
75
79
60
7
30
32
57
34
18
78
67
3
29
50
45
70
11
81
52
14
6
74
80
53
12
51
2
47
73
56
26
54
68
13
77
15
28
83
38
61
46
66
23
5
76
44
65
19
27
33
25
58
62
10
24
49
82
17
20
40
22
35
55
1
59
69
41
21
71
36
8
42
63
43
48
4
72
64
9
37
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
11 -0.14
12 0.22
13 0.18
14 0.28
15 0.41
16 0.16
17 0.48
18 0.14
2 -0.68
23 0.15
29 0.15
3 -0.18
30 0.4
31 0.4
32 0.4
4 -0.62
5 -0.62
6 -0.9
7 0.15
8 0.66
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 6 donor
3 4 5 17 cation
3 4 6 15 cation
5 1 3 7 9 12 rings
6 4 5 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000046A0000001F

> <PUBCHEM_MMFF94_ENERGY>
47.9658

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.656

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 18410011052377905517
12251169 10 18334576836941110197
124424 183 15339114654555927262
12507560 40 18265054635323484117
13140716 1 17750242580713485498
13214271 11 17458338603111573133
13965767 371 17692837903293508249
14251718 22 13479134601316174704
14341114 176 18336834099742297034
14386348 63 15502376720800705993
15048467 5 17203605995946968048
15209289 33 18113618993060823954
15209294 21 18342170055552357034
15375462 189 18187358818282452888
15527383 91 17676490544509703733
17834072 33 11530487731315879210
1813 80 17604158025836857902
19050596 39 18335987549109308409
19862831 5 10159691404626459929
200 152 15791729706998694433
20028762 73 18115313409162703235
20645477 56 17917992763260375529
20871999 31 11963383051151502687
22224240 67 18113336426972529354
231179 274 14908181949721476636
23402539 116 15482664676401397096
23493267 7 17132109139179207554
23557571 272 16271642390527559039
23559900 14 17416989312339089916
23622692 88 18410576180138404013
25 1 13902189274692577613
26918003 58 17458348546251104569
3009799 131 12031783652820979162
465052 167 16732989725848176978
474229 33 16515685542032674730
59755656 520 17132110226322502447
633830 44 16916768718001685298

> <PUBCHEM_SHAPE_MULTIPOLES>
348.49
10.94
1.52
1.26
5.72
0.1
-0.14
-0.47
4.45
0.12
-0.21
-0.95
-0.14
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.529

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1054
  -OEChem-09031415243D

 23 23  0     0  0  0  0  0  0999 V2000
    1.6380    1.8421   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    2.4034    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -1.2315   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.6957    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.5362   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.6945    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.6523   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.4833    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.7320   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.8770    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.7698    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.4142   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    2.4332   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.4778   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -1.6880    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    0.0051    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -2.7569    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.2850    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.3946    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -0.1121   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    1.7639   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    3.1781    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.8980   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1054

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.16
12 0.14
17 0.15
2 -0.68
21 0.45
22 0.4
23 0.4
3 -0.68
4 -0.62
5 -0.14
6 -0.14
7 0.08
8 0.17
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 4 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000041E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8886

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334297547965642526
12423570 1 8199044249766361769
13380535 21 18051145695906163022
14617773 55 18200609075948365601
16945 1 18408328804067349226
17775402 16 18192147316144364941
193761 8 18048595915361419234
21040471 1 17977105652253986512
21501502 16 18193274096646376490
2334 1 17760091009411450794
23552423 10 18333734619355142999
23559900 14 17981897346453243526
241688 4 18117834400324435168
2748010 2 17903929099113795618
5084963 1 18272654558231077850
63268167 104 18123188167443265595

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.7
2.26
0.76
0.93
0.85
0
-0.82
-0.44
-0.71
0.23
-0.27
0.06
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.978

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1046
  -OEChem-09031415243D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.3259    1.1655   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.1915   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.1509    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -1.1264    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.0334    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.1839    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.0827    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.2245   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0741   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.1765    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -2.2084   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.1015   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -2.0217    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -1.1465   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1046

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.37
14 0.37
2 -0.62
3 -0.62
4 -0.8
5 0.4
6 0.16
7 0.54
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
6 2 3 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000041600000001

> <PUBCHEM_MMFF94_ENERGY>
23.1502

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337951293924432359
14325111 11 18410855490446302852
18185500 45 18340205180886521018
19973954 147 18410014338186382861
21040471 1 18338517568282767392
23402655 69 18268695135788250517
23552423 10 18333454231084396422
29004967 10 18409451362484023098
5084963 1 18271811275535308824

> <PUBCHEM_SHAPE_MULTIPOLES>
164.4
3.4
1.44
0.58
0.82
0.02
0
0.09
0
-0.05
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.608

