54719543
  -OEChem-09031415183D

 95 97  0     1  0  0  0  0  0999 V2000
   -2.9588   -0.2606   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.0692    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -4.2209   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    2.6003    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    4.2077    2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.5103   -0.7515 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.2296    1.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.6253    1.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.5656   -0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3339   -1.4378   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    0.0261   -2.4357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3109   -2.5627    0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3856    0.6678   -1.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2634   -3.9459   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.9385   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    2.0098   -0.9273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594   -4.3202    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4397   -4.9094    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.8846    1.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5744    0.5528   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.8710   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.7288    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -5.2541    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -2.0606    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -2.7805    2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    3.6159    0.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4671    3.6293    1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3258    3.2068   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -4.6835    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.2453    1.9777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757    5.0179   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.5515    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    2.4061    3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    2.2658    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.5264   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.8175   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.5624   -1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.1445   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.8896   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.1805   -2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    0.8056    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5214   -3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -2.1055   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.6432   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    0.1481   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.6037    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.7425   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -3.9063   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -4.3668   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -1.1505   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -2.8611   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    2.6501   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -5.1309    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -5.8546   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -2.4007    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    0.4557   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.6102   -3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.0021   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    1.3688   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    1.2556    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -5.4501    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -6.2234    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.2105    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.0989    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -2.9855    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.3297    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.7341    2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -3.1639    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    3.1771   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -5.1110   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    4.2939    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    3.7213    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.8710   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    3.0509   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -4.4661    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -5.4180    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -3.7759    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.5901    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    5.5110    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    5.6447   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    4.9703   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    1.3984   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.5415    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    1.4659    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    2.6797    4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    3.1847    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    5.1411    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    3.2558    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.4762    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    2.1106   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.9296   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -0.1339   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -1.6006   -3.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -0.3775   -4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.2339    2.9188 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 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 70  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 87  1  0  0  0  0
  6 38  1  0  0  0  0
  7 41  1  0  0  0  0
  7 95  1  0  0  0  0
  8 41  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 14 18  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 24  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 28  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  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 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 34  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 39  2  0  0  0  0
 37 90  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 40 42  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54719543

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
12 0.28
13 0.28
16 0.06
17 0.28
19 0.28
2 -0.56
22 0.45
26 0.06
27 0.28
3 -0.68
34 0.14
35 -0.14
36 0.09
37 -0.15
38 -0.17
39 -0.15
4 -0.57
40 -0.14
41 0.63
42 0.14
5 -0.68
6 -0.83
7 -0.65
70 0.4
8 -0.57
87 0.4
9 0.28
90 0.15
91 0.15
95 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 28 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 33 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
3 7 8 41 anion
5 1 9 10 11 13 rings
6 2 12 14 17 18 19 rings
6 35 36 37 38 39 40 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>
3

> <PUBCHEM_CONFORMER_ID>
0342F43700000001

> <PUBCHEM_MMFF94_ENERGY>
131.8219

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18263659484539413051
11285246 1 18340780285819332492
11828532 37 17685759625380542707
12202916 173 17698126846211619612
12522641 126 17544752331970773253
12712778 12 18192127486718040768
12788726 201 18190192349978500701
14725015 67 18123734603448004331
15351339 4 18338790135154843827
17627616 140 17978518533127344916
17809404 112 17628925818238706090
17974551 9 17270344302890067281
18603816 31 18043811975636130298
19319366 153 18268418058456883397
19611394 137 18128525154732027048
20764821 26 18410565180521495707
21792965 302 17471321881516144860
22223350 30 17541108992722535027
22440779 20 16695046709324794404
3493558 16 18049428262801577299
474144 1 17763186834485555925
9961470 85 18121758557223799403

> <PUBCHEM_SHAPE_MULTIPOLES>
817.39
10.29
7.69
3.26
9.05
6.09
0.77
-2.78
5.22
-5.43
-4.95
2.84
-0.84
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1691.885

> <PUBCHEM_SHAPE_VOLUME>
468.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54682933
  -OEChem-09031415183D

 54 57  0     1  0  0  0  0  0999 V2000
    4.4076   -2.3742    2.1161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.0873   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -2.8764    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    2.4604   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.4865   -3.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.0425    2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.9803   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    3.2347    1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.8651   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.3755   -0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    2.8004    1.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -1.2967   -0.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6403    0.0032   -1.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2554   -1.5726    0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9124   -1.5290   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7645   -1.2938    0.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8998   -0.1812   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.1221   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.2582   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.0301    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.8768   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    1.2507    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.7619   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.7539    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.5324   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -2.5423   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -1.4322    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -3.1549   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    2.5243    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -0.9374    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.5841    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    0.1169    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    1.3756    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -2.1497   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -0.8609    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -2.2714   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.1393    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.7672   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -3.5197    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -2.4201   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -3.4630   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.6993   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -2.2152    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.4716    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013   -1.6377    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.9432   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -3.4903    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    3.2091   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    1.9830   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.0152    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    2.1902    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    2.1836    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.6497    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    3.4339    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  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 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 23  1  0  0  0  0
  7 49  1  0  0  0  0
  8 29  2  0  0  0  0
  9 31  1  0  0  0  0
  9 54  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 29  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  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 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  1  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 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
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682933

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.81
11 -0.8
13 0.48
14 0.28
15 0.28
16 0.33
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 0.49
21 -0.17
22 0.03
23 0.05
24 0.03
25 0.03
26 0.27
27 0.27
28 -0.3
29 0.62
3 -0.68
30 0.18
31 0.08
32 -0.15
33 -0.15
38 0.4
39 0.4
4 -0.53
46 0.15
47 0.15
48 0.45
49 0.45
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.37
54 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 11 donor
1 2 acceptor
1 2 donor
1 22 anion
1 3 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 12 13 14 15 17 18 rings
6 12 13 16 19 20 22 rings
6 15 17 21 23 24 25 rings
6 24 25 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
132

> <PUBCHEM_CONFORMER_ID>
0342653500000001

> <PUBCHEM_MMFF94_ENERGY>
118.1812

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.424

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15410331195344744528
1100329 8 15450825761993300366
11578080 2 18187080620698547277
11595378 159 17775564268881640658
11640471 11 17345455012800088894
12156800 1 14307557913295891167
12363563 72 16153428363254269934
12422481 6 17676495995551013897
12633257 1 18191304884253040776
12788726 201 18127987483927188249
12892183 10 18343579621117352362
13140716 1 17971177154587932990
13224815 77 18187366523722859158
133893 2 16734985386370196399
13583140 156 17416955154232374410
14223421 5 18336826399103195238
14341114 328 18129953389274034955
14747281 78 12964925951526992555
14787075 74 18196369453658821247
15840311 113 18265343820505099489
17349148 13 18334573593998604974
17809404 112 15936408995968418280
17974551 9 17759828960297091784
18981168 100 15912774877401855413
20715895 44 18188760657623211309
21756936 100 18059294374781297712
21864079 5 18273213080421396184
23419403 2 17043699874580141287
23559900 14 17628666088390725983
3459 110 18337953389842131792
392239 28 18270400623660345787
404807 14 17682658650307717115
460360 51 17968373434317954710
469060 322 18272093854440155465
57527293 21 17203620276566066919
57527585 21 15697442109682800609
6287921 2 18341906151366605774
7097593 13 18194973932790130550

> <PUBCHEM_SHAPE_MULTIPOLES>
624.08
9.39
3.43
2.34
3.35
0.61
-0.53
-1.27
5.19
-0.23
1.02
-0.87
0.71
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1376.123

> <PUBCHEM_SHAPE_VOLUME>
333.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54680690
  -OEChem-09031415183D

 53 56  0     1  0  0  0  0  0999 V2000
    4.5587   -3.2201    1.2030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.9692   -2.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -1.4748    1.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    2.0015   -2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    2.5685    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    2.4752   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -1.3452    1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    2.3725   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.8072    3.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.2757   -1.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    1.4603    2.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.9737   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5594    0.5649   -1.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4637   -1.5094   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.0897   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.4865   -0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0271    0.4017   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.0622   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.6258    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0985    1.2383    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -0.7865    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.6172    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.9175    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.1124   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.4269   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.8410   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -1.8666   -2.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.5808    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3529    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.0775   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -0.9220    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.4068    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -1.3917   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.6063   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -1.1748    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.5472   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.5569   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.6990    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    1.9396   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.3035   -3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -2.9128   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -2.8745   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -1.2288   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -1.8447   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -1.8426   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.5313    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.8992   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.8414   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -1.4256    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    0.9071    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    1.0718    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    1.9449    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    2.6271   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  2  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  2  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 29  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  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 17  1  0  0  0  0
 15 19  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
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  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
 25 30  2  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680690

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.81
11 -0.8
13 0.48
15 0.14
16 0.33
17 -0.12
18 0.49
19 0.42
2 -0.68
20 -0.06
21 0.49
22 0.03
23 -0.14
24 0.05
25 0.03
26 0.27
27 0.27
28 0.18
29 0.62
3 -0.68
30 0.08
31 -0.15
32 -0.15
39 0.4
4 -0.57
46 0.4
47 0.45
48 0.45
49 0.15
5 -0.53
50 0.15
51 0.37
52 0.37
53 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 11 donor
1 2 acceptor
1 2 donor
1 22 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 17 18 rings
6 12 13 16 20 21 22 rings
6 15 17 19 23 24 25 rings
6 23 25 28 30 31 32 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>
132

> <PUBCHEM_CONFORMER_ID>
03425C7200000001

> <PUBCHEM_MMFF94_ENERGY>
102.8934

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.413

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 14763806207623531061
10928967 22 18115873997300699586
11007060 377 18113899420772525752
11135609 201 16055450964535652850
11552529 35 18271240650745114834
11578080 2 18126536103442015157
12107183 9 17908987608679301274
12166972 35 18192706963642436823
12236239 1 18342173414406998511
12422481 6 18263936435971217584
12596602 18 17989204871970166376
12633257 1 18271813358795095904
12714826 92 15068633686021274089
12788726 201 17846220007528076063
13140716 1 18116149965774960470
13224815 77 17749104470404543790
13544653 18 17967249789115701910
13583140 156 17822287921299498958
13726171 33 16629700559784546776
13782708 43 15864647166637895947
14068700 675 17773860069288380727
14294032 229 17346330259001060945
14341114 328 18272944812179288816
14739800 52 17630880711231819528
14849402 71 18198619021103103408
15163728 17 15983158955135032081
15361156 5 17604714348650577212
17349148 13 18342449387261623278
17980427 23 18343591745942027877
19377110 9 18272080630778961642
200 152 18337661005754140335
20511986 3 18412259524314928593
20739085 24 18188788175341370540
21033648 29 16732975461887337782
21033650 10 17344938341282876994
23557571 272 16486986115014499079
23559900 14 17095513028482724006
25147074 1 18342463668006672749
3633792 109 18335972117713956823
392239 28 17822013129476524298
4015057 19 17458899439867615549
460360 51 18189338978984925830
5104073 3 18187635861501812896
5283173 99 16661746830855066119
57527295 17 16734361912392286671
7808743 9 17489319533578667321
9849439 229 16698106456737177497

> <PUBCHEM_SHAPE_MULTIPOLES>
603.5
11.83
2.8
2.2
7.91
0.05
-0.51
3.09
-2.59
0.53
-0.22
-3.29
-0.55
-3.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1328.939

> <PUBCHEM_SHAPE_VOLUME>
323.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54679384
  -OEChem-09031415183D

 60 63  0     1  0  0  0  0  0999 V2000
   -2.7815   -1.2802   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -2.4911   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.4267    0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -2.9097   -0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    1.8479    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -3.0051   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.1008    3.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    1.2076   -1.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    2.4913    0.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -0.7058    2.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.7727   -1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8667   -0.7518   -0.9483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5494    1.3726   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.7310   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0446    1.4929   -0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7720   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.4272   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.3176    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.1283    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    1.0846    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.4831    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -0.2825    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -1.5354   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.9121   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.0979    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    1.5698   -2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    1.9233   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.6551   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -0.7379    2.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    0.3417    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.0330    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    3.3945   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    3.0263    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    0.9746   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    1.2773    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    2.4501   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.0022   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    2.5741   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    1.4034    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    2.3345   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -2.2231   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    1.4623   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    2.9873   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    1.8631   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    2.5960   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.8844   -3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555    1.4926   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -2.5867    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -3.1853   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    0.8119    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -1.6095    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -0.4016    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -0.9949    3.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.3267   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    2.9752    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    3.4647   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    3.0531   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    4.4009   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    2.4655    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    4.0734    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 48  1  0  0  0  0
  4 23  1  0  0  0  0
  4 49  1  0  0  0  0
  5 20  2  0  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7 29  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 25  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  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 16  1  0  0  0  0
 14 18  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
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  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 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 30  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 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 55  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679384

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.8
12 0.48
14 0.14
15 0.33
16 -0.12
17 0.49
18 0.14
19 -0.06
2 -0.57
20 0.49
21 -0.14
22 0.03
23 0.05
24 0.03
25 0.1
26 0.27
27 0.27
28 0.08
29 0.62
3 -0.53
30 -0.15
31 -0.15
32 0.37
33 0.37
4 -0.53
41 0.4
48 0.45
49 0.45
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.37
54 0.45
6 -0.53
7 -0.57
8 -0.81
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 22 anion
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 9 cation
6 11 12 13 14 16 17 rings
6 11 12 15 19 20 22 rings
6 14 16 18 21 23 24 rings
6 21 24 25 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
288

> <PUBCHEM_CONFORMER_ID>
0342575800000001

> <PUBCHEM_MMFF94_ENERGY>
126.8732

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.33

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18113903706606392898
11370993 144 18336836294560204128
11640471 11 16629691609235906027
12236239 1 17345740894429264677
13140716 1 18412827975736204070
13224815 77 18335701667633269804
13583140 156 18260829271903694074
14950920 106 18335714835770852594
15361156 5 18259985955486620812
17349148 13 16845280631683477844
1813 80 15502951829775205383
20554085 129 16589412100533362973
20681651 13 17988636462485654902
20739085 24 18335428997672176052
20775530 9 14565379654708654577
21033648 144 18339908368719169388
21033648 29 18260541242981008752
21033650 10 14835858299903304890
21133410 52 16389326689520084210
21756936 100 16916520257900645384
21792961 116 18118690912353705390
22122407 14 18130793304684380489
22907989 373 16486402334369582911
23559900 14 17677338199613854006
23569943 247 17199112107062398022
335352 9 18342165636890995838
3380486 145 18264215867229316825
3459 110 18337401555116840818
3552219 110 17629202891011159959
376196 1 17901079959796907893
4015057 19 18339344319212155677
460360 51 18201443588320650214
469060 322 18048315840854893607
5081480 168 16627463990093139044
5104073 3 18339350951110451314
5252454 2 18057612160328949776
57724786 102 18341338811998708200
602551 16 16805334287983822226
9849439 229 13971739849629403883

> <PUBCHEM_SHAPE_MULTIPOLES>
623.1
12.28
3.24
2.29
6.13
0.41
1.21
5.11
2.62
3.04
-0.17
-4.17
-0.14
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1368.228

> <PUBCHEM_SHAPE_VOLUME>
330.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676345
  -OEChem-09031415183D

 56 59  0     1  0  0  0  0  0999 V2000
   -4.4756   -1.9659   -2.3378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.5329    2.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.7355   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.0266    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    2.1249    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.7864    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.1957   -2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    2.9646    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.9973   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.5375   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    3.3123   -1.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.4325    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8750   -1.6167    0.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2522   -1.5272   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.2816    1.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7441   -1.3240   -0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3048   -1.8879    0.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8001   -0.3592    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.1976    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.0771    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.6097   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.0524   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.6496    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    1.2487   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    0.6015    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -2.6398    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -0.6428   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -2.8251    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.4703   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    1.7493    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.5960   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.5040   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    1.6996   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -2.3828    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -2.4658    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.4239   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.6716   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -2.0538   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -3.5928    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -2.8939    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -2.0552    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.2343    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.5745   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -2.8287    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -3.6510   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -3.0563    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -2.1227   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -0.4485   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -1.7773   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.7820    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    1.6681    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    0.4983   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.5874   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.9395   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    4.2556   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    3.6198    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  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 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  8 56  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 54  1  0  0  0  0
 11 55  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
 14 37  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 38  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  1  0  0  0  0
 21 27  2  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  2  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
 27 32  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 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.81
11 -0.8
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 0.18
28 0.27
29 0.27
3 -0.68
30 0.08
31 0.62
32 -0.15
33 -0.15
4 -0.57
42 0.4
43 0.4
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
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 25 rings
6 21 25 27 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
132

> <PUBCHEM_CONFORMER_ID>
03424B7900000002

> <PUBCHEM_MMFF94_ENERGY>
117.4108

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17979031022270044872
11578080 2 18202844357766360232
11595378 159 8358250458646249821
11640471 11 17532073046849995331
12156800 1 14137144923734268397
12160290 23 15910272358919687874
12166972 35 18341608183525165038
12363563 72 16200432446597356371
13224815 77 17988923413888669647
15238133 3 17024296432022946696
15664445 248 17623562456157381777
17349148 13 18272368611961615242
17809404 112 15410611424501552925
17980427 23 17903317671759165952
1813 80 16738587150229858762
18981168 100 16226338108836950864
20775438 99 16981760970653125639
21033648 29 15357696366689584805
21756936 100 14418145023349051798
21781051 124 18410289208505984939
21864079 5 18261107483132508405
22907989 373 18339930419645210023
23419403 2 17341776012787091520
23559900 14 18130492085563200307
238 59 18197224860778449340
25222932 49 16341142597480785679
3388396 114 18338517576778770917
469060 322 10416524960154332354
474 4 16009018527779723087
495365 180 15286179728193781275
5252454 2 15864076442466659545
57527295 17 17604163583704399642
5895379 119 18410565171937088736
7399639 24 17466254206331765594
9709674 26 18129364034183613115
9981440 41 17756151442385830008

> <PUBCHEM_SHAPE_MULTIPOLES>
624.08
9.25
3.39
2.42
1.87
1.24
-0.65
-1.33
5.59
-0.49
0.8
-0.38
0.21
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1373.74

> <PUBCHEM_SHAPE_VOLUME>
333.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54676344
  -OEChem-09031415183D

 56 59  0     1  0  0  0  0  0999 V2000
   -0.3344    2.5318   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.7878    2.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.6242    3.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.8853    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.1794    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -0.8354   -2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4633    0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -3.4606   -0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    1.1415   -0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -3.5006   -0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    1.3889    0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9637    1.8304    0.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.4863   -0.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4693    0.4333    1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7220    0.9902   -0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3160    2.0946   -0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0558    0.7354    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    0.6173    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.0339    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.8396   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.4650   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.1922    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.4631   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.2397    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    3.1255    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.7846   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    2.5107    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    0.7857   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.3594   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -2.8984   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -0.3305   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.4012   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.4083    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.7652    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.5573   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.5943   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    2.5245   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.7679    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    4.0681    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    3.3491   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    3.3632   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    0.1231    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    1.6188   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    2.7477    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    3.2542   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    2.6580    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    1.3195   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.2913   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.0284   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -1.3803    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.0102    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.3632   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -2.2679   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -2.9969   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -4.4885   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.1234    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  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 31  2  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 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676344

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.68
10 -0.8
12 0.14
13 0.28
14 0.48
15 0.33
16 0.14
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.62
31 -0.15
32 -0.15
4 -0.53
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 23 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
420

> <PUBCHEM_CONFORMER_ID>
03424B7800000001

> <PUBCHEM_MMFF94_ENERGY>
106.7304

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14996869674684043238
10764073 3 17830780575130425331
107951 10 17822022981852328843
10863032 1 18339639052731400637
11578080 2 18058444472860814721
11595378 159 11602827912305086632
11640471 11 12468909979246986624
12173636 292 15502374517297827605
12363563 72 16128656353480048664
12553582 1 18339375063151789624
12596599 1 18272665553711190030
12788726 201 18127138472315128784
13224815 77 18202008754682774526
13782708 43 16342562029482010959
15664445 248 17402599144788638567
17349148 13 17489033673202983005
17809404 112 17489295400389721086
17980427 23 17024860709818114956
18981168 100 14274001217562711259
19319366 153 17531246102410774482
20764821 26 17984165685531942758
20775530 9 17769375259774392814
21781051 124 18201434801550947951
22393880 68 18339367478239642716
23227448 37 15575298556536853605
23419403 2 13447370139718333033
23559900 14 18130782386914085976
238 59 17317889410209645510
3027735 51 17913493432645790375
35225 105 15336350439237239618
4280585 95 18411131421353405558
463206 1 18336263427992065434
6442390 28 15213311793870126193

> <PUBCHEM_SHAPE_MULTIPOLES>
601.63
8.76
3.33
2.24
2.78
1.59
-0.93
0.43
4.63
-1
0.6
-0.05
0.03
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1329.493

> <PUBCHEM_SHAPE_VOLUME>
317.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54675785
  -OEChem-09031415183D

 54 57  0     1  0  0  0  0  0999 V2000
    2.4955   -0.3804    2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.7316   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    2.1920    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.1352    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.5277   -2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.4384    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    3.3493   -1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    2.4486    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.1690   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    3.3819   -1.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -1.3248    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4682   -0.1950    1.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2633   -1.5560   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9448   -1.7590    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7595   -1.0677   -0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0545   -0.5453    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -0.2930    2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.1995    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.3177   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -2.0872   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.4465   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.3449    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.9705   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.2103    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -2.4623    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.9788   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -3.3682   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.8135   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -1.0529   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.2605   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -0.0041   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    1.1503   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.2730    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -0.7250   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.6119    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.7883   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3873    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.4808   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -2.5406    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -3.3015   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -2.6059    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -1.6300   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    0.0621   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091   -1.1974   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -4.1744   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -3.6662   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    3.0586    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -1.9302   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    1.3881    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.0880   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    1.9621   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.8975   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    4.3226   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    3.0348    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 28  2  0  0  0  0
  8 30  1  0  0  0  0
  8 54  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  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
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  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
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675785

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
10 -0.8
12 0.48
13 0.28
14 0.28
15 0.33
16 -0.12
17 0.49
18 -0.06
19 0.49
2 -0.68
20 -0.17
21 0.03
22 0.05
23 0.03
24 0.03
25 0.27
26 0.27
27 -0.3
28 0.62
29 -0.15
3 -0.53
30 0.08
31 -0.15
32 -0.15
37 0.4
38 0.4
4 -0.57
45 0.15
46 0.15
47 0.45
48 0.15
49 0.45
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.37
54 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 21 anion
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 cation
6 11 12 13 14 16 17 rings
6 11 12 15 18 19 21 rings
6 14 16 20 22 23 24 rings
6 23 24 29 30 31 32 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>
168

> <PUBCHEM_CONFORMER_ID>
0342494900000001

> <PUBCHEM_MMFF94_ENERGY>
107.1455

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340488992383463070
10930396 42 18049688929706166386
11578080 2 18202277039868148032
11640471 11 17678156369487844731
11828532 37 17416662792430875597
12107698 1 18187372064404919795
12166972 35 18342451526139336647
12363563 72 16056883532948459443
12892183 10 9871478633677816751
13004483 165 18044648695126206554
13134695 92 18186806833871005694
13224815 77 17967807276134505373
13583140 156 17749112175697621171
14341114 328 8646475345381656855
15238133 3 17096911499883514289
17349148 13 18202280264781951259
17980427 23 17846505811826332064
1813 80 17028504194372145714
18335252 114 18044359553679897733
18981168 100 16371292254286221848
192875 21 18342455919853892287
20775438 99 16480170376016363599
21033648 29 16081090385298656757
21781051 124 18410569618325758799
22393880 68 18197232531943078572
22907989 373 18058465364150758757
23559900 14 18200864162567083011
238 59 18267313207873678141
340366 18 18410009940129367983
57527295 17 17749395909879902682
5895379 119 18341328911798391157
7399639 24 17321855365625168074
9981440 41 17612594831839034096

> <PUBCHEM_SHAPE_MULTIPOLES>
601.63
8.95
3.34
2.21
3.62
1.09
-1.01
0.02
4.53
-0.98
1.14
-0.39
0.44
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.174

> <PUBCHEM_SHAPE_VOLUME>
315.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
54675776
  -OEChem-09031415183D

 56 59  0     1  0  0  0  0  0999 V2000
    2.5914   -0.7645    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.7046   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.4970    3.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    1.9068    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.3311    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.6557   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    2.6293    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    3.3074   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.3482   -0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    3.4533   -0.7408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.4318    0.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9469   -1.7735    0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2355   -1.4889   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.4377    1.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7293   -1.1214   -0.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3269   -2.0242   -0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9837   -0.6463    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.5394    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    1.0072    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.7450   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.3303   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.3160    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.3778   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.3627    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -2.9795    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -0.6881   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.7162    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.0834   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.5087   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    2.7992   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.4527   -1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.5517   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -2.4445    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -2.6960    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -2.2862   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.5560   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -1.7393   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -3.9344    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -3.2257   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -2.5533    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -0.0850    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -3.5467   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -1.5409   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.8806    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -3.4612   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -2.9353    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6178   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.0146   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -1.3965   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.4349    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.1584    2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    0.4811   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    2.4352   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    2.9930   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    4.4375   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    3.3010    0.4428 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 16  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  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 31  2  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 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675776

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.8
12 0.14
14 0.48
15 0.33
16 0.42
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.62
31 -0.15
32 -0.15
4 -0.53
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 23 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 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>
168

> <PUBCHEM_CONFORMER_ID>
0342494000000001

> <PUBCHEM_MMFF94_ENERGY>
109.1863

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18264768946926080973
10764073 3 17909787082724417352
11578080 2 18060696213124888128
11640471 11 17823396340720926579
11828532 37 17345447402814652445
12156800 1 14570902226537475545
12160290 23 15623731962057179651
12166972 35 18272364244016480239
12363563 72 15698000729965853307
12892183 10 9655581824618987639
13004483 165 18047465626742071418
13134695 92 18188778245392747950
13224815 77 18261672683469444507
13583140 156 17603584102368582715
14341114 328 8285900402688874694
15163728 17 17606410005986857172
15238133 3 17315056784366834993
17349148 13 18059855013150848191
17980427 23 17761447699185452096
1813 80 17101128019787158730
18335252 114 18046050576777990557
18981168 100 16660649612687045344
19930381 70 17618229850316174917
20775438 99 16552224641480789999
21033648 29 16515409564318853125
21731516 1 14548477854365412505
21781051 124 18412538822191976711
22907989 373 18130800005133268905
23419403 2 17128136509690034176
23559900 14 18201145620326936255
238 59 18125447650795493244
340366 18 18411700963253548783
35225 105 13927154579702596761
46194498 28 18265343965405444182
469060 322 10345033644643035002
474 4 16588011451146016831
57527295 17 17894640274959629754
5895379 119 18341605993086855048
7399639 24 17540276640475428290
9709674 26 17845352479879084283
9981440 41 17758115178648014072

> <PUBCHEM_SHAPE_MULTIPOLES>
601.63
8.92
3.36
2.23
1.98
1.41
-0.94
0.19
4.91
-0.86
0.66
-0.19
0.08
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1332.188

> <PUBCHEM_SHAPE_VOLUME>
316.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776148
  -OEChem-09031415183D

 79 82  0     1  0  0  0  0  0999 V2000
   -4.9039    0.7621    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1800    0.9899    2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -0.7509   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -0.7880   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108    0.0258   -1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6939   -2.9954    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.4771   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -0.7040    1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.6412   -2.2130 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1380   -0.9566   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662    1.6549    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4867   -2.0404   -0.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    1.1797   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.0945    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2868    0.8167    0.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4397   -0.5945    0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3783   -0.8530   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9871   -0.5777   -0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4559    0.3615    2.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    2.6020    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4978    1.2716    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -0.6045   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2488   -2.0147   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.3516   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.3880    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.5240   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -0.2562   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -1.2166    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    1.1879   -2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.0450    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    1.0039   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.7397   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.1824   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.5673    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124    0.2782   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.0827   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.4273   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    1.5779    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091    1.2891    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.9388    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.8155   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -2.2957    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426   -1.4149    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872   -3.6962    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    1.5448    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -1.3082    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4480   -1.8706   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -1.2862    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    0.7357    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   -0.7164    2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    0.4889    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.1721    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    2.9699    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    2.8307    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893    0.9114   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0113    1.7958    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0553    0.3493    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5264    1.9219    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.1516    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.8377    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9048   -1.2006   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0217   -2.8994   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    1.2407   -3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7861   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    2.2019   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    2.1378   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.8669   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -0.5245   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1721    0.1939   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    2.0903    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    2.7248    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -2.5062   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    2.3680    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411   -0.9199    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6593   -2.0157    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103   -0.6602   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -4.2882    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534   -3.6818    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298   -4.2052    0.5169 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 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 55  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 32  1  0  0  0  0
  8 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  2  0  0  0  0
 11 39  1  0  0  0  0
 11 73  1  0  0  0  0
 12 23  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 66  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 60  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  2  0  0  0  0
 36 67  1  0  0  0  0
 37 41  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 40  2  0  0  0  0
 38 70  1  0  0  0  0
 39 40  1  0  0  0  0
 40 71  1  0  0  0  0
 41 42  2  0  0  0  0
 41 72  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776148

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.56
10 -0.57
11 -0.53
12 -0.8
13 -0.54
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
2 -0.56
21 0.28
22 0.08
23 0.78
24 -0.14
25 -0.15
26 0.08
27 0.09
28 -0.15
29 0.14
3 -0.43
30 0.47
31 0.12
32 -0.07
33 0.54
34 0.09
35 -0.14
36 -0.15
37 0.28
38 -0.15
39 0.08
4 -0.36
40 -0.15
41 -0.29
42 -0.28
43 0.14
44 0.14
5 -0.68
55 0.4
59 0.15
6 -0.57
60 0.15
61 0.37
62 0.37
66 0.37
67 0.15
7 -0.16
70 0.15
71 0.15
72 0.15
73 0.45
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 14 19 20 hydrophobe
3 42 43 44 hydrophobe
6 1 14 15 16 17 18 rings
6 22 24 25 26 27 28 rings
6 34 35 36 38 39 40 rings
6 7 26 27 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
14

> <PUBCHEM_CONFORMER_ID>
017A0DD400000008

> <PUBCHEM_MMFF94_ENERGY>
169.0011

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10580692 12 18131070463555990096
11456790 92 17704068496106731800
12089408 11 18131069350937673868
13811026 1 17704078403678443829
14118638 360 16878215369286766856
14359421 15 17823977829057484794
14444916 359 18040999527660647978
150020 25 13840269216628330660
15131766 46 16770680031552194464
15247644 1 18113337530975219275
15840311 113 18339924926229869652
19315958 150 16988851579279670414
20105231 36 18113897161292810390
21362267 20 18339076102985026279
21792961 116 17022620858001313158
21792965 169 17095537171438062940
21927370 108 17822294552882765076
232437 2 18410011044358131558
23569917 315 18042129915882590115
3092352 35 18060135453077578502
3178227 256 17313107470710449376
3525247 94 18340766039745354815
439807 62 18333731296554221382
5028188 123 10665231458126137587
5381727 24 17846498145315204503
54039377 194 17385727980790083476
58083652 198 17168148983308128005
6081469 158 18259982657579289814
6201320 215 17703512078134722257
9962374 69 17749948993728559933

> <PUBCHEM_SHAPE_MULTIPOLES>
830.97
43.35
2.58
1.86
41.03
1.05
0.13
22.52
-16.2
2.35
-0.52
-2.48
-1.02
-2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1788.113

> <PUBCHEM_SHAPE_VOLUME>
454

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
24776142
  -OEChem-09031415183D

 84 87  0     1  0  0  0  0  0999 V2000
   -1.2566    2.5468   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -2.5771    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    0.1421   -1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.5462   -0.4132 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.7849    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -3.6819   -1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6402   -0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2062    0.4429    0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1487   -1.0023    0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7726    0.7582    0.6875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6048   -0.5781    0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7050    0.2950    0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5676   -1.8871   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    1.6845    0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0429   -1.5747   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    1.3021    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.8506   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    1.7781   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381   -0.3221    0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7010   -0.1929   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -0.2371    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -1.5485   -0.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.7551    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    1.4114    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    1.9934   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693    0.6878   -0.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9519   -1.6114    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    0.3016    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    1.5532    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.4171    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -3.5913   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    2.8444    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -4.5986    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.9178    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    2.9174   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.9935   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    2.8269   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.0474    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013   -1.0906    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.7893   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.6528   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.3458    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.2984    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -2.5276   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.2272   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    2.2407    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.8949    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.5331   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.9176   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    2.7556   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    1.4795   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.1171    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.6663   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.0815   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -1.0030   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -1.4081   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.2768    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.8301    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -2.7838    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    2.3986    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.5606    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    0.7868    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    2.5167    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    2.6565   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5449    0.9007   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.3272    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241   -1.3937    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -2.0945   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.3392   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    0.8057   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.5071    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.5888    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    2.9893    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    3.6926    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -4.1247    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -5.4067   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -5.0226    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    2.9829    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    3.0806   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    3.8667   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207    2.0932   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.3676   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    2.2023   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    3.8225   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 69  1  0  0  0  0
  2 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3 26  1  0  0  0  0
  3 70  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  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 20  1  0  0  0  0
  8 10  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 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  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
 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  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 52  1  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 22  1  0  0  0  0
 21 28  2  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
 25 63  1  0  0  0  0
 25 64  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 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  2  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24776142

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
12 0.14
14 0.28
2 -0.43
21 -0.28
22 0.42
26 0.28
28 -0.39
29 0.14
3 -0.68
30 1.05
31 0.66
32 0.14
33 0.06
34 -0.29
35 -0.28
36 0.14
37 0.14
4 -0.9
5 -0.9
6 -0.57
69 0.4
70 0.4
78 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 35 36 37 hydrophobe
3 4 5 30 anion
4 28 29 32 34 hydrophobe
5 9 12 17 21 22 rings
6 10 11 18 19 25 26 rings
6 7 8 10 11 13 15 rings
6 7 8 9 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
017A0DCE00000002

> <PUBCHEM_MMFF94_ENERGY>
143.4909

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.198

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17837498810367615487
10369192 42 18189898806323504508
10554248 39 18339066108995412301
10670039 82 17988658405601002496
10673678 19 18262808487766284716
10906281 52 18262809586723608761
11445158 3 18269829822649516142
11578080 2 18187072924407290085
131258 43 17487916518883517454
13140716 1 18127114493770892498
13540713 5 17986972759769945817
13782708 43 18040997276823491059
14790565 3 18268432528196545744
15082195 135 18342183237150074822
15131766 46 17679582513226281052
15183329 4 17275111660311342765
15297060 5 18268724981479177136
15840311 113 18187931621904169141
15961568 22 17894631486823981885
19319366 153 18342174501255302894
21033648 29 17676206841441848917
21033650 10 17024314007736068709
22149856 69 18272381884238255025
22393880 68 17773597315657361904
23522609 53 17845114929754826881
23559900 14 18271240508720699658
24771750 20 18339655511853363526
255183 451 17914622653243679662
27425 322 17095803355767132136
3004659 81 18409164407509175912
350125 39 18411979161666260032
4058900 60 18336272344312185738
4073 2 18262241122708120883
4144715 1 18260274053508356993
44880568 143 17895180084030005989
460360 51 18129394713013565969
46194498 28 18261390014718679364
5265222 85 17978236281047221772
59755656 215 18341609283348178370
6086070 43 17901089833699419069