> <PUBCHEM_SHAPE_VOLUME>
92.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
938
  -OEChem-09031415243D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.2827   -1.2029   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.0624    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.2165    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.0481    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.2369   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.1414    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    1.2006   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.0404   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.0531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1999   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -2.1137    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1147   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.1232   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.1870   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.62
4 0.09
5 -0.15
6 0.16
7 -0.15
8 0.16
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000003AA00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4914

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337951315399249343
14325111 11 18410574028344003040
16945 1 18338797793197239044
18185500 45 18340205193797790170
19973954 147 18409732880400103877
21040471 1 18266458887602341280
23402655 69 18268696248190028941
23552423 10 18333453144457638054
2748010 2 18411138047559437556
29004967 10 18408606950444074272
5084963 1 18271529817727963320

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.39
1.47
0.59
0.88
0.03
0
-0.06
0
-0.1
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.171

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
932
  -OEChem-09031415243D

 32 34  0     1  0  0  0  0  0999 V2000
    0.0445   -0.7887   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.9395   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.8512    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -2.8909   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -0.5951   -0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.3326    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2458    1.6335   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.0850    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.5970   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.8297   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.6441   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.6687    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.8163   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.0400    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.0186   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.5075    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.7469   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -0.2690    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.2475   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854   -0.3726   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.3844    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    2.4844    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.6250   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.7841   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.0382    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.0640   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.4621    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676   -0.3654    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -0.3288   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.6786    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -2.6586    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271   -0.6384   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
932

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 9 10 11 rings
6 8 14 15 18 19 20 rings
6 9 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
42

> <PUBCHEM_CONFORMER_ID>
000003A400000001

> <PUBCHEM_MMFF94_ENERGY>
57.1432

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194401096502781150
10912923 1 17775289374169302715
11471102 20 18409167740013303136
11796584 16 16515682217453739826
12107183 9 17911812266988603433
12236239 1 17846782927527132233
12553582 1 18340770347454809686
12670546 56 17846780715271224817
13134695 92 18411135840020587740
13140716 1 18051691341700314056
13167823 11 18130787863002487719
13533116 47 18272650164722205251
13544592 145 17966972716770788683
13544653 18 18335425625310108060
13862211 1 18338234865420683466
13955234 65 18340485685327503208
14386348 63 17821730550582292323
14739800 52 16629947941436968392
14790565 3 17904209474859109764
15196674 1 18410573942249588781
15375462 189 18060138747258984960
15848702 151 18412547583154529415
15961568 22 16153995775816220404
16945 1 18410295852155461268
17349148 13 17846780711034117271
17357779 13 18114170922175851245
1813 80 18200606786772715838
18222031 100 18271244928563761478
200 152 18272086102577871905
20028762 73 18130783430206797126
20279233 1 17749392581021324323
20645477 70 18335135392905805654
21065198 48 18131358488072886857
21065201 7 16588021308011597595
21267235 1 18341056233378757550
21641784 216 17969523545145810964
221357 26 18261384530156296565
221490 88 18335983052420961404
22182313 1 18262780892622565436
22224240 67 18200020889526911464
2255824 54 18270403909495216028
22646028 1 17988924470476783875
23175994 123 18113341899341203757
23557571 272 17167855357525519293
23559900 14 17385448725726135674
2748010 2 18265604391301240372
2871803 45 18114181891432511050
312423 11 18269850739150516656
33824 294 18409164437578864202
345986 75 18059008367991254122
34797466 226 16588036722464860183
42630746 31 18341894125758350316
46194498 28 17531249495308006709
465052 167 18342462534140925783
474 4 18126563650723792408
5104073 3 18339643343424822625
5281201 14 18040434378108529413
573450 72 17203611476061435011
602551 16 15051441769306368365
77492 1 17775571965848046505
7970288 3 18266457603160356258
8272917 22 18412266159332382645
9709674 26 18188495786684319595
9981440 41 17334760372181838777

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.82
2.18
0.93
8.91
0.34
-0.06
-3.88
0.02
-3.74
0.09
1.12
-0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.765

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
896
  -OEChem-09031415243D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.3636    3.0246    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6738    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.3711   -0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.6100   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7944    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6075    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.8778    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.9972   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.8618    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.8247    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.7654    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.0792   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    1.6950    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    1.2770   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.5423   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6577   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3879    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.8116    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.0685    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -3.9263    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.9117    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -2.6566   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.9350   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.0364    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.4036   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.0117   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6075   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    2.6144   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.5023   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.6892   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    4.4796    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1112    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9900    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
50
55
28
16
42
48
27
15
62
60
65
61
36
4
20
58
41
17
59
21
2
63
47
57
40
56
22
64
54
37
51
7
31
53
26
8
49
39
32
11
5
33
38
52
23
45
43
12
14
9
34
44
35
10
25
29
46
6
30
24
3
19
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.3
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.57
16 0.06
17 0.28
2 -0.57
20 0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.37
3 0.03
4 -0.73
5 -0.18
7 0.18
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 8 9 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000038000000001