> <PUBCHEM_SHAPE_MULTIPOLES>
726.23
15.68
4.36
1.63
11.48
2.68
-0.15
-5.24
-2.96
-8.14
-0.92
-0.66
-0.55
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1518.331

> <PUBCHEM_SHAPE_VOLUME>
408.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23958199
  -OEChem-09031415183D

 78 81  0     1  0  0  0  0  0999 V2000
    1.6527    0.5760   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    1.0479    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.6920    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.6664    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    1.0667   -3.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    1.0027    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    2.0051    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    0.3538    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.7789    2.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392   -2.1549    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    2.2632   -1.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.4692   -2.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.1163    2.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -1.9761    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6886   -2.2944   -0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2228   -1.2255   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.3052   -1.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3285    2.0037   -0.2146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562    0.3220   -2.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3537    2.8596    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.6115   -1.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4702    2.1074    1.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3984    1.4260    0.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8858    0.2018   -0.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3087    0.0589    0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2649   -1.4601    0.5778 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7106    0.6314    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7882   -0.1041   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3210   -2.1681   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -1.6219    0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6304    0.0728    1.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5298   -0.8276    1.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5890   -1.5329    1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3274   -0.5137    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3313    0.3745   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7976   -2.5841   -2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    1.5024   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0611   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.6529   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.2588   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    3.7399    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    3.2297    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.2351   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.8131    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.2014   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8292   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.2802   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.6823    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    0.6305    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    0.1471   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -3.2476   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.0408   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -1.8562    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    0.6565    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -1.8431   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    0.6458    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    1.5880    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.2231    2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.6274   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -2.3269    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461    0.1205    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.2257   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.5340    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -2.9748    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -1.9634   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -3.2955   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    2.0395   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -3.1970   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.2299   -3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -2.2569   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    0.1415    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    2.1708   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101    1.1211   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -1.8282   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215   -0.5610   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.2866    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9524   -1.4625    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    2.9789   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 59  1  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 27  1  0  0  0  0
  7 67  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 76  1  0  0  0  0
 10 33  1  0  0  0  0
 10 77  1  0  0  0  0
 11 37  1  0  0  0  0
 11 78  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 12 55  1  0  0  0  0
 13 22  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 26  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 30  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 34  1  0  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 17 18  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 21  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
 20 42  1  0  0  0  0
 21 24  1  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
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  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
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23958199

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 -0.68
11 -0.68
12 -0.9
13 -0.99
14 -0.99
15 -0.99
16 -0.99
17 0.28
18 0.28
19 0.28
2 -0.56
21 0.27
22 0.27
23 0.56
24 0.56
25 0.28
26 0.27
27 0.28
28 0.28
3 -0.56
30 0.27
31 0.56
32 0.28
33 0.28
34 0.27
35 0.28
36 0.27
37 0.28
4 -0.56
5 -0.68
55 0.36
56 0.36
57 0.36
59 0.4
6 -0.56
63 0.36
64 0.36
65 0.36
66 0.36
67 0.4
7 -0.68
71 0.4
74 0.36
75 0.36
76 0.4
77 0.4
78 0.4
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
31
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 16 cation
1 16 donor
1 2 acceptor
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
6 1 17 18 20 22 23 rings
6 2 17 18 19 21 24 rings
6 25 26 27 28 29 30 rings
6 6 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
016D92B700000001

> <PUBCHEM_MMFF94_ENERGY>
82.8318

> <PUBCHEM_FEATURE_SELFOVERLAP>
157.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 14404915635277013918
10940486 97 16950571029723399767
12128747 34 18261386711804334801
12633257 1 17203328935542581280
12677640 9 17488170694035920847
13383668 40 18338803300411007531
13583140 156 18339075003930762473
13782708 43 18334574680983786859
13811026 1 18334575729225001282
14068700 675 15574715811538211958
14747282 305 15983993523078179878
14767858 380 13479131306775597760
14856354 85 16950287299857210327
15064986 266 18341052896679973820
15183329 4 16917063361163606652
15537594 2 18272366482480554838
15849732 13 18342736325330914469
16994733 274 11383845856871950335
17349148 13 16917066698601362241
19319366 153 18411412896246415334
20567600 75 18335416859672396517
20715895 44 10665231449615337264
21987483 16 17127602426661052531
23559900 14 17822292444369540657
23622692 88 17418088832371995052
2838139 119 10015576173722504338
3383291 50 17561079202715076926
4107672 100 17386005014454274213
437815 12 18187365441338534801
513202 73 18272092634949134496
54039377 194 18059018277446689374
57527293 21 17978529838615664427
6009941 240 18114179701067885153
9896288 288 17343231719074822192

> <PUBCHEM_SHAPE_MULTIPOLES>
671.98
19.71
2.7
2.28
10.62
0.15
0.35
8.05
-3.8
1.37
0.24
-3.59
0.48
2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1394.491

> <PUBCHEM_SHAPE_VOLUME>
374.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23789070
  -OEChem-09031415183D

 87 90  0     1  0  0  0  0  0999 V2000
    1.7006   -1.2690   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    0.9968   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -1.1619   -2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.4719   -1.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.7694    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.3574    0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    0.1362   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -3.5492   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    4.8995   -1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    4.3301    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -2.3492    2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.9130   -4.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521    0.0026    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.4726    2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503    1.1112    1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -3.7399    1.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    3.7582   -1.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -2.0611   -1.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    2.3706    2.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -1.3667   -0.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6772   -0.0541    0.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1917   -0.1193    0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5392   -2.5861    0.7768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0551   -2.6287    1.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5636   -1.3204    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -2.0007   -1.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0655   -1.2062   -1.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2735   -2.4252   -0.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3616   -0.8195   -2.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5319    1.9782    0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2394    3.0589   -0.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2073   -1.2223   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2115    4.0681   -0.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4082   -2.1836   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0123    3.3550    0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4168    2.2698    1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2864   -1.8920    1.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4827    0.6572   -2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -0.3955    1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3196    0.4528    1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7671    1.4550    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    1.9487    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -1.4665   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.1267    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.1948   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -2.5930    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -2.8056    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -1.3670    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.1926    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -2.8646   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.4025   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.6750    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.4107   -3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    2.4151    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    2.5877   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -1.4221    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    4.7282    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.9085    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    1.0803    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -3.2107   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -3.8017    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -4.6183    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    2.9252   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    2.7100    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -2.4719    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -3.8161   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9511   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    1.2656   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -0.2208    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.2370    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -4.2948   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    3.0924   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    4.4363   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    2.0943    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.9621    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    2.4994    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    2.2232    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -2.7486   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.2813   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    4.3301   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    4.6904    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -2.1945    2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3489   -0.5384    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.8649   -4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791    1.9802    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    3.3827    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.0389    2.9386 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 32  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 36  1  0  0  0  0
  7 32  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 33  1  0  0  0  0
  9 80  1  0  0  0  0
 10 35  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 84  1  0  0  0  0
 13 39  1  0  0  0  0
 13 83  1  0  0  0  0
 14 41  1  0  0  0  0
 14 87  1  0  0  0  0
 15 22  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 24  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 31  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 18 34  1  0  0  0  0
 18 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 42  1  0  0  0  0
 19 85  1  0  0  0  0
 19 86  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 33  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 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 37  1  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 41  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 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23789070

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
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 0.56
33 0.28
34 0.27
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.28
41 0.28
42 0.27
5 -0.68
58 0.36
59 0.36
6 -0.56
61 0.36
62 0.36
66 0.4
7 -0.56
71 0.4
72 0.36
73 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 0.4
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 acceptor
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 33 35 36 rings
6 7 32 34 37 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <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>
016AFE0E00000001

> <PUBCHEM_MMFF94_ENERGY>
100.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
182.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18410292485555118946
10439779 11 18060706065827526265
10939801 23 18201154455570621432
11445158 3 18338225084973036487
11513181 2 16772678698344741421
11828532 37 17750530623481539859
12156800 1 18053687801202392732
12422481 6 17845932918712527122
12633257 1 18270961361864215943
13782708 43 17095237016799879370
14950920 106 18334576897340321043
15264996 154 18338815497237790670
19319366 153 17763465414686652565
20764821 26 18270981067738717709
24941158 1 16300672830306322837
3552219 110 17968955084944247790
474144 1 18269000945384924013
484985 159 17393308928722619122
513532 50 13829867789690786621
6086070 43 18118936210335202111
6371009 1 18201994469758977695

> <PUBCHEM_SHAPE_MULTIPOLES>
757.26
12.57
5.51
2.56
6.65
4.09
1.58
-7.26
-8.37
-3.47
0.24
0.58
0.04
-2.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1569.184

> <PUBCHEM_SHAPE_VOLUME>
425.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
21637995
  -OEChem-09031415183D

108112  0     1  0  0  0  0  0999 V2000
   -0.7759    2.1940    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.1862   -0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.4228   -1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.9882    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545   -0.2480    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.8984   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374   -2.3222    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176   -2.9606    1.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -0.2241    2.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346   -1.8452   -2.2069 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.4336   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    1.9879   -0.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4623    1.2871    0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4284    2.0179   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6329    0.7251   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3524    1.8245   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    1.8762    0.2829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0291    1.2703   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8290    1.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    2.0719    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    2.8676    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.7241   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6903    1.3856    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    3.1970   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    2.5929   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -0.5737   -0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2061   -0.0181    0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9786   -0.1220    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    0.6229   -0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5003    1.6154   -1.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0546   -1.2077   -1.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6225    1.6348    2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -0.9757    1.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9666   -2.4270   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    4.4795   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2119   -2.0566   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7965   -1.3752    0.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3785    1.3247    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -2.1741    0.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7978   -1.6125   -2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -1.4786    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0830   -3.3007   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0104   -0.8196    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -3.0651   -0.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4179   -4.2277   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.3802   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308   -2.1761    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    3.0155   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.1233   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.1742   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.7664   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.1894   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.4530   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.1903    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    1.3977    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.7060    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    3.1862    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    3.7560    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849    1.4214   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    2.4681    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331    1.1117    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    3.1027   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    3.4205    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    3.1665   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    3.2953   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -1.2896    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -0.5254   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.6070    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.7850   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.1295    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.1231   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    2.1717   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6136   -0.4827   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    2.6987    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.5636    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.2004    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.3948    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -3.2318   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739   -2.8167   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    4.6113   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    5.3371   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    4.5641   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7833   -1.3308   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007    1.8869   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    2.0250    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    0.6034    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -1.7863    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -2.2928   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -2.1293   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -0.7511   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -2.2329    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.9172    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.6609    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    0.5357   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -3.7586   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786   -4.0566    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0345   -3.0526    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7135   -1.6094    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261   -0.0544    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -3.5184    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375   -2.0280    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -3.8771   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -4.8131   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -4.9102   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    0.1274    3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -1.6600    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971   -1.4780    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   -2.8625    2.8803 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 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 37  1  0  0  0  0
  6 30  1  0  0  0  0
  6 94  1  0  0  0  0
  7 37  1  0  0  0  0
  7101  1  0  0  0  0
  8 39  1  0  0  0  0
  8 47  1  0  0  0  0
  9 43  1  0  0  0  0
  9105  1  0  0  0  0
 10 46  1  0  0  0  0
 11 46  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  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 35  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 30  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 31  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  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 30  1  0  0  0  0
 29 38  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 34  1  0  0  0  0
 31 40  1  0  0  0  0
 31 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 39  1  0  0  0  0
 33 41  1  0  0  0  0
 33 77  1  0  0  0  0
 34 36  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 36 83  1  0  0  0  0
 37 43  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 44  1  0  0  0  0
 39 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44100  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21637995

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.9
101 0.4
105 0.4
11 -0.9
12 0.28
13 0.28
14 0.28
15 0.28
17 0.56
2 -0.56
22 0.28
26 0.28
27 0.28
3 -0.56
30 0.28
37 0.56
39 0.28
4 -0.56
43 0.28
44 -0.11
46 0.91
47 0.28
5 -0.56
6 -0.68
7 -0.68
8 -0.56
9 -0.68
94 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 41 hydrophobe
1 45 hydrophobe
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
1 9 donor
3 10 11 46 anion
5 1 12 14 16 18 rings
5 2 13 17 20 21 rings
5 3 15 19 22 23 rings
6 4 17 25 27 29 30 rings
6 5 26 31 34 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014A2B6B00000004

> <PUBCHEM_MMFF94_ENERGY>
178.5107

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.893

> <PUBCHEM_SHAPE_FINGERPRINT>
10168742 298 17167860899036345739
10190108 129 18272938262469856541
10677351 27 18060143120105301342
117089 54 18269277868202976214
12522641 24 17631731693870046160
12539765 74 10881666998076847385
1361 4 18411135831852327846
13782708 43 18411697660286788332
13811026 1 18409725141396447167
14040221 304 15502370175608332174
14117953 113 11458414718793979176
14118638 360 18113903741515303372
14347332 77 18411978031520441428
15064981 194 12107795095025548133
15198563 99 16515953797284912341
15219648 78 15213031461391230352
15352257 5 18411419540074902015
15510800 12 18334579022811016979
16994733 274 9799688195348427149
17324776 126 17610613125751033402
18393751 57 11240009970972956197
19301679 30 18340772554762246173
19841028 212 18408322185470031259
2026 5 18041833996666768546
21033648 29 13470685932140495305
21362857 166 17821443573631617742
21792965 106 10879724177678082363
21814621 53 15769505213894307824
22149856 69 17703516501987420610
23522609 53 18266767755686560344
23569943 247 18409724046327986835
397638 26 15195289759340957415
4167350 143 17846769724376821767
4258327 124 10665230346046307289
44880568 143 16298656231733983253
513202 73 18411412891745460245
6712543 237 17203327815178902063
9831232 110 18337107852531560718
9962374 69 18334573543197007994

> <PUBCHEM_SHAPE_MULTIPOLES>
902.68
28.56
4.58
2.29
28.32
0.87
0.29
29.44
6.09
-2.91
-0.82
-0.28
0.58
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1893.352

> <PUBCHEM_SHAPE_VOLUME>
508.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9552079
  -OEChem-09031415183D

 64 65  0     0  0  0  0  0  0999 V2000
   -7.0962    5.5960    0.4022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    5.5609   -0.3987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -2.2017    1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -2.1892   -1.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.9586    0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -0.9683   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.9330    2.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.9477   -2.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070    0.0103   -1.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -0.0095    1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -2.1704   -1.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -2.1819    1.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -3.3529    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -3.3389   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -3.3438    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -3.3075   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -3.3714    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -3.3515   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -2.0857    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -2.0891   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -1.0399   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -1.0533    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650    1.3418   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    1.3184    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    1.6289    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.6004   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959    2.3703   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    2.3485    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    2.9445    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.9125   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    3.6859   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.6604    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784    3.9730   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    3.9424    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -4.2439   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.4791   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.4641    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -4.2286    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -2.4465    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -4.2107    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -4.1612   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -2.3982   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -4.2955    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -3.3728    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.3513   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -4.2811   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979   -2.7360    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823   -3.7731    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -2.7625   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -3.7833   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.1363   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -0.1565    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903    0.8526    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    0.8224   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9424    2.1600   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    2.1422    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081    3.1529    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    3.1168   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    4.4772   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403    4.4530    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -2.1690   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -3.0405   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -2.1838    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -3.0473    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 20  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 51  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 52  1  0  0  0  0
 11 21  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 22  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 14  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 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 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 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 53  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  2  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 56  1  0  0  0  0
 29 33  2  0  0  0  0
 29 57  1  0  0  0  0
 30 34  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9552079

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.18
10 -0.55
11 -0.85
12 -0.85
17 0.25
18 0.25
19 0.71
2 -0.18
20 0.71
21 0.55
22 0.55
23 0.1
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.7
30 -0.15
31 -0.15
32 -0.15
33 0.18
34 0.18
4 -0.7
47 0.4
48 0.4
49 0.4
5 -0.66
50 0.4
51 0.4
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.4
62 0.4
63 0.4
64 0.4
7 -0.85
8 -0.85
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 11 donor
1 12 donor
1 7 donor
1 8 donor
1 9 donor
4 13 14 15 16 hydrophobe
4 3 5 7 19 cation
4 4 6 8 20 cation
4 5 9 11 21 cation
4 6 10 12 22 cation
6 23 25 27 29 31 33 rings
6 24 26 28 30 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0091C0CF00000001

> <PUBCHEM_MMFF94_ENERGY>
107.0893

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.178

> <PUBCHEM_SHAPE_FINGERPRINT>
11476731 99 18341608153540197497
12013929 29 18337105670608767176
12975358 362 18337689605709652016
14428016 30 18408884070213391374
15705408 1 14620499139130675523
15950262 2 18410853261111012482
16989378 47 14476662119032883019
21647283 7 18334291007205496754
3525247 18 18410856563951821872
44880568 143 18343022164406192151
636783 231 18268998763779226368
636783 253 18412258454873865901

> <PUBCHEM_SHAPE_MULTIPOLES>
653.63
30.18
9.08
1.98
0.72
7.96
0
42.4
0.07
-0.21
0.01
0
-1.38
5.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.674

> <PUBCHEM_SHAPE_VOLUME>
378.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
7251185
  -OEChem-09031415183D

 38 40  0     1  0  0  0  0  0999 V2000
    0.6819   -2.6045    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.4046    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -0.8912    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.6613   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3362   -1.2152    0.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8589   -0.7481   -0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1089    0.7501   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9003   -1.4642    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.8769   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.6673   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.1128    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.7629   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.6302   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -0.5763    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.0670    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.8546    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    1.7424   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    3.0805    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -0.7970    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -1.0037   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.0576    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.2665    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.5335    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.0240   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.6924   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -2.2066   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    2.7046   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.4362   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.0150   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -0.1038    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.4266   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.7163   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    1.3182    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.7257   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    1.5947   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    3.9686    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.2566    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    2.9908    1.3854 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  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  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 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  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 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 13  1  0  0  0  0
 10 27  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
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  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 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>
7251185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
11 0.14
12 -0.12
13 0.14
14 0.71
15 -0.29
16 -0.28
17 -0.3
18 0.14
19 0.1
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.04
5 -0.05
6 0.38
7 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
006EA4F100000001

> <PUBCHEM_MMFF94_ENERGY>
39.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17983862181614631416
10608611 8 18409443674629888601
10967382 1 18337109067785414786
1100329 8 17043163866898713840
11132069 177 18337101281368409874
11578080 2 17024008385730313262
12011746 2 18335138717595452550
12382932 28 18339359643591592368
12696612 119 18335140899185585630
13140716 1 18048596211682404066
13897977 150 18336819810549672261
14223421 5 18337955700740180593
14251717 144 18410569621723329719
14251745 187 18336538335536213928
15196674 1 18335700516434250248
15219456 202 18409444774157249641
15536298 74 18413108359511529577
15775835 57 18127133193535954144
15881359 60 17611990022954530196
16945 1 18265886046312857082
17804303 29 18408887338768022940
20511035 2 18048602813474119782
20600515 1 17973724667041746180
20691752 17 17313108527351298077
20905425 154 18336825273800722980
21524375 3 18126002908499033890
22721475 48 18335703776119509044
22802520 49 16691321250069910814
2334 1 18335985362649116933
23402539 116 18268419153663403750
23463225 33 18260265282499634868
23557571 272 17765992797150897846
23559900 14 18047749291835676342
238 59 18052501543851003469
2748010 2 18334014982388985317
3060560 45 18060704983326858574
495365 180 18058423496456733721
53812653 166 18335419011028875612
5939293 188 18339916044062954176
7364860 26 18343025497036686301
7832392 63 18125724491597261721
81228 2 17476367101729727240
84936 31 17274826796557781542

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.68
3
1.06
3.79
0.81
0.3
-0.23
-0.81
-1.32
-0.22
-0.35
0.04
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.549

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6604200
  -OEChem-09031415183D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.1954   -0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -2.2743    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.2009   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -0.1748    0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.9581   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.0464   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    0.8415    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -0.6995    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.1629   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -1.2334   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.9850   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.4310    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.0022    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.6770    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    0.1176   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.4794   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -1.6179   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.6180    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    0.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -1.1011    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    2.6199    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    2.2402   -0.0003 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 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  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 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6604200

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 0.36
11 0.57
12 0.69
13 0.05
14 0.47
15 -0.15
16 0.22
17 -0.15
2 -0.57
20 0.37
21 0.06
22 0.15
23 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.3
7 -0.49
8 -0.51
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
0064C5A800000001

> <PUBCHEM_MMFF94_ENERGY>
34.232

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17918279774660862649
11405975 8 18340206280430115977
12107183 9 17763467218519617864
12916754 54 18411139108385029369
13167823 11 18411417302064722103
13533116 47 18410856568229743674
13675066 3 17846207809662355530
15196674 1 18410575058925125028
15477762 27 18410013209284918428
17834072 33 18409449206341933684
17844677 252 18411144610343838385
18186145 218 17822007575730460016
19422 9 18412830161690038752
1986462 14 18335703788941042541
200 152 18272084989912375337
20281475 54 18343580767815461657
20645477 70 18410575055147252462
21065198 57 18410855412910213636
21267235 1 18411145714113204894
221490 88 18408892845253576762
22485316 2 18411981390558691941
23402539 116 18342451539694054317
23559900 14 18409443708731216184
2871803 45 18186798063020539371
312423 11 18341909467081098144
3268164 11 16588296168812441375
3286 77 18335137558101930188
3545911 37 18410575119603384292
42 15 18411702058364499636
4214541 1 18338517439265229281
5104073 3 18341895164591914640
5374978 207 18411133653850384224
7495541 125 17774717657739094592
77779 3 18411138021774043216
9709674 26 18335708255760005234

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
11.68
1.93
0.56
2.87
0.1
0
3.9
0
-0.97
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.987

> <PUBCHEM_SHAPE_VOLUME>
166.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6602485
  -OEChem-09031415183D

 79 81  0     1  0  0  0  0  0999 V2000
    0.2300    0.1641   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    2.3645   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    0.0173   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.7008    1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    2.4311   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.6157   -2.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.7672    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -2.8954   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -3.8966   -0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -4.2374    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    3.2685   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.9143    3.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.0767    0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -1.0307   -1.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -1.1603   -1.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    1.8625    2.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    3.8781    1.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -1.4474    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870   -1.2951   -0.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.0739   -0.1917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5386    0.1333   -0.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4994    2.4435   -0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6360    1.0151   -0.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473    0.6349    0.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8216   -1.3060   -1.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935    0.4466   -0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2092    3.2587   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2657   -1.4985   -1.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2728   -0.9940   -0.5803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7692   -0.3595    0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7051   -1.4914   -0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9608   -2.8307   -0.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1848   -3.0930    1.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3281   -1.8825    1.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1625    4.4945   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    2.9826    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.0646    2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    2.5425    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    0.1046   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -1.2460   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.0416    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7695   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.6428   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.0721    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -2.0121   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    1.1481   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    3.5538    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -1.0113   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.6735    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788    0.5141    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -1.6174    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -2.8596   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -3.3327    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.7263    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    5.0241   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    4.2318   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    5.1821   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    3.0999    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    3.3277   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -1.5829   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -1.1014   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389    0.9261    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -2.9950   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.1542    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.9449    2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106   -3.7074   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -4.9752    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    0.9677   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899    0.1590   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954    0.1962   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.8405    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    2.3483    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.8798    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    4.5101    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    4.2702    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -1.4013    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -1.6147    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -1.4617   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753   -1.1644   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 22  1  0  0  0  0
  5 59  1  0  0  0  0
  6 25  1  0  0  0  0
  6 60  1  0  0  0  0
  7 26  1  0  0  0  0
  7 62  1  0  0  0  0
  8 28  1  0  0  0  0
  8 63  1  0  0  0  0
  9 32  1  0  0  0  0
  9 66  1  0  0  0  0
 10 33  1  0  0  0  0
 10 67  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  1  0  0  0  0
 12 71  1  0  0  0  0
 13 24  1  0  0  0  0
 13 38  2  0  0  0  0
 14 29  1  0  0  0  0
 14 40  2  0  0  0  0
 15 31  1  0  0  0  0
 15 39  1  0  0  0  0
 15 61  1  0  0  0  0
 16 38  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 38  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 40  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 19 40  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 35  1  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
 30 31  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
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602485

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.57
12 -0.68
13 -0.7
14 -0.7
15 -0.9
16 -0.85
17 -0.85
18 -0.85
19 -0.85
2 -0.56
20 0.28
21 0.28
22 0.34
23 0.56
24 0.25
25 0.28
26 0.28
27 0.28
28 0.28
29 0.25
3 -0.56
30 0.56
31 0.27
32 0.28
33 0.28
34 0.28
36 0.45
37 0.28
38 0.55
39 0.27
4 -0.56
40 0.55
5 -0.68
58 0.06
59 0.4
6 -0.68
60 0.4
61 0.36
62 0.4
63 0.4
66 0.4
67 0.4
7 -0.68
71 0.4
72 0.4
73 0.4
74 0.4
75 0.4
76 0.4
77 0.4
78 0.4
79 0.4
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
30
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 12 donor
1 15 cation
1 15 donor
1 16 donor
1 17 donor
1 18 donor
1 19 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
4 13 16 17 38 cation
4 14 18 19 40 cation
5 2 20 22 23 27 rings
6 21 24 25 26 28 29 rings
6 4 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0064BEF500000001

> <PUBCHEM_MMFF94_ENERGY>
125.2178

> <PUBCHEM_FEATURE_SELFOVERLAP>
152.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17760370989486380701
11828532 37 17823985752084793699
12788726 201 18040994008015086587
13402501 40 18413107242878035676
13782708 43 18272934942639783094
13947920 75 18040435464539874737
14020679 6 18127138472119885441
140371 6 18264772245809578549
14340393 91 18261397771350358118
14659021 117 18334858316112853663
14725015 67 18408886265448484499
15361156 5 18335711584237983269
18393751 57 17192331839333241936
19315092 285 17346033501929856463
20600515 1 17460858834350541853
20771845 35 18129092501871336242
21133410 58 17689712382995223655
23559900 14 18261954171030604285
23572383 38 18194673994171157023
3383291 50 18334021592834881611
4073 2 18340209579587231638
508706 21 18409736135885256406
613672 6 17974279134567042403

> <PUBCHEM_SHAPE_MULTIPOLES>
717.88
13.86
5.16
2.22
15.98
2.05
1.44
-8.17
-3.02
-5.08
0.36
0.47
-0.28
3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1493.046

> <PUBCHEM_SHAPE_VOLUME>
400.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6602476
  -OEChem-09031415183D

 60 61  0     1  0  0  0  0  0999 V2000
    0.9096    3.1558   -0.0107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    1.4287   -2.3152 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.8292   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -1.9784    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.7000    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.3791   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.9905    1.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.0261   -0.1815 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0887    0.3318    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -0.4975   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0734   -0.7323   -0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1994    0.3037   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.8867   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    0.1862    0.8808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9393    0.7321    1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2564   -1.3344    0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7159    0.0774   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -1.8495    0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1417   -0.4979    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.0554   -1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9310    0.4548   -0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9508    2.2590    1.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0391   -3.1375   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    1.5164   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    2.7351    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341    2.0818   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    2.9733   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -0.5379    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.7099   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.7453   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.1166    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -1.9350   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -2.6541   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.4548    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.2732    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.6092   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772   -0.5478   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    0.0488   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -2.9200   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.3339   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.6925   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.6950   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.5470    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -3.2319   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -3.0224   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -4.0809   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.5565    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    2.1628   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.2378    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    3.8143    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    2.5242    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -2.9367    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -2.0442    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    2.0884   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938    3.1108   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.4902   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.3349   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    3.7207   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    2.8261   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    3.3535   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 18  1  0  0  0  0
  5 53  1  0  0  0  0
  6 20  1  0  0  0  0
  6 57  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  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
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  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
 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 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  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
M  END
> <PUBCHEM_COMPOUND_CID>
6602476

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
32
189
102
88
147
160
206
180
50
145
187
118
104
63
143
94
216
99
212
43
184
144
219
208
18
156
24
110
164
152
204
172
154
222
146
193
230
123
223
177
153
165
108
186
79
167
130
175
33
19
179
109
72
52
166
159
67
191
106
81
20
155
200
198
209
44
61
27
226
213
14
25
115
74
103
40
69
46
77
169
227
158
31
57
112
64
195
149
87
203
23
202
76
124
78
114
181
134
16
140
170
120
232
96
148
131
228
122
126
163
12
92
141
117
38
36
71
62
150
98
89
86
218
26
13
162
224
11
136
48
205
217
171
129
93
121
111
51
168
192
101
56
142
6
229
35
174
128
221
157
138
97
21
215
3
220
45
125
28
60
116
211
8
82
85
5
10
59
34
90
194
84
70
210
183
22
37
231
185
139
132
127
182
197
75
66
190
137
107
54
105
201
95
42
55
178
7
214
49
41
15
2
176
65
173
68
91
199
119
225
113
73
53
80
161
83
151
29
188
30
17
47
207
133
135
4
196
39
58
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
11 0.33
13 0.27
14 0.28
15 0.3
16 0.28
18 0.28
19 0.57
2 -0.46
20 0.28
21 0.51
22 0.29
23 0.27
27 0.23
3 -0.56
4 -0.68
41 0.37
5 -0.68
52 0.4
53 0.4
57 0.4
6 -0.68
7 -0.57
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 26 hydrophobe
1 27 hydrophobe
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 9 donor
5 8 10 11 12 13 rings
6 3 14 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0064BEEC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5295

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.058

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18337394829150055784
11578080 2 15358563941947219720
11954058 11 12247689266082944412
12553582 1 17916886697570762354
12596602 18 15068907396372918581
12788726 201 18130796611613616569
12892183 10 9367076502067812750
13103583 49 10806565951272989726
13690498 29 17912934069391663871
13944108 23 17832980556491315925
14251757 5 18272100387317669793
14537116 161 18130219368874431269
146900 427 13045946768443301405
15183329 4 17989208114770941445
15210252 30 17894915160976688276
15238133 3 18411129238687216330
16752209 62 18129100026601284955
17349148 13 15267068081662400919
17492 54 17985849231360069204
18222031 100 16415485951702169636
19319366 153 17967808310931987227
19377110 9 11602822423927784593
21285901 2 17916308234089927669
21401589 2 14057576767793398676
21864079 5 16299208195029068487
22079108 93 13118294659104260593
2215653 11 17632574929652938311
22393880 68 18055917838231724020
23557571 272 17916863513790797362
23559900 14 17632291328361486923
23569914 2 16519298601682453061
238 59 17978232991238929410
2838139 119 16879628409343421860
3004659 81 18410856530087117870
340366 18 17988351655210363343
3633792 109 18187655739170063252
392239 28 12180134215321233757
46194498 28 18051420861533653309
633830 44 17749381573120780715
6442390 28 12035738591228721065
7399639 24 17120838299434248043
8988823 20 15123211226778578011
960060 61 18342742931117183748
9709674 26 17984691475348969423

> <PUBCHEM_SHAPE_MULTIPOLES>
522.06
13.09
3.49
1.97
16.75
0.95
-0.22
4.03
7.82
-0.64
-0.08
-2.12
0.72
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.919

> <PUBCHEM_SHAPE_VOLUME>
316.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5447130
  -OEChem-09031415183D

 20 20  0     0  0  0  0  0  0999 V2000
    1.5244   -0.6432    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.3196   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9355   -1.6591    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.3960   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9713    0.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.6547   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -0.9912    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.1416    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    1.4623    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.2086    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.5149    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.5293   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.0582   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    2.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    2.3991    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.6350   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.6628   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -0.7059    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -1.9876    0.0000 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  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  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
  8 20  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
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5447130

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 0.22
12 -0.15
13 0.47
14 0.69
15 0.15
16 0.15
17 0.06
18 0.37
19 0.37
2 -0.52
20 0.37
3 -0.52
4 -0.57
5 0.96
6 -0.51
7 -0.37
8 -0.8
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
00531DDA00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3254

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.822

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11887957652976487173
11401426 45 18343298175793839128
11471102 20 18408885148461016700
13167823 11 18412822521296913423
13675066 3 18201996646742660323
13690532 89 18412545400973584875
13922767 16 18272931639218965288
14123238 8 18272088309695189911
14252887 29 18131358483862477710
15242439 84 17967810561831966055
17834072 33 18340206396367625148
18186145 218 17822283609215585297
18522853 276 18272089391884861641
200 152 18202562882673123689
20645477 70 18411139113001958006
20871998 22 18200881643516241374
22485316 2 18411979169775945190
23402539 116 17632571643992588949
23402655 69 18412260623457226085
42 15 18410856551060404487
4214541 1 18410856564625853313
42788 4 18410573993746666980
4463277 17 18411702089146961780
5104073 3 18411982481522772465
522135 26 18334295383534188052
77779 3 18409168839862365653

> <PUBCHEM_SHAPE_MULTIPOLES>
244.71
10.55
1.33
0.56
7.56
0.17
0
-2.06
0
-0.57
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.962

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5388973
  -OEChem-09031415183D

 61 62  0     1  0  0  0  0  0999 V2000
    4.8308    1.5979   -1.2736 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.8211    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -1.7316   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519   -2.9954   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -1.1494   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.4149    1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.4195    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.9461    0.6110 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2656    0.0352    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -0.2838    0.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4242   -0.9560   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4097    0.1402   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -1.7980    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.2721    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8726    0.6135    0.8203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3107   -1.2401   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9525    0.1728   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -1.5781   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3857   -0.4322    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -0.9011    0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6993    2.1295    1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5345    0.5999    0.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7240   -3.3079    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    1.6926   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    2.8955   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2148    2.1515   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    3.2024   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.1242    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -1.3865   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    0.1593   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.1400   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -2.2581   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -2.2328    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.7411   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.1637    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.7652    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -0.1667   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.2919   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -1.3121   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -1.3708    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    0.0440   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    2.5186    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    0.9568    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -3.3945    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -3.6346   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -4.0045    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    2.1670    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    2.0469   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    2.8361   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    3.9567   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    2.5436   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -1.2671   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -3.2648    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347    1.7223   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    3.2419   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316    1.8541   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -0.6966   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    3.3753    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    3.9673   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    3.1932    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    3.4655    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  4 18  1  0  0  0  0
  4 53  1  0  0  0  0
  5 20  1  0  0  0  0
  5 57  1  0  0  0  0
  6 21  1  0  0  0  0
  6 58  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  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
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  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
 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 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  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>
5388973

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
11 0.33
13 0.27
14 0.28
15 0.3
16 0.28
18 0.28
19 0.57
2 -0.56
20 0.28
21 0.28
22 0.51
23 0.27
27 0.23
3 -0.68
4 -0.68
41 0.37
5 -0.68
52 0.4
53 0.4
57 0.4
58 0.4
6 -0.68
7 -0.57
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 2 acceptor
1 26 hydrophobe
1 27 hydrophobe
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 8 cation
1 9 donor
5 8 10 11 12 13 rings
6 2 14 16 18 20 22 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>
2