> <PUBCHEM_MMFF94_ENERGY>
32.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410853274190255273
11640471 11 17676780867509025316
13027679 85 18194690495324420133
13140716 1 17978229692519098697
13965767 371 16608554374032828400
1420 336 18266184924512803916
14787075 74 17896612875907719035
14790565 3 18341057316043312793
15006816 218 16754940689043299904
16945 1 18195239147136872059
19591789 44 18120376712306458779
19765921 60 17749382706469569763
20510252 161 18342458093286620745
21141583 151 18124894583888822372
21524375 3 17972887951224859043
2334 1 18410572855759727185
23419403 2 17326855944455494142
23557571 272 18201719608641642450
23559900 14 18342173410755765088
2748010 2 18337115553281152647
353137 74 18409164389875307419
44154327 71 18267028250037128041
526903 126 18410576235872810256
537710 114 18408601466050490037
7832392 63 17187566044572678455
9981440 41 18116712022929254594

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
4.94
3.77
0.97
2.92
1.2
-0.06
0.99
-1.27
-0.81
0.74
0.39
0.23
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.133

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
564
  -OEChem-09031415243D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.9002   -0.7200   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    1.3278   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    0.4169   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.5537    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.2499    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.3228    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -0.6705    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.4816   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.1085   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -1.2109    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.2047   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.8712    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.9359   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.9418    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.0120   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -1.2906   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -1.3216    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0852   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.1674    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.9906    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0668   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -0.2210   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
23
41
69
4
64
66
11
55
8
65
47
10
53
50
35
2
32
67
62
16
3
39
54
19
17
31
42
24
56
59
5
60
26
63
52
40
33
46
49
12
6
21
29
58
15
45
14
38
57
43
44
34
70
13
61
25
37
20
28
36
18
7
22
30
9
27
51
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
7 0.06
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000023400000001

> <PUBCHEM_MMFF94_ENERGY>
-1.3271

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411138035017420362
12932764 1 17274808143372227087
14123238 8 18272369797625393710
14325111 11 18410573963845562642
190213 19 17167865261719869266
20645477 70 17703799063912857806
20719005 15 18410575093622376074
20828058 44 8646768889543393300
21293036 1 17846780715112650586
23402539 116 18411411830798451423

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
8.23
0.94
0.59
3.82
0.11
0
0.45
-0.27
-0.48
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.614

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
444
  -OEChem-09031415243D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.0766    2.9472   -0.1114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.2961    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.0989    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.6385    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.4630   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6897    1.6008    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.3668   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.4230   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.3505   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.2181    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.6518    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    0.7148    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.5198    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.2430   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.9919   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.3896   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4890    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3755   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.0608    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.1681    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.3274    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.7841   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.1929    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.1262   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    2.1034   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.0972   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.9194   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.8951   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.9019   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -2.1483   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.3988    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.5971    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.6563   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.7867   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
24
22
13
2
29
26
5
28
11
15
21
31
18
27
30
19
6
12
23
1
20
17
7
9
16
4
14
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.42
11 0.09
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.36
2 -0.57
3 -0.9
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
5 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
4 4 6 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000001BC00000003

> <PUBCHEM_MMFF94_ENERGY>
55.7207

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337667521404462597
10608611 8 18342738498595038769
10646746 165 18410855438885615820
10871710 139 16398299812172307656
11132069 177 18409726304731223269
11615756 256 18411146809277462269
11715629 250 18273213109969150509
12006461 19 8430310251359436081
12162725 195 18333734645219937868
12173636 292 18339922615637009525
12403259 415 18273497888134667840
12403260 363 18408878555591206884
12596602 18 17023457681034990944
12788726 201 16956486561121240202
13081056 2 18343584061717839072
14614273 12 17968087591433116759
14739800 52 18047465910347465856
15219456 202 18202007603083225070
15775835 57 18186802452418853265
1741750 31 18268711606797692289
17802600 8 18412822508016138720
18186145 218 18200889382583045790
19107657 47 16008740333778198996
192875 21 18189045546487109493
200 152 16917069953474312055
20281475 54 9367352530719757196
20510252 161 18413110580389501617
20645477 56 18340493262098095213
20645477 70 16988854864945384694
20671657 1 17903638484536278563
20671657 53 16913995594815493382
21069387 34 11675168120055654603
21524375 3 18411138034695972306
22182937 141 18199757951254692281
22485316 2 10231759976453181286
23402539 116 18338789121547700343
23557571 272 18339654437631315631
23559900 14 18057041307440726334
305870 269 18187362069472826459
351380 180 18341607144322284440
4028521 119 18409442566755088853
474 4 17967819327380273213
5104073 3 18411420600641771907
5281201 14 18059868220269800638
58051976 378 18411978066101115223
6333272 397 18187932819139221347
69090 78 18130785693717150711
7364860 26 18195526991281375579
9709674 26 18341620321039823407
9925002 15 17051321672056444543