> <PUBCHEM_CONFORMER_ID>
00523AAD00000001

> <PUBCHEM_MMFF94_ENERGY>
62.7313

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.221

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18191021210184567739
10835480 77 18411132562881419388
10906281 52 17988099824002879931
11135609 187 18194405717814199880
11796584 16 18333448738011726914
12788726 201 18129095628686590859
13402501 40 18411413978292512517
13944108 23 17686041809670423077
14117953 113 18271243825020924142
14790565 3 18192997015716959473
15183329 4 18341890741408569145
17349148 13 13542464315181883313
18222031 100 16558755632785199368
18608769 82 18188496899677221267
20715895 44 18334011661973129181
21279426 13 18339080389677619183
21285901 2 18337951177923580949
21424621 283 17167861954764226793
2215653 11 18272926107849519391
22289505 5 18413385436405065789
23559900 14 18343015622811986155
3004659 81 18334857212770436818
4073 2 18041564736059868115
4098825 35 18187366540665364525
46194498 28 17971192766640949725
5283173 99 18335419015456023541
59682541 52 18201145577841084709
59755656 215 18340771438471669462
6328613 192 18335138700542852973
7399639 24 17332799952097902993

> <PUBCHEM_SHAPE_MULTIPOLES>
514.32
15.42
3.47
1.26
10.64
0.24
-0.24
4.62
6.9
-0.58
0.38
0.37
0.45
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.992

> <PUBCHEM_SHAPE_VOLUME>
309

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5353562
  -OEChem-09031415183D

 23 23  0     0  0  0  0  0  0999 V2000
    0.5118    2.2675    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.4694    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.1732    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.2815    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.9422    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.1723   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1087   -1.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.0191    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    0.3294   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    0.7816    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.2389   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    1.6648   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.2002    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    0.2875   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    1.3608    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.5738    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    1.4103   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.7109   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -1.4556   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.2144   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.6168    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    3.0169   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    1.5522   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  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 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  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 12  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
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353562

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.27
11 0.27
12 0.63
13 0.6
14 0.36
2 -0.54
21 0.06
22 0.37
23 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.8
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 6 acceptor
1 7 donor
3 4 5 8 cation
3 5 6 13 cation
5 5 6 8 9 13 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>
9

> <PUBCHEM_CONFORMER_ID>
0051B05A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260827060043068194
15775835 57 18199760300506454425
16945 1 18187087277665330998
19973954 147 18263930010969317339
20559304 39 18270685380266389731
21130352 189 18187359947853524941
23402539 116 18339917126547881918
23552423 10 18265895933475330447
2748010 2 18265044730796531838
63268167 104 18410858758895186425
7364860 26 18128816528457568081
7832392 63 18343584010626591993
81228 2 17976270036343989922

> <PUBCHEM_SHAPE_MULTIPOLES>
231.78
4.75
2.24
0.84
3.51
0.88
0.14
-1.55
-0.05
-0.63
0.12
0.18
0.33
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.778

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5337997
  -OEChem-09031415183D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.5952    0.6872    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    1.5027    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.2633   -0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807    0.4039    0.0818 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7584    2.1512    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.1974   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.7500   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152    0.8987    0.1103 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.3725   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.2988   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -1.0548    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.9401   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.5239   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.0307   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    0.0619    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.4244    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    1.5704   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.8881    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -1.2987   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.1104   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0768    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.4975   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.4732   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -2.0411   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278   -0.9666    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    2.5907   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.1969    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.8095    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    0.8853    0.5171 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 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  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 20  2  0  0  0  0
  8 15  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 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  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
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5337997

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.05
11 -0.15
12 -0.15
13 -0.15
14 0.54
15 0.22
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.47
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.37
29 0.45
3 -0.57
4 -0.52
5 -0.52
6 -0.37
7 -0.51
8 0.96
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 10 13 15 19 rings
6 9 11 12 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051738D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2701

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260554424578304267
10354089 29 18186238446758032356
10366900 7 14549018771416790943
10595046 47 18412260627884178939
10688039 33 17167858647776741700
11315181 36 18187364376640170159
11646440 116 15213020440310248748
117890 112 18410575080368111618
12107183 9 17688587165290342186
12236239 1 18413386549149755078
125118 31 18040436555894767061
12616971 3 15357704118932012879
13167372 99 18410010996786346152
13668630 136 10737278031388987744
13685833 64 8214145153311241148
13785724 45 17833545700925306994
14251764 18 18411982473286102379
14528608 73 18342457075379384494
14933364 13 18410294718057020948
15048467 5 18412262839433399857
15348495 7 16515976963642153921
15475509 35 15864895558061716064
20281389 69 18260266322319628901
21150785 3 16272205306332433437
21315763 28 18410291398200405371
220451 1 17240202136275648082
221357 26 10952051143284385242
23081809 10 18341604923576603918
23402539 116 18334852839865969111
23536379 177 18407759231105286291
23559900 14 18272081747228131969
29717793 49 17846222124994244190
300161 21 18409164403098046823
34797466 226 17632305604569197109
351380 3 8142087550424993656
3545911 37 18411982451362879527
4073 2 18040722506137696898
5104073 3 18186802491105487458
542803 24 18335137600476771786
59682541 52 17489043591337297308
67856867 119 18262240056875515564

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
19.21
1.74
0.64
6.46
0.04
0
8.06
-1.62
0.03
0.04
-0.26
0
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.443

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5323714
  -OEChem-09031415183D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.7705   -0.3915    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.5348    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    1.7173    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.0425    0.0895 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.7833    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -0.0555   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.5920   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -0.5426    0.1696 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7733   -1.4550   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -1.6026   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.5505    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    0.3472   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1684   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.6013   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    0.1819   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.5010   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.0009    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -1.8039   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.6774   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -2.4680    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -1.2455    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.4886   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.2959   -0.4273 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 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  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
  7 13  2  0  0  0  0
  8 15  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
 12 13  1  0  0  0  0
 12 14  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 16  2  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5323714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.28
11 0.78
12 0.05
13 0.47
14 -0.15
15 0.22
16 -0.15
2 -0.28
21 0.06
22 0.15
23 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.3
7 -0.51
8 0.96
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00513BC200000001

> <PUBCHEM_MMFF94_ENERGY>
34.9932

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17632857525246848065
10616163 171 18341333400303284591
10680689 15 16732980934039578853
11543360 7 8070025571019832221
12107183 9 17907299849249873329
12916754 54 18260547883322071789
13167823 11 18411135861379217014
13675066 3 17704069590489922460
14252887 29 18202289083019502214
15442244 35 18410294709235289613
17834072 33 18409451427241108276
1813 80 17458634371665663662
18186145 218 17240758523249658177
19050596 39 18342462573180142305
19422 9 18409451422703307453
200 152 18341891917928830419
20279233 1 15769780169200333973
20281475 54 18335137600714012420
20645477 56 8286212647613069071
20645477 70 18334294284101999854
21267235 1 18410301332159171631
221490 88 18116439339017362322
22485316 2 18410008827896082534
22646028 1 18410572911546855231
2306618 200 17989215832906183865
23402539 116 18341608209353023557
23532345 12 18342740723425131793
23559900 14 18340761654113916081
42 15 18412263943113296996
4214541 1 18411700980670801013
4463277 17 18411420610049357196
449060 50 10663824095921777111
5104073 3 18412546539250714961
559249 180 18337948996307092779
573450 72 18342735213335337219
633830 44 16877942750100337669
77779 3 18410013260175861429
9709674 26 18340777017307269111
9981440 41 17327177053291166168

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
11.01
1.65
0.64
1.1
0.01
0.02
2.61
-1.08
-0.24
-0.02
-0.11
-0.03
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.912

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5311507
  -OEChem-09031415183D

 52 55  0     0  0  0  0  0  0999 V2000
   -0.2317   -4.0983    1.1618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -0.8158   -1.4347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6943   -0.4406    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.8821   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.8601   -0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.6659    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.7105   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    0.0308    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    1.0742   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    1.4915   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741    0.2524   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.5666    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.1380    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    1.1664    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.4402    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.0338    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.1448    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.6923   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    0.6395   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -1.8003    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.2782    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -3.0828   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.2909   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -3.1840    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    2.9149    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -3.8239   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051    2.4248    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.6070    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -0.0402    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    1.8098   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    2.7227   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.9842    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -0.0563    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    1.7472   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    0.1283   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    2.4719   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.6614   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.7349   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    0.8682   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.4320    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.3634   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    1.1207    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536   -0.5121    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    2.2502    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5823   -1.3257    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.3770    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    2.6779    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -3.6060   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    0.9208   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    3.7914    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -4.9004   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    2.9204    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  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 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
  7 31  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 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  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
 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 23  2  0  0  0  0
 20 24  2  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  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311507

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.27
11 0.27
12 0.14
13 0.28
14 -0.29
15 -0.06
16 0.03
17 0.03
18 0.1
19 0.1
2 -0.2
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
3 -0.68
4 -0.81
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00510C1300000002

> <PUBCHEM_MMFF94_ENERGY>
80.9513

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17901359493558702906
10165383 225 18409453622507739740
10316853 100 18334020518143095166
10319688 140 18270964518422981655
10411042 1 17909554952843949046
10835480 77 18335411323882123605
11181472 205 17701546113575736849
11421498 54 17346602928566983320
12236239 1 17346881161170887169
12596602 18 17988931059478849369
12597179 24 18410290354708079434
12730499 353 18410292501943580044
13034934 17 18262246623959353250
13533116 47 18202000993719023441
1361 2 18408888451396381953
13617811 41 18113627789576190685
13955234 65 18342167831033792730
14068700 686 18188485775147467781
14461889 52 18113622309033857707
14617045 38 18408328774556427159
15183329 4 11743850161756644477
15537594 2 18202275897411634839
18608769 82 18335986467210397907
19319366 153 18272362075358884222
19427546 62 18339360889575505632
1979834 28 18333450958367316284
21033648 29 18125991900946877920
21033650 10 16010725892964880533
21049683 118 18124286532752566192
21197605 99 18339081596363488803
21344244 181 17917162610739457374
21360443 126 18188777269865829798
21521721 280 18342458191939467624
21623969 137 18334577936690166809
22149856 69 18261690186084012569
22224240 67 18338232769027996985
22956985 138 17389084669552322314
23516275 137 17345217587109200471
23559900 14 17830717777980663491
239999 70 18272368616525562734
3178227 256 18413103949360760728
335352 9 18341900693512263668
4073 2 18411141376871365515
4093350 32 17274830133678512599
4340502 62 18410290328705965708
437795 51 18413395344968197943
484989 97 18336842930876266846
5104073 3 18189892024844515409
54076057 127 18060425719846679511
5758199 1 18342739658431732097
59520757 100 17896325881613566843
6669772 16 18341609322498743654
70251023 43 17416139295788598182
7399639 24 18114732746816198941
9777508 108 18123743425400345410

> <PUBCHEM_SHAPE_MULTIPOLES>
545.54
17.63
4.14
1.27
35.65
4.9
-0.2
-9.92
1.49
-5.83
0.91
0.39
-0.12
2.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.535

> <PUBCHEM_SHAPE_VOLUME>
309.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5311047
  -OEChem-09031415183D

 61 63  0     1  0  0  0  0  0999 V2000
   -6.9819    3.1523    0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    2.8159   -1.1129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.2485   -2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -1.0027    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8063   -1.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.6016   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.8943    0.5446 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7439    0.0300   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    0.3277    1.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.0751   -1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972   -1.3169   -1.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956    1.0186   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.8344   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.4334    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.4170    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -2.5386    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.9135   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0464    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.0749   -3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.7531   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.4966    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.8720   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -0.0508    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -0.6273    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    1.7411    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.4915    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.3888   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    1.2552    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -2.8367    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.5800   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030    2.2237    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    1.8862   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.4799   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -1.2538   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.9920   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.2024   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -2.0352    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.8092   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.3882    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.1235    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.6240    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.7788    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -0.6260   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -2.8907    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -3.4037    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439   -2.8725    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -1.7269   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.1275   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.8813   -3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -2.1444   -3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    2.8494   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716   -1.5719    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524   -1.3996   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.5237    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2095    1.1290    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -0.5852    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -3.6043    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -3.1335   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -2.8160    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731    0.3166   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    3.2406    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  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 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 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
 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 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  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 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 54  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 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311047

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.3
11 0.28
13 0.27
14 0.27
15 0.27
17 0.54
18 0.28
19 0.28
2 -0.19
20 0.09
21 0.08
22 -0.15
23 0.08
24 -0.15
25 0.18
26 0.1
27 -0.15
28 -0.15
29 0.28
3 -0.56
30 -0.15
31 -0.15
32 0.19
4 -0.36
43 0.37
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.4
6 -0.36
60 0.15
61 0.15
7 -0.81
8 -0.73
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
1 9 cation
1 9 donor
6 20 21 22 24 25 26 rings
6 23 27 28 30 31 32 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
00510A4700000007

> <PUBCHEM_MMFF94_ENERGY>
100.6286

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411422804439983489
10794284 68 18120666987075735990
10838868 160 18189894400325563064
10906281 52 18059296436138577833
11991303 11 17060333063078155207
12166972 35 9151167675527322502
12633257 1 18411697656883124259
13533116 47 8718539546044604566
13782708 43 7853274463528792081
13914758 101 11455895758311591307
14840074 17 18343579629433266168
14849402 71 18115031929970035620
14856354 85 18113615737254534982
14931854 50 11959435749359260817
14951699 99 18411420592204713475
15188451 53 7997980068227335588
15461852 350 17846208961447139077
15475509 8 16200434667554605736
15685185 35 17825679009124971564
16110190 28 18260829268067500459
16990366 60 11819579046626532505
17349148 13 8285919163654610578
19377110 9 17385725785597642550
21458453 9 17676496072248743152
3459 83 12103847881971624986
38570 142 15913609450104401631
397830 11 17749105547971921029
4058900 60 17631740357204190459
4093350 32 18272938180960663070
42767 39 9007061240631765376
4340502 62 17748828488675375570
437795 51 18333734632778446880
44317340 157 18412542116278340202
5104073 3 17605260784169973512
531348 171 9799690407367653097
550186 72 17967805068157949404
57527293 21 18338226068858325639
59682541 52 13326855513513238444
59755656 215 14045742599410005224
59755656 520 15769771386382922455
6328613 192 18409728465073276291
9689198 14 18343871021673800408

> <PUBCHEM_SHAPE_MULTIPOLES>
614.72
21.72
3.13
2.11
7.44
0.12
-1.18
16.82
7.22
-0.22
-0.18
0.23
-1.18
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.683

> <PUBCHEM_SHAPE_VOLUME>
350.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5281881
  -OEChem-09031415183D

 55 58  0     0  0  0  0  0  0999 V2000
    4.5276   -0.2634   -1.5930 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -4.9398    0.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -3.6961    1.8929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -3.1891    0.1326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548   -0.0080    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    1.4200   -0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.3802   -0.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    1.0582    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    2.3460   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    0.4534    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    1.7399   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    2.0002   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245    0.8015   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9850    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    0.5368    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.5561    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.8183    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.6237   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.4939    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.2049   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    1.0618   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -1.4400    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.5243    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.7938    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -2.5651   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    1.6865   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -3.3543   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    3.1346    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    2.7196    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -3.6382    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.9290    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    0.2831    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    2.5567   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    3.3044   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.5085   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518    0.2523    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    2.4815   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    0.8633   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    2.9182    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    2.2806   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.1247   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747    1.4925   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.7365    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.1267   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618    1.4604    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166   -0.1936    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.6223    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.0970    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    2.8617    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -0.8442    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -3.0272   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    1.3731   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.4052   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    3.9315    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    3.1947    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 50  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 13  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 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 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281881

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.2
10 0.27
11 0.27
12 0.27
13 0.27
14 0.14
15 0.28
16 -0.29
17 -0.06
18 0.03
19 0.03
2 -0.34
20 0.1
21 0.1
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
4 -0.34
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.81
7 -0.81
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 5 donor
1 6 cation
1 7 cation
6 1 17 18 19 20 21 rings
6 18 20 22 24 25 27 rings
6 19 21 23 26 28 29 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0050985900000002

> <PUBCHEM_MMFF94_ENERGY>
83.0363

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17974823354331382776
10165383 225 18410860988759361788
10169797 241 18261962821437974435
10316853 100 18335990838737811117
1100329 8 18338508635484560682
11991303 11 18187929538427824694
12596602 18 17918000452032798073
12597179 24 18341326782116571816
12645989 146 8286204950636497409
12730499 353 18412263921997585468
13402501 40 18334021583975382299
13533116 47 18131632245246775337
13540713 4 17985552397976251712
1361 2 18409451388633894713
13617811 41 18187375332975740165
13692114 37 18268705198120716271
14068700 686 18261669260476176853
16114785 44 17554591165673329972
18608769 82 18410014381795386843
19319366 153 18342730793471306502
19427546 62 18339641252008194924
20775438 99 18201146698691185414
21049683 118 18193813016473659232
21197605 99 18340488962783539287
21344244 181 17988657250476034758
21360443 126 18262804089170731628
21521721 280 18342178881795007713
22149856 69 18263098656247698785
22224240 67 18411416254562375849
22956985 138 17534890893505372450
23516275 137 17131014034546814871
23559900 14 17831564389160191725
239999 70 18200309896979181094
4073 2 18335706001788521513
4093350 32 17060346201398852901
4340502 62 18411698794395492436
437795 51 18343026592290543069
469060 322 17676754479277821711
484989 97 18336562525082610510
59520757 100 18042129919560028139
6669772 16 18413668002857318894
7399639 24 18187918431352779837
86090 222 18336274474199129089
9658208 31 18337677511661371380
9777508 108 18124306362410894432

> <PUBCHEM_SHAPE_MULTIPOLES>
583.58
16.56
5.02
1.33
31.1
6.61
-0.09
-13.89
1.27
-4.31
1.09
-0.11
-0.09
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1238.776

> <PUBCHEM_SHAPE_VOLUME>
329.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5280954
  -OEChem-09031415183D

 88 93  0     1  0  0  0  0  0999 V2000
   -0.4489    3.1449   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.6904   -0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    3.1730   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    3.8823    0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.1586   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5167    0.1074    0.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7264   -1.9952   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612    1.1666    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412   -0.4744    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -2.1129    0.3369 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6731   -0.0643    1.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.6670   -0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6652   -0.4941   -1.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6362    0.3500    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    1.9978   -0.9211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2912   -1.0205    1.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3945   -1.8223   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -0.5561   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.9598   -0.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5257    0.7690   -1.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7693   -1.0659    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -3.4116    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -2.1777    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -3.4504    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    3.1295   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -1.8296    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.4993    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    3.3855   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987   -2.5125   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.2071   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627    0.1794    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -1.8444   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -0.5191    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    4.2109   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.2018   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -0.2325   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338    1.4629    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -0.2956   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740    0.4720    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5131   -1.1231   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -1.1830   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0245    0.4122    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0191   -0.4153    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7770   -3.3342   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661    0.5726    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2289    0.4504    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.7298   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.3176   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.1392    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.3599    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    2.2262   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -1.2299    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.7896   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -2.6325   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -1.3537   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.8375    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    1.9151    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    0.9579   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -4.2171    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -3.6444    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -4.2990    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.6037   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.8600    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    2.9952   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    3.0146    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    4.4708   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -3.5460   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    1.2082    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277   -2.3727   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    5.1920   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    4.0819    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    4.1368   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.5383    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.5831   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    2.1127    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    1.5517    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739    1.8029    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    1.1438    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3242   -1.7264   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8438   -3.8600   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9633   -3.3443    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5996   -3.8510   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5659   -0.3304    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005    0.3324    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2152    1.2928    4.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    0.2789    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4471    0.2960   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8983    1.4800    0.9788 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 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 41  1  0  0  0  0
  7 44  1  0  0  0  0
  8 42  1  0  0  0  0
  8 45  1  0  0  0  0
  9 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 63  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 47  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 51  1  0  0  0  0
 16 21  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
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  2  0  0  0  0
 29 67  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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 36  2  0  0  0  0
 35 73  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
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 78  1  0  0  0  0
 40 41  2  0  0  0  0
 40 79  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  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>
5280954

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.56
10 -0.81
11 0.03
15 0.06
16 0.45
17 0.27
19 0.28
2 -0.43
20 0.28
21 -0.33
22 0.27
23 -0.18
24 0.18
25 0.66
27 -0.15
28 0.28
29 -0.15
3 -0.43
30 0.71
31 -0.15
32 -0.15
33 0.08
34 0.28
35 -0.14
36 -0.18
37 0.28
38 0.03
39 -0.15
4 -0.57
40 -0.15
41 0.08
42 0.08
43 0.08
44 0.28
45 0.28
46 0.28
5 -0.57
6 -0.36
63 0.27
67 0.15
68 0.15
69 0.15
7 -0.36
73 0.15
74 0.15
78 0.15
79 0.15
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 11 cation
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 11 21 23 26 27 rings
6 10 12 13 14 16 17 rings
6 10 16 21 22 23 24 rings
6 12 13 15 18 19 20 rings
6 26 27 29 31 32 33 rings
6 38 39 40 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
005094BA00000001

> <PUBCHEM_MMFF94_ENERGY>
165.0461

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17748826297819859965
10190108 129 18412819175696270286
11411753 29 17530959186032630669
11456790 92 17346597495754990259
11672396 167 18338794629199695495
12013929 94 18410008853381394150
12522641 24 18130503128320056536
13782708 43 17894909621370339223
15328684 2 17846511335618629073
15392192 104 17418089914488171630
15840311 113 17846776339274323048
16067689 302 18411416212155547908
16728433 110 17894910745902730164
20105231 36 18340768157422876894
20156587 128 11530754904542182383
21049683 271 18186798068117639972
21772524 286 16916233148254391513
25269216 80 15936405616272514957
3178227 256 18409445891186337398
3552219 110 17917990547790760400
44426699 60 17385732430703438508
4461854 278 18202561782729980510
54039377 194 18334856100072941309
57303763 39 18200873005957863862
58083652 198 18340475734869648709
6691757 9 16415185786040293407
9962374 69 18334286609106309479

> <PUBCHEM_SHAPE_MULTIPOLES>
883.87
39.75
3.99
1.65
48.68
2.2
-0.83
-18.2
-15.35
-5.09
0.43
4.18
0.24
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1913.966

> <PUBCHEM_SHAPE_VOLUME>
480.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3037981
  -OEChem-09031415183D

 91 92  0     1  0  0  0  0  0999 V2000
   -4.2362    4.7509    2.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    2.8133    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    0.0865    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.4601   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.2419    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   -3.7400   -1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -2.8762    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.4144    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -5.4144    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -3.0143    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    2.1014   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.3349   -0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    1.8045   -1.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    4.2228    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    2.0403   -1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    2.3379   -0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.7192   -1.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    3.0755   -0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -2.7349    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -3.3003   -1.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080   -1.1538    2.8333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -3.4075    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -5.1441    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.5481    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6301    1.7804   -0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5195    4.0531   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    4.7661    0.6311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1686    2.1855   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    2.9585    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.3819   -1.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9992    2.2349   -1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.4317   -0.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6528   -0.3633    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    3.4935   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.0012   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    1.7316    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.9237    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.1283   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1740    0.6109    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -1.8024    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -3.7419   -0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5286   -2.8443   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -0.1005    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.4734   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -2.4878    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -2.1314    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -4.6779    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -3.7808    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    2.3814    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.9950   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    4.2402   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    4.4762    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    5.8188    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    1.1124   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.1782   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    1.2272   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.2087   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    3.2822   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    1.2463   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    1.6751   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    1.8843   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    4.0056   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    4.2615    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4767    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.2949    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    5.0994    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.3603   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783    2.8483   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472    1.3534   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    1.0251    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.1195    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.2754   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -4.2599   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.3682   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    3.5628   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    0.6149    3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -0.5439    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -2.4997    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   -1.7443   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -3.6932   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -3.2120   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -1.3782    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -5.3905    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -4.1308    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374   -0.7470    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -1.5865    3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -4.3983   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -4.1487    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -6.0071    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461   -5.5663    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -5.7634    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 66  1  0  0  0  0
  2 28  2  0  0  0  0
  3 33  2  0  0  0  0
  4 35  2  0  0  0  0
  5 37  2  0  0  0  0
  6 44  1  0  0  0  0
  6 87  1  0  0  0  0
  7 42  2  0  0  0  0
  8 45  2  0  0  0  0
  9 47  1  0  0  0  0
  9 89  1  0  0  0  0
 10 48  2  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 54  1  0  0  0  0
 12 25  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  1  0  0  0  0
 13 59  1  0  0  0  0
 14 27  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  1  0  0  0  0
 15 37  1  0  0  0  0
 15 61  1  0  0  0  0
 16 29  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 35  1  0  0  0  0
 17 38  1  0  0  0  0
 17 72  1  0  0  0  0
 18 32  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 40  1  0  0  0  0
 19 45  1  0  0  0  0
 19 80  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 81  1  0  0  0  0
 21 43  1  0  0  0  0
 21 85  1  0  0  0  0
 21 86  1  0  0  0  0
 22 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 88  1  0  0  0  0
 23 48  1  0  0  0  0
 23 90  1  0  0  0  0
 23 91  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  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
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 60  1  0  0  0  0
 33 40  1  0  0  0  0
 34 37  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 38 42  1  0  0  0  0
 38 44  1  0  0  0  0
 38 67  1  0  0  0  0
 39 43  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  1  0  0  0  0
 41 47  1  0  0  0  0
 41 73  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 46 82  1  0  0  0  0
 47 83  1  0  0  0  0
 47 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037981

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
65
1 -0.68
10 -0.57
11 -0.82
12 -0.73
13 -0.73
14 -0.7
15 -0.73
16 -0.85
17 -0.73
18 -0.99
19 -0.54
2 -0.57
20 -0.73
21 -0.99
22 -0.54
23 -0.8
24 0.37
25 0.36
27 0.53
28 0.57
29 0.55
3 -0.57
30 0.36
31 0.3
32 0.27
33 0.62
34 0.06
35 0.57
37 0.57
38 0.36
4 -0.57
40 0.12
41 0.36
42 0.57
43 0.27
44 0.28
45 0.57
46 -0.04
47 0.28
48 0.69
5 -0.57
54 0.4
55 0.37
59 0.37
6 -0.68
61 0.37
66 0.4
68 0.4
69 0.4
7 -0.57
72 0.37
74 0.36
75 0.36
8 -0.57
80 0.37
81 0.37
82 0.15
85 0.36
86 0.36
87 0.4
88 0.37
89 0.4
9 -0.68
90 0.37
91 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
768

> <PUBCHEM_CONFORMER_ID>
002E5B1D00000001

> <PUBCHEM_MMFF94_ENERGY>
104.3511

> <PUBCHEM_FEATURE_SELFOVERLAP>
147.339

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410860949186160567
10439779 11 18121218684124696295
12422481 6 18336537288476472378
1361 2 17831309294415795607
14017579 51 18409442574950177155
14040222 383 18409455748094148484
14725015 67 18125159591665579425
16112460 7 18268995289298156016
22311459 1 18049732002983117501
653340 110 18338805610227791109

> <PUBCHEM_SHAPE_MULTIPOLES>
864.37
18.73
8.54
1.75
9.2
3.23
-0.35
-6.48
-8.9
-10.3
-1.36
3.41
-0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1762.271

> <PUBCHEM_SHAPE_VOLUME>
489.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2761171
  -OEChem-09031415183D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5685   -2.0692   -0.3566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3058   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.3920    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.7939    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.0008    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6187    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.1505    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -1.4354   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.4966   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    2.0216   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.4500    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.5682    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.1377    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.6680    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6770   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.9958   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -2.1278   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.1405   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    3.0645   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    1.3631    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.0379    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  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  8  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
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  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
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2761171

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.38
10 0.16
11 0.35
14 0.15
18 0.15
19 0.15
2 -0.62
20 0.37
21 0.37
3 -0.8
4 0.14
5 0.17
6 -0.15
7 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
6 2 5 6 7 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>
4

> <PUBCHEM_CONFORMER_ID>
002A21D300000001

> <PUBCHEM_MMFF94_ENERGY>
28.9017

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409721872493824632
11206711 2 18113900442235965517
11769659 78 18272086080480919975
12716758 59 18046909277461754984
12932764 1 18201727214959904978
14128692 85 18340492265259325249
15477762 27 18267019638580343751
16945 1 18337120080086881928
19973954 147 18266743485189224128
20201158 50 18261672674600078107
20645477 70 18119523487004681247
20711985 344 17897441701025663753
20871998 184 18271526386149359759
20871998 22 18410865360181013259
21501502 16 18338240336886693538
23552423 10 18042415642369566150
23559900 14 17619627978842859542
2748010 2 18337390422661303278
81228 2 18188211987813913913

> <PUBCHEM_SHAPE_MULTIPOLES>
220.26
4.8
2.11
0.74
0.03
0.16
-0.02
-2.74
-0.11
0.1
-0.39
-0.16
-0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.978

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2733526
  -OEChem-09031415183D

 57 59  0     0  0  0  0  0  0999 V2000
    3.4149    1.5128   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.4006    0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.1903   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.1237    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.5343   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.5727    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    1.2652   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -2.2520   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6500   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.7474    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -1.7114    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.1901   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.9788   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.0766    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    1.6837   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    1.7803    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -2.7135    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.8047   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.8210   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.0919    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.6831   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    2.7795    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -3.7736    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -3.8649   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    3.2309    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -4.3493   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    0.1247   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    1.4246    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -2.5323   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.8803   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.4864   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.6667    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -2.5270    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -1.9437    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.7965    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.0672   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.2634    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.2617   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.4399    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    1.7146   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.0354   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.2700    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -2.4357   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    1.9033    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.1678    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    3.0344   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    3.2070    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.1496    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.3129   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    4.0091    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -5.1743   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -0.6602   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3685    1.0139   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -0.2467    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    1.1867    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    2.4225    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    1.4573    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  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
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  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 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  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 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>
2733526

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.81
20 0.28
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.27
28 0.27
3 -0.06
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.17
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
50 0.15
51 0.15
6 0.14
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_CONFORMER_ID>
0029B5D600000003

> <PUBCHEM_MMFF94_ENERGY>
102.977

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 77 16907757335148670678
11049842 53 18118153336269717964
11524674 6 18342451535241039446
12422481 6 17823130134405817666
12597179 24 18271810086272583926
12788726 201 18048609406001161991
13140716 1 18264217924059891067
13149001 5 17758981237782018283
133893 2 17972580118782731631
14659021 117 17838599408563893794
14856354 85 16805611382183600632
14955137 171 16757782330433895473
15021287 119 17240484732418372700
15042514 8 18048603917191849683
15230672 131 18335419007900284658
15439362 3 17975973168474041757
15537594 2 17458337525707940552
15927050 60 18341610369848680935
167882 2 18121776132546531103
20554085 129 18057585617003857913
20771845 165 17899128326225186317
21033648 29 18272641376987594048
23522609 53 17459775699765823756
23559900 14 18123746728293928240
23728640 28 18266181819078051258
283562 15 18338801234262693163
3383291 50 18265897037203740090
3411729 13 18119529838949523745
38695281 34 18337107865548071338
4015057 19 16702014335826306544
4017518 198 18342455912076952302
4073 2 18341608270658874528
4144715 1 18196370536692810832
469060 322 15687829427239106840
5265222 85 18266472078053445908
5385378 56 18194691362881927545
559249 180 18407757041357663360
58260988 114 16660934394751696970
7226269 152 18131071519933757728
9981440 41 18412268303101442137

> <PUBCHEM_SHAPE_MULTIPOLES>
565.38
13.46
4.92
1.53
31.5
5.68
0.02
-12.55
-3.82
-4.83
0.05
-0.35
0.02
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1207.408

> <PUBCHEM_SHAPE_VOLUME>
315.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2724387
  -OEChem-09031415183D

 33 35  0     1  0  0  0  0  0999 V2000
   -4.4291   -2.2287    0.4850 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.4215   -0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.1498    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    2.2948   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -2.3921   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.3858   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    1.2611   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.1603    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    0.4092   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.6765   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.3998   -0.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8595    0.9394    0.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030    1.1087    0.4889 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5170   -0.1026   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0229   -1.3234    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.0354   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.7306    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.0480    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.8791    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    1.3975   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1976   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.2138    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1856    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.1173   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.6493    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.1246    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    2.8007    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.3441    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.3480   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0646   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -2.5565   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    3.4268   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    2.9079   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  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 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 15  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
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724387

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.38
10 -0.85
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.68
2 -0.56
20 0.55
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 donor
3 6 8 17 cation
4 7 9 10 20 cation
5 2 11 12 13 14 rings
5 6 8 16 17 18 rings
6 7 9 16 18 19 20 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>
0029922300000003

> <PUBCHEM_MMFF94_ENERGY>
56.8499

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.306

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18124877021318785736
10498660 4 18260258677256873149
10608611 8 18412260674675112528
10646746 165 18409446972864020148
1100329 8 16539330212727228016
11405975 8 18340489980336743561
12403259 226 18412541050530260817
12403259 415 18412826888919703921
12403260 363 18411408510430061199
12507560 40 18411978087765784080
13134695 92 17417799601011525544
13140716 1 18341615871485099977
13464514 151 17981887441377157701
13675066 3 18272642433638692994
14866123 147 16830664540623012914
15196674 1 18410012143310141699
15219456 202 18343300396339358436
15442244 35 18410011005560637112
17492 89 18409167735634621922
17804303 29 18409452466195958414
18186145 218 18273224070678191016
19049666 15 18412823611927975696
19591789 44 18409729556169646707
200 152 17561358483374286447
20510252 161 18339081592146941521
20645477 70 17988654016560468838
21065198 57 18410011009438782167
21065199 12 18411133671151319240
221490 88 18411142441548617898
22182937 141 18270970038220555697
23402539 116 18268142240379688055
23559900 14 18342173311712612606
3004659 81 18043257834708768334
3286 77 18412542128145241022
335352 9 18194119620686813732
350125 39 18408891711292442251
4214541 1 18408886217654613900
495365 180 17560221596962199816
5104073 3 18411138043275072483
59755656 215 18262516984157008399
69090 78 18201435943189536423
77779 3 18408605868049050996
81228 2 18044088184328743059
9709674 26 18337113457464160962

> <PUBCHEM_SHAPE_MULTIPOLES>
367.06
8.8
2.72
0.84
0.14
0.29
-0.11
-1.6
0.16
0.65
-0.03
-0.31
0.15
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.308

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1548953
  -OEChem-09031415183D

 57 59  0     0  0  0  0  0  0999 V2000
   -4.6496   -1.7075   -0.6056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    1.4255    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.4807   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.8397    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    1.5544   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    0.1927    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.0978    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    1.1733   -2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -0.9214    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.4407    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.1005    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.0953   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    0.4613    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    0.7512   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.7924    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.0822   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.1478   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.2055   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -2.3275   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.7528   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    1.4624    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    2.7333   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    2.4428    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -2.9891    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -2.7006   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    3.0781   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -4.0515    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -3.7632   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -4.4385   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    1.7173    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.0304    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.7299   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510    2.5017   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069   -0.1689   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    1.0822    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.1960   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.9587   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930    1.2165   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.1738   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    1.8805   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -0.5851    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -1.7778    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -1.2825    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    0.2213    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.7452   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.8067    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.3444   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.4902   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.9724    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    3.2278   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130    2.7112    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -2.6977    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -2.1830   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365    3.8414   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -4.5772    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -4.0645   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -5.2656   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  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  9  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  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 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  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 26  2  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 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 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 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548953