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
8.11
2.39
0.98
1.45
0.98
-0.09
2.84
0.18
-1.4
0.07
0.86
0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.343

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
204
  -OEChem-09031415243D

 17 17  0     1  0  0  0  0  0999 V2000
    0.0265   -2.0993   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.9195   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.4036    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    1.0662    0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.6471   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.8619   -0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.8679   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2034    0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0745   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.4261   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3091    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.0411    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0303    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.2189   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.5576   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.4540   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.7077   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 0.69
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.73
6 -0.49
7 -0.8
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
000000CC00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.747

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18202001066185036042
12932764 1 18339081596141247824
14325111 11 18409448089618781561
14993402 34 18334013916794166276
15310529 11 17458340866300926840
15775835 57 18187087269107194460
16945 1 17917713500091517681
20645476 183 18187375375608479238
20653085 51 18261122901585117876
21040471 1 18413668019462129379
23235685 24 18411979148301043733
23552423 10 17974285731272506492
2748010 2 18055340594885675761
369184 2 17632573876842579562
528862 383 18116985594443746059

> <PUBCHEM_SHAPE_MULTIPOLES>
188.84
4.72
1.39
0.76
1.06
0.67
-0.03
-1.65
0.54
-0.31
0.12
0.37
-0.04
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.604

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
89
  -OEChem-09031415243D

 28 28  0     1  0  0  0  0  0999 V2000
    0.7286    0.7343   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.5041    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.7767    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.5458    1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.5171    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.9932   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.1844   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.5327   -0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4558   -0.2172   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.4100   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.6763   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -1.7017   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.4619    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.6212    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.9161    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.8343    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -1.5398    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.0409   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.1748   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.5626   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.8462    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -1.0814    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.9256    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.0087    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    2.7977   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.1532   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    2.3048    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.5176    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
32
71
81
82
36
58
67
84
79
10
86
50
83
73
30
20
87
74
69
59
29
9
4
28
68
97
40
89
94
54
6
95
88
72
39
45
48
53
33
22
14
76
90
7
70
43
38
46
57
15
34
62
5
52
35
78
25
2
11
31
27
66
91
16
23
3
12
85
80
56
24
37
21
26
64
8
17
60
77
96
41
19
61
18
63
44
93
13
55
51
49
65
92
47
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.09
11 0.1
12 -0.15
13 0.08
14 0.66
15 -0.15
16 -0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
25 0.4
26 0.4
27 0.45
28 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.9
7 0.06
8 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_CONFORMER_ID>
0000005900000001

> <PUBCHEM_MMFF94_ENERGY>
49.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342457032208165288
11132069 177 18410006654468616033
12119455 92 17489020457883733191
122479 349 18201440238256662753
12251169 10 18408599232662299230
12382932 28 18409733980022267635
12500047 106 18338234864824266279
12507560 40 18343021107722657962
12633257 1 18340484448392427874
12932764 1 17168135733027304014
13296908 3 18410013255712244990
13705890 14 11746932101296634734
14289901 80 18341612688940655282
14866123 147 16255619924841695446
15219456 202 18273496775431987970
15653759 3 18412544297436002290
15775835 57 17274815909047599248
16945 1 18041000605380369207
17804303 29 18338526226889785918
17834072 14 18262787579828194351
18175812 5 18342740706224033990
18186145 218 18059303058513683999
19049666 15 18055638304601421014
20361792 2 16226044509157150630
20510252 161 18342464750812905825
20528008 55 18341890784062732599
20645476 183 13183024029380911053
21065199 12 18412825810962027650
21501925 9 18188494704315455639
22169311 14 18342175535941390386
23388829 49 17906446976140240407
23402539 116 18341889689468766039
23557571 272 18129955579955444615
23559900 14 18412545375578373110
2748010 2 17611193654729886991
5104073 3 18410296912548043698
69090 78 18342453716984263759
84936 182 16967995754650716373
90316 7 17967247581534692933
9882013 296 18115865372689052388

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.06
1.92
1.01
1.56
0.07
0.12
0.34
1.86
-0.5
0.01
0.55
0.17
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.283

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