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.14
10 0.03
11 0.08
12 -0.06
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.03
18 0.11
19 0.03
2 -0.36
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 -0.81
4 0.27
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
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0017A29900000001

> <PUBCHEM_MMFF94_ENERGY>
97.6819

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18342741772447386761
10369192 42 18334864883714357669
105312 117 18410294696640454005
107951 10 18411702084366873543
10940486 97 18263930002242759428
11200772 48 18342742927075462656
11524674 6 18060133241432801590
11796584 16 18343866641503386600
11991303 11 18409452504866300326
12597179 24 18342740680449046582
12643181 29 18342175558307647014
12788726 201 17978766215971621523
13690498 29 18053391182281447454
14856354 85 16732709358620172569
15183329 4 18342178839167425512
15230672 131 18336548227611105838
15439362 3 18049719616920310957
15927050 60 18342736287299434951
167882 2 18123183511957257539
20554085 129 17915723319826586081
20642791 178 18193541299457539995
21133665 82 18341892975108620054
21756936 100 17385445431618537033
22440779 20 17536898910574274050
23559900 14 17988637541187578800
249057 3 18410855469277947680
3383291 50 17560798878984780462
3411729 13 18192992609148312929
3610482 184 17749401398868933540
4015057 19 16630236021620121632
4058900 60 18267032651993432792
4073 2 18268141136836688040
44062 13 18340206418470195906
44426695 248 17974326271912232099
5085150 59 18130779062741514582
5265222 85 18340211915764519404
5385378 56 18196940968294287857
559249 180 18411975867236134714
59755656 520 18272931614245824417
6371380 46 18272359859298444272
6523845 18 18130786768265661601
6669772 16 18340207367188847023

> <PUBCHEM_SHAPE_MULTIPOLES>
587.83
16.49
4.75
1.66
34.51
6.33
0.21
-13.49
2.74
-6.11
0.67
1.26
-0.23
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1243.057

> <PUBCHEM_SHAPE_VOLUME>
330.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
1547484
  -OEChem-09031415183D

 56 59  0     0  0  0  0  0  0999 V2000
   -1.4225    0.4419   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.6949    0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.2971    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.8730    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.0928    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.2636   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4345   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.2291   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.7541    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.5588    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.5316    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    1.7873    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -2.3616    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    0.4645   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -2.0420   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.5641    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -3.7056    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    1.2412   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -3.3860   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.8653   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829    2.2910   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -4.2177   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    0.1799   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -0.1669    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -0.1061   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -0.8159    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.7553   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933   -1.1102    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -1.3620    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.2340    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    2.0619    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    2.4637   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.0603    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.3124    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    0.0826   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3955   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.4905   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.2914   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.1718   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.6306    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.0033    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.9715    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.3243   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.4178   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065    3.3796    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -4.3530    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.0327   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -3.7836   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.8192   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    2.8962   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -5.2637   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.0216    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135    0.1650   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -1.0973    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -0.9846   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -1.6167    0.9130 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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  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 15  1  0  0  0  0
 11 20  2  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  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
 19 22  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
 21 50  1  0  0  0  0
 22 51  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 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1547484

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.81
10 -0.14
11 -0.29
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 -0.18
21 -0.15
22 -0.15
23 0.03
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 0.27
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
49 0.15
5 0.56
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.27
7 0.27
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_CONFORMER_ID>
00179CDC00000001

> <PUBCHEM_MMFF94_ENERGY>
90.1839

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266741466359955328
10119406 146 18335699481880681007
10305334 12 18408322163937679178
10319926 262 18271803549427343824
10369192 42 13912326763205281865
10391435 84 18341324566340832104
10577160 183 18042668555660881651
10622 236 18193553591611431062
11101153 10 10519693510262065122
11315181 36 17418374696557648368
11331351 85 17822011982910862452
11524674 6 17846777394891947974
11545043 162 18202282554373631738
11796584 16 18412830192361243844
11809386 21 18335420235290286099
12107183 9 18408606933412417880
12144603 126 18186809063566116156
12422481 6 17703795847140472366
12616971 3 17458349654268283924
12643181 29 18410854348364673862
13073987 5 18264490770637260072
13165053 103 18131062723825119703
14118638 360 18119253011175264068
14347332 77 18195247947614590823
14866123 147 18337957887116424563
15183329 4 18260829267946577196
15347590 135 11887671818782526357
15348495 7 17988638636488284344
15361156 5 17968106347629592948
15439362 3 18124318195362312493
15537594 2 17895189979148949480
17492 89 18050288360124776835
21304303 282 17273157703768560873
21781055 127 18058447591739944017
22311459 1 18337673018978516572
23522609 53 17897474798809220612
23559900 14 18342170124399343936
249057 3 18409448076818736997
2747138 104 10087631654278229077
3004659 81 18187368727679781780
335352 9 18408040697566422165
3383291 50 18273216413427203335
397830 11 17845643885310540936
4017518 198 18059855026299826486
4073 2 18341894121695348784
44062 13 18336827588513834389
444769 64 18334861593151762785
44802255 64 17603858976081065511
484985 159 18336822095841987519
5081480 168 14779549040906076476
5085150 59 18131627893780585063
5104073 3 18200317744338397608
513202 73 18191313873852271667
559249 180 18409448094108836739
58260988 114 17241062010540592219
59755656 215 18341614759731843124
59755656 520 18408036308916538413
613672 6 17775015582957987700
6371380 46 18271237236135429473
6691757 9 18201164278128814921
70251023 43 17689153835366014443
7970288 3 17618786198631412907

> <PUBCHEM_SHAPE_MULTIPOLES>
566.26
20.47
4.06
1.2
42.44
4.04
-0.03
0.64
-0.34
-8.25
0.14
0.22
0.32
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1221.063

> <PUBCHEM_SHAPE_VOLUME>
307.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
941361
  -OEChem-09031415183D

 56 59  0     0  0  0  0  0  0999 V2000
   -3.0735   -5.4571   -0.5171 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    3.0606   -0.5322 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.5166    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.7903    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.9533    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.2063    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.0171    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.5139   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.3535   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.3235   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.4900    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.8157    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.6434    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -2.2831    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    1.8599    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -1.9883   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.5021   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -3.6332    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    2.6236    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -3.3382   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    1.2660   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.9712   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -4.1608   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    2.3267   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.3027   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.0218    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.0096   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -0.6556    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   -0.6243   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.9568    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.1595    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    2.5309   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -1.2751    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.1251    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.0337    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.4569   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    3.5748   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.2098    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    0.1551   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    3.3905   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    2.2486   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    1.7605    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -1.8811    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.0944    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -1.3719   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.2959   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -4.2738    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    3.4477    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -3.7481   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.0389   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    0.9069   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    0.1728    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    0.2634   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -0.9196    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963   -0.8590   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685   -1.4515    0.8785 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  5  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  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 12  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 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  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 17  1  0  0  0  0
 13 22  2  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
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 47  1  0  0  0  0
 19 24  2  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
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  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 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
941361

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.41
11 -0.14
12 -0.14
13 -0.29
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.18
23 0.19
24 0.19
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
4 -0.81
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
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.27
7 0.56
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 4 cation
6 11 14 16 18 20 23 rings
6 12 15 17 19 21 24 rings
6 25 26 27 28 29 30 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
000E5D3100000001

> <PUBCHEM_MMFF94_ENERGY>
90.3556

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266741470807896964
10119406 146 18336263531192736311
10305334 12 18408040693509097922
10369192 42 13912326767706126928
10577160 183 18042388188585208402
10622 236 18192991745664986878
10864689 126 18269005181019601358
10940486 97 18334579074334689940
11101153 10 10519694609989886258
11315181 36 17561365084449396376
11331351 85 17821730512339921372
11524674 6 17917990564237023300
11545043 162 18130224964820503722
11796584 16 18412548721785066948
11809386 21 18263645224272595946
12107183 9 18335703819401809768
12144603 126 18113623370682505500
12422481 6 17703796951047216262
12643181 29 18410855452303105236
13947934 56 18334855078029161972
14118638 360 18046068426493364700
14347332 77 18194686105472607435
14856354 85 16081380647942316417
14866123 147 18338520845517375115
15183329 4 18334014961051883296
15230672 131 18334574599611899778
15347591 1 18265897037546195876
15361156 5 17895485808059831012
15439362 3 18123191195901728469
16114785 44 15050918320547411867
17492 89 18051131689954273388
18608769 82 8286189544646490868
19311894 1 18336263543628855585
21133665 82 18337674088250722020
22311459 1 18337110069183402772
23522609 53 17897474803246612700
23559900 14 18341608274184416680
249057 3 18409449176272478852
2747138 104 9943515349774587884
335352 9 18407760317806475908
3383291 50 18343868827204267163
3534868 343 17324930747230931973
4017518 198 18131350765753870382
4073 2 18341331176131924768
4403749 210 18059284487845216550
44062 13 18337110171745120668
444769 64 18334580118043300248
44802255 64 17531238436268632463
484985 159 18337104674435363207
5081480 168 14779547945842416268
5085150 59 18131347518531695486
513202 73 18191314981827233531
531348 171 18336549412172441635
559249 180 18409167718406526497
59755656 520 18408317783750980221
6058803 2 18048899655475615957
6371380 46 18343013359396668520
6669772 16 18270686338382032263
6691757 9 18272660021529861481
70251023 43 17689153839502680739
7970288 3 17619630623677556934

> <PUBCHEM_SHAPE_MULTIPOLES>
592.88
20.94
4.78
1.18
46.01
6.39
-0.08
-2.82
0.25
-10.66
0.45
0.31
0.27
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.029

> <PUBCHEM_SHAPE_VOLUME>
325.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
667466
  -OEChem-09031415183D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.1034    3.4406    1.1488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -1.8675   -1.4641 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.5804   -0.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.1107    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.7818    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.4986    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -1.3159    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.0669    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.8626   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.3451   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -2.2872   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.6637    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.7331    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.0061   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -3.6368   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.0004    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -3.0793    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    2.6001   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.5069    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.1752   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -4.0293    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1625   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.7942    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.8803   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.8523   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    2.1146    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    2.3137    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.0656    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.6282   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.3990   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3881    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    3.5975   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    2.6412   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    2.3553   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.3684    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.4721    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.5821    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    1.4255   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -5.0774    0.4692 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 11  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  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 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  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 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  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
 19 35  1  0  0  0  0
 19 36  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
667466

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.27
19 0.27
2 -0.2
20 -0.15
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.06
5 0.14
6 0.03
7 0.03
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
6 2 4 6 7 10 11 rings
6 6 10 12 14 16 20 rings
6 7 11 13 15 17 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>
000A2F4A00000002

> <PUBCHEM_MMFF94_ENERGY>
71.808

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18042126470595326304
107951 10 18339654441831454894
10937287 8 18410856564225141104
11578080 2 16523628323536838641
12553582 1 17617372879776469819
12644460 14 18121514448800167713
12788726 201 17831016089514440002
12954195 1 18268712899197921614
13140716 1 18339075965338974139
13540713 5 18057031420942657213
14713325 29 18117285967287134666
14790565 3 18410577275418900408
14955137 171 17906183849586194898
15463212 79 18190170368568267408
15664445 248 17696203504054129734
16752209 62 18049145959270406154
1813 80 17543073381350002755
18785283 64 18191594038272509009
20642791 178 18267863882789247850
21033650 10 17985857975661016740
21524375 3 18260544558585004320
2255824 54 18266175020002150059
22907989 373 17687197795321072428
23366157 5 18117840988751733955
23419403 2 17478107839053496991
23557571 272 17621028094708995152
23558518 356 18337114570029443934
23559900 14 17272290128658630775
25147074 1 18057593288522193373
283562 15 18266176330346989931
3091708 16 9263902758606653706
3759504 43 18188211030035719578
394222 165 18334574594894530778
474 4 18334009471671702808
53917941 68 18192700362014153380
6034566 193 17823711947871784996
6138700 20 18194407698041692638
633830 44 18412268307143169444
7364860 26 18194961850920429027
81228 2 17546159061806209547
9709674 26 18126855030638301636
9981440 41 18409166614863715217

> <PUBCHEM_SHAPE_MULTIPOLES>
432.91
8.59
4.92
1.18
4.62
3.38
0.08
-11.77
0.9
1.61
-0.68
0.13
0.01
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.561

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
657255
  -OEChem-09031415183D

 58 58  0     1  0  0  0  0  0999 V2000
    0.2219    4.0771    0.5693 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    0.0638   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -2.1815   -0.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -1.7254    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8303   -2.3059    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -3.4977    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -2.7691    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.0362    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -0.4216   -0.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2585   -1.6131    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -2.0793   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.8526   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    0.6977   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774   -0.9231   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.1316    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.2952   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -1.3776   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    2.1628    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    2.3264   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.7602    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    3.3775   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    4.5002   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    2.3904    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -1.5221    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -1.7112    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.6470   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -4.0902   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -4.1560    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -3.4138    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -3.3825   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -3.9295    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -2.4930    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.6346   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.9793   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.9867    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -2.6658   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -2.7388   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -2.6783    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942   -2.5372   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -3.7523    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -3.1319   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -0.2515    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -0.3359   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    0.6865    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.9691   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    0.9206   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683   -0.5133   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -1.9354    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937   -2.0227   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    2.4885    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    2.7841   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    2.8495   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    5.0715    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    4.0910   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    5.1944   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    2.8690    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    1.9670    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    1.5505    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  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 25  1  0  0  0  0
  5 26  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 10  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 13  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 14  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 15  2  0  0  0  0
 13 16  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 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  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
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  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 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657255

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
13 -0.14
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.1
21 0.23
3 -0.9
36 0.36
4 0.27
44 0.15
45 0.15
46 0.4
50 0.15
51 0.15
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000A076700000001

> <PUBCHEM_MMFF94_ENERGY>
30.3736

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18337110039593359398
10670039 82 18337115545493565230
10871710 139 18124313796688040793
1100329 8 18411142416068665737
11513181 2 17839463633034635734
12104220 1 18265612084152033758
13122387 1 18050561851010531010
13402501 40 18411133654230205106
13615921 28 18413382133759708868
14251757 5 18335144181068627210
14647877 51 18267584787962890656
15006816 218 18049999188788282915
18336668 15 18113344098432745694
19930381 70 18338510949595733227
20764821 26 18337685208248222368
20765182 40 18336538319131993210
21344244 246 17835508698484602319
23559900 14 18340758334120039905
373842 8 18339357595921054864
463206 1 18337121102864520640
5047190 69 18340477899701561490
532947 4 18265601268907397999
6433294 58 18121498226698478584
9980921 221 18049471183633730038

> <PUBCHEM_SHAPE_MULTIPOLES>
466.33
10.65
6.67
1.05
16.02
4.17
-0.02
-8.53
-2.95
2.19
1.02
-0.36
0.39
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.646

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
637858
  -OEChem-09031415183D

 42 43  0     0  0  0  0  0  0999 V2000
   -2.9269   -2.6137   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    1.8875    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -0.8255    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2186    1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.8623   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.4065   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.7386   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.4142   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.9689    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.1936    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.9248   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.8334    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.5483   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.2839   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.0379   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.4581   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -0.8124   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.2761   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    0.9946    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.3726    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -0.3557   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -3.4687   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    2.2110    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    1.6098   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.0376   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.0565   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -1.2121   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.4954    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -1.2460    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.7605   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.0929   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    2.5253   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.4886   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -0.0817   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046    0.4928   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161   -1.1637   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -4.4955   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -3.4170    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -3.2835   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.6787    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.3155    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    2.9211    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  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 10  1  0  0  0  0
  6 11  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  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  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
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 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 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637858

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.62
11 0.62
12 -0.14
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.42
7 0.3
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_CONFORMER_ID>
0009BBA20000000F

> <PUBCHEM_MMFF94_ENERGY>
94.7044

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18409171034174234373
11405975 8 18342457075595961168
11524674 6 17632856421403856470
11545043 162 17846216682991111594
11796584 16 18131075914122936974
12107183 9 17611739007902032040
12236239 1 18186239545478564357
12553582 1 17313373522865515736
12616971 3 17676482835797417402
12633257 1 18409451375321796756
12916748 109 9511468852693346646
13167823 11 18187646937900546532
13914758 101 17821721703350920861
14420673 8 18338801096571116822
14840074 17 17675927586108818166
15042514 8 18195811984727832359
15238133 3 18130514045900127824
15250474 111 18335694005517777782
15348495 7 17846208995316052698
15537594 2 17749107773345326674
17349148 13 18342733044292483069
17857418 61 18260543446309553654
1813 80 17240770540953326966
19438510 23 16198482923147067801
19489759 90 17918274242774744105
20554085 129 17844518921516969921
21033648 29 16773788178317213392
21267235 1 18259991486971779303
212916 134 18130223762071586849
22950370 63 18113899347530968684
23402539 116 18272647983342880445
23522609 53 17898037709955007452
23557571 272 17846226552530675620
23559900 14 18270396238414729821
3004659 81 18261114076123455796
314194 84 17313103017208918768
351380 3 17822006493757267818
5104073 3 18410299146042203384
5385378 56 18055364535439526833
559249 180 18260543394696041039
573450 72 18410855481613645365
5924683 9 17916292999867601255
602551 16 18343015623355551482
7064713 232 18341043052002715914
7226269 152 17846221012065302649

> <PUBCHEM_SHAPE_MULTIPOLES>
439
14.88
2.37
1.33
8.4
1.59
-0.44
0.33
-2.78
-3.22
0.13
1.07
-0.41
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.514

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
470071
  -OEChem-09031415183D

 38 37  0     1  0  0  0  0  0999 V2000
   -5.4421    0.6382   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.6371    0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.5221   -0.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.5222    0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    0.5164    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0494    0.5168   -0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6575    0.5108    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.5157   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -0.7314    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.7299   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.5862   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.5847    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -2.0447    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.0442   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    1.4008    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    1.4014   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.3896    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.3842    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.3952   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.3793   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.3484   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    1.3450    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.7397    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.6941    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.6923   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -0.7370   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.2501   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    1.5057   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.2526    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    1.5034    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.1525   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -2.8835    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.1495   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.1530    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.8820   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -2.1496    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.2667    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.2676   -0.1231 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 12  1  0  0  0  0
  2 38  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 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  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 13  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
 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
 13 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
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
470071

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.28
12 0.28
2 -0.68
21 0.36
22 0.36
3 -0.9
37 0.4
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <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>
00072C3700000001

> <PUBCHEM_MMFF94_ENERGY>
5.8048

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632856438477671546
12500047 106 18410288138246374731
13533116 47 17917428671051693619
14123238 8 15697998543669419425
14251718 22 15410888591372928972
14252887 29 18412268324528558704
14386348 63 18410576188469693478
15375358 24 18410855464428546762
17834072 33 16200143322389600940
17834074 16 18410578383198248071
200 152 16988840584284574485
20279233 1 18410577283686386434
20645477 56 18259982674173881957
20645477 70 17916866816225080750
20828058 44 18260828223910431968
21652331 79 9439393623499063347
22169311 21 18411138034658886627
22485316 2 18410575084663221831
23048698 100 16845854581100826378
23402539 116 17385718123629187476
23532345 1 18130783490762768696
23557571 272 17967808302452796324
23559900 14 18410294701146125150
26918003 58 18342454846349419176
300161 21 18410285913194774533
58051976 378 18412547613240373628
90127 26 17203342095359436040

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
11.51
1.53
0.96
0.02
1.18
0
-0.92
0.02
0
0
0
0.05
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.307

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
456201
  -OEChem-09031415183D

 64 68  0     1  0  0  0  0  0999 V2000
   -2.8686   -1.9996   -1.2348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -3.9187   -1.0106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.1125    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.3697    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -0.7938    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    0.8158   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.5179    0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -0.3496   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    2.6276   -1.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    4.6461   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    0.5950   -0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5130    0.3041    1.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3213    1.5464    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.5121   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -0.5619   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.4396    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -1.7295   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    0.7774    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.5201    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    0.6772   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.5879    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -1.7627   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -0.3994    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.7263    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.1692   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.6223    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.3772    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    2.6426   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    3.8517   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.6914    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.3082    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -2.8012   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -1.4380   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -2.6388   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    3.8986   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   -1.2735   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -0.5714    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.6249    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    2.4656    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    1.9506   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.9799   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.6726    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.2538    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -2.5762    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.9893   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    1.5383   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.1037    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -1.3577    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323   -2.4185   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    1.6472   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    0.4041   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.5290    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.3806   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.1835    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    1.7914   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    4.1067   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.4968    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.0608    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -3.7385   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690   -1.2965    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.3018   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420   -0.9498   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549   -1.5046    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -2.1650   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 29  2  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  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 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  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
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  2  0  0  0  0
 23 52  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 36  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 35  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
456201

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.57
11 0.7
12 0.28
13 0.28
14 0.26
15 -0.14
16 0.28
17 0.37
18 0.37
19 0.3
2 -0.18
20 0.3
21 0.1
22 0.18
23 -0.15
24 0.08
25 0.57
26 -0.15
27 -0.15
28 -0.3
29 0.04
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.18
35 0.08
36 0.06
4 -0.56
5 -0.36
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 -0.57
60 0.15
61 0.15
7 -0.84
8 -0.66
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 9 10 29 cation
5 3 4 11 12 13 rings
5 9 10 28 29 35 rings
6 15 22 23 32 33 34 rings
6 21 24 26 27 30 31 rings
6 7 8 17 18 19 20 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>
1

> <PUBCHEM_CONFORMER_ID>
0006F60900000001

> <PUBCHEM_MMFF94_ENERGY>
112.3244

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11891328760260293650
10670039 82 18113617859474619024
11477941 20 18333728009501331813
11497681 19 18343301478603039102
11621639 254 18261681466815046796
11756154 67 18339922723143541367
12082328 90 17489593321001403600
13673619 4 17917706950752000195
13690498 29 18343013398272185943
13757389 114 18339914902483069765
14068700 675 18335140916229026365
14856354 85 18408884074567004887
15183329 4 18334013891942364186
15198563 99 18336812144803605373
15392192 29 18339085990895728851
15461852 350 18411142424991137230
15876981 60 18260833683320579917
17686467 74 18337391642648436320
1813 80 18191001574379911643
18603816 31 12679173916800081468
19611394 137 17898015870246923179
20721686 124 9812746043023256233
21057603 43 18056758952544138633
21344244 246 18046344412586221109
255183 451 18120924269640741807
2838139 119 18113626677527611884
3388396 114 17095512968321883577
3525247 94 18339638934013180722
3552219 110 18202010971002094057
4197921 191 18186232923240796410
4353968 344 18335135342120533334
44280117 145 18342740714798235008
497634 4 18130790032145640921
531348 171 18192989314180857907
54039377 194 17203331138850585822
58260988 114 14835540575793039517
6057620 51 18259982695337936906
6058803 2 17390205058667496889
636775 8 17917998307989912518
999808 66 15698285507935886402

> <PUBCHEM_SHAPE_MULTIPOLES>
701.2
26.84
4.19
1.64
57.84
3.56
0.65
-18.98
-11.45
-9.54
-2.14
-0.37
0.47
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1497.993

> <PUBCHEM_SHAPE_VOLUME>
390.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
449215
  -OEChem-09031415183D

 13 13  0     1  0  0  0  0  0999 V2000
   -1.7918    0.0006   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.4514    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.0950    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.4053    0.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.7224   -0.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -1.1485    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.7291   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -0.8081   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.9951   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.4035    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.9917    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.0850   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -2.4042    0.0270 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  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  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  6  1  0  0  0  0
  5  7  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
449215

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.32
11 0.37
12 0.36
13 0.36
2 -0.57
3 -0.39
4 -0.99
5 0.33
6 0.28
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0006DABF00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9503

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17691978063572210966
20096714 4 18269279121747240301
21040471 1 18051133893082709133
29004967 10 18193002508341275627

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
1.78
1.61
0.6
0.16
0.19
-0.02
-0.11
0.07
-0.43
0.1
-0.01
0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.771

> <PUBCHEM_SHAPE_VOLUME>
74.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441383
  -OEChem-09031415183D

 67 71  0     1  0  0  0  0  0999 V2000
    3.8423   -1.6594    2.2730 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -4.9255   -0.0615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.1460    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.6961   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    0.7486   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2561   -0.7522    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -0.1023   -0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    2.6374    0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.9556    1.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    4.6309    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8537    0.2611   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3447   -0.7214    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312    0.0038   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -1.0103    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    0.2721   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6353   -0.5283    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.1513   -0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7771    1.0552   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    1.3581    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    0.1133   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -1.0472   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.6389   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407   -1.5715    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5605   -0.5726   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -0.1963   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.6364    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.5404   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -1.9691    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -1.3250   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    0.0172   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.8498    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -3.1689    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -2.5247   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    3.6382   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469   -3.4466   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    4.1705    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827    0.2424   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160    1.2697   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3893    0.2509    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855   -1.4940    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -0.9228   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    0.8351   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.9070    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -2.0470    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7427    0.4611    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.8682   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    2.1150   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.8781   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.5387    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.0996    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0797    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    1.6162    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1245   -1.5465    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5878   -1.3878    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7877   -2.5879    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3674   -1.4477   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    0.3306   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073   -0.6342   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -0.6213   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.9004    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.6204   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.2293   -2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.2877    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -3.8890    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -2.7266   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    3.5947   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    4.7376    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 36  2  0  0  0  0
 10 34  2  0  0  0  0
 10 36  1  0  0  0  0
 11 13  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 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 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  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
 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
 25 30  1  0  0  0  0
 25 59  1  0  0  0  0
 26 31  2  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441383

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.57
11 0.27
12 0.27
13 0.37
14 0.37
15 0.7
16 0.27
17 0.28
18 0.28
19 0.26
2 -0.18
20 0.1
21 -0.14
22 0.28
25 -0.15
26 -0.15
27 0.08
28 0.18
29 -0.15
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.04
35 0.18
36 0.37
4 -0.56
5 -0.36
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.84
8 0.31
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
3 16 23 24 hydrophobe
3 8 10 34 cation
3 9 10 36 cation
5 3 4 15 17 18 rings
5 8 9 10 34 36 rings
6 20 25 26 27 30 31 rings
6 21 28 29 32 33 35 rings
6 6 7 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0006BC2700000010

> <PUBCHEM_MMFF94_ENERGY>
111.3602

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18268146449810985126
10533779 47 18335432287986182763
11411753 29 18187921751156856005
11456790 92 17632863014758443099
11578821 258 10447928357297515603
117089 54 18049443639455071926
12089408 11 18060702819654572127
12133447 93 16805595942451177535
12342043 65 18187077313615602532
12522641 24 18409729573122162696
13533116 47 18409445903786623412
13692115 27 18197783207318025220
13782708 43 18259981552707279095
14400156 188 18337391535697175738
15131766 46 17912917581086560549
15183329 4 14490467595905697413
15419008 91 17604411008402103405
15554971 5 17132111365079692317
1577012 14 17417810708087233349
17852330 31 18059845216742221418
19301679 30 18198909119207533910
19315958 150 18262521510714642241
19841028 212 18333731312520963163
2026 5 18190176780818160690
20505436 4 17772751813434718716
20578428 11 18338805611066581052
20982279 24 17969239879994261379
21057603 69 17124813674578278960
21130935 74 18338800134693290035
21344244 78 18129929106325853824
21781055 127 16056335975978466095
21792934 111 15195289686231697515
21814621 53 18260820493613462117
23523766 6 18262242098213485486
255183 451 18270965644758655604
437795 160 14405171890854719447
44317340 157 18338232768885552533
45377200 153 16443645575062555307
4625314 4 18412541016824845287
57816373 69 18410853248452763230
58260988 587 18263364858267989476
5912855 24 18055907951222842470
68570916 9 17916299614765492543
9831232 110 17313096424175967759
9962374 69 18271515468458921414

> <PUBCHEM_SHAPE_MULTIPOLES>
702.09
31.42
4.51
1.65
80.04
1.72
-0.14
-24.74
-4.33
-16.99
-1.45
0.34
-0.11
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1491.829

> <PUBCHEM_SHAPE_VOLUME>
396

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
439530
  -OEChem-09031415183D

 63 66  0     1  0  0  0  0  0999 V2000
    0.0905   -0.7086   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.7855   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.9090   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    2.2837   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.8621    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.0424   -0.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.7838   -0.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.9808   -1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    1.0177    1.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    3.9488    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -0.6868    0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    0.6065    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.3947   -1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    1.6026   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.1149   -1.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8970    0.3409   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4986   -3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.2838    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    2.2019   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -0.8026   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    2.5330    0.7377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4353   -0.3070    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.6751    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.1243    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    0.1975    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.1244    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.5746   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3947    2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -1.4704   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -0.4827    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.9388   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -1.7590    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.5310    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -4.5915   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.9673   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.6477   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.5523   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.4333    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.6953    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.0564   -3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.1855   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    3.5281   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.1954   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.3785    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -2.1296   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.9795    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    1.8447    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    4.2124    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    4.5179    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    1.7036    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -0.1303   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.1969    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.3618   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.8693   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.8360   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    0.5841    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -0.8751    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -0.9880    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -2.4790   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -2.2146    3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -4.5909   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.2352   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -5.6323    0.2501 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 14  1  0  0  0  0
  2 42  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 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 21  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  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 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  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 21  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
 22 24  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
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  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 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439530

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.84
12 -0.62
13 0.3
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.57
2 -0.68
20 0.04
21 0.33
22 0.23
23 0.14
24 0.41
25 -0.14
26 0.47
27 -0.15
28 -0.15
29 0.37
3 -0.68
30 0.37
31 -0.15
32 -0.15
33 0.08
34 0.28
39 0.37
4 -0.57
42 0.4
43 0.15
45 0.4
48 0.36
49 0.36
5 -0.36
50 0.15
51 0.15
52 0.15
59 0.15
6 0.05
60 0.15
7 -0.73
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
3 11 12 24 cation
3 6 8 20 cation
3 9 12 26 cation
5 1 13 14 15 16 rings
5 6 8 18 20 22 rings
6 25 27 28 31 32 33 rings
6 9 12 18 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0006B4EA00000001

> <PUBCHEM_MMFF94_ENERGY>
94.5283

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17905052804345546045
11007060 377 17131250425019222756
12128747 34 18270686346529023550
12422481 6 18202566206787900588
12633257 1 18268452233986496001
13008946 170 14390772990333952302
13782708 43 18412827984796072322
14068700 675 18041558169798345975
14114207 22 16734369523301182171
14705955 166 17916877803152779833
14844126 61 18334582348006578803
14856354 85 18259987063223997566
14955137 171 18413389839332626252
15183329 4 14056996148339129778
15320294 125 17676217862154084811
15348495 7 18343581850115851544
15352257 5 18187929409711194450
15513586 35 14259924316522383971
16993438 75 16198195928298982441
17324776 126 17980189009113878879
17780758 139 18333171669955590281
17913733 40 17274829021261202350
18608769 82 18408603648389898026
19611394 137 18413388752816307056
21033648 29 17560504123678851849
21133410 52 16545234126238233413
22122407 14 16271931497682462473
23536364 44 11746926599459327079
23569914 152 11606139598784471056
23569943 247 15408932389137238654
2838139 119 13398626143616729618
3383291 50 18408891746480596627
397830 11 18340200895253250976
4073 2 18340487773113865354
484985 159 18041547123074317743
5364581 5 18341893047189589241
9953998 17 18335984190076014432

> <PUBCHEM_SHAPE_MULTIPOLES>
635.49
17.11
3.74
2.45
26.61
1.61
0.85
5.48
-9.39
-8.52
-0.39
-0.33
0.5
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.049

> <PUBCHEM_SHAPE_VOLUME>
348.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
180933
  -OEChem-09031415183D

 30 33  0     0  0  0  0  0  0999 V2000
   -2.1125    2.7022   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -2.2409   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.5641    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.5890   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    0.3968   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.4586   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.8896   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.8303    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -1.8532   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.8151    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.0074   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.9472    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.5523   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.5467   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -1.1165    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.0026    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.2906    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    0.0588    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -1.3676   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.0904    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.7729   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.7463    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -3.0153   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.9486    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -2.5742   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    1.9997    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.1515    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -0.1080    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.2308   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    0.0566    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  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
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  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 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180933

> <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 0.47
14 -0.15
15 0.47
16 -0.15
17 -0.14
18 -0.14
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
30 0.15
5 0.09
7 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
6 3 4 5 7 9 11 rings
6 3 4 6 8 10 12 rings
6 5 7 13 15 17 18 rings
6 6 8 14 16 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>
0002C2C500000001

> <PUBCHEM_MMFF94_ENERGY>
73.8439

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342450443802452671
10608611 8 18412259553836308896
10616163 171 18411983571996377223
10967382 1 18338797806034570724
1100329 8 16826998760006934768
11132069 177 18411134723244246369
11578080 2 16843308249599724250
12107183 9 17687178691143204394
12403259 226 18340481261548195577
13140716 1 18411427241151593985
13583140 156 14476964471581647767
13675066 3 18131063844673588418
138480 1 15312097033636690285
14251751 93 18335133138095467545
14341114 176 18410863143882754681
14790565 3 17764033462676888912
14866123 147 16976190427907857498
15042514 8 18337957921302323179
15196674 1 18411138051806918922
15209289 33 18260832600529722483
15256400 18 18411700950416028432
15442244 35 18410573972588361146
15536298 74 18342457054083805002
16945 1 18267298931533904092
17492 89 18411138039044349718
17804303 29 18411984680060730420
1813 80 17312821584976302188
19141452 34 18342178873478970119
19591789 44 18410573963814147994
200 152 17917988391231477695
20510252 161 18342739611017858145
21267235 1 18410583897962720858
21279426 13 18266741264247819502
21421861 104 17825102606647618442
221490 88 18336833103357240088
23175994 123 17275107219251576248
2334 1 18411417310570007300
23402539 116 18341324561191394087
23559900 14 18342171181145427648
2748010 2 18411417280526367884
3004659 81 18261398794180711662
335352 9 18339080389413550509
350125 39 18411141329352730273
4214541 1 18411138017441918792
474 4 17096657693798385364
5104073 3 18411981377294015338
59755656 215 18337671910781450407
69090 78 18342173366814068398
7364860 26 18197497531462515224
77779 3 18410857659409893186
8809292 202 18334861623290263355
9709674 26 18411143562498464238

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.15
2.48
0.62
2.63
0.22
0
-1.06
0.15
-1.01
-0.08
0.01
0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.696

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
114811
  -OEChem-09031415183D

 35 35  0     1  0  0  0  0  0999 V2000
    5.9842    1.8829   -0.1496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.8885    0.6702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.2284    0.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.6029   -0.2212 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.3136   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    1.5384    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -0.2473   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.5522    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.1795   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.2627    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6579    0.0392   -1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052    0.0865   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.6334    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.7426   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.9586    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.1742   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.6984   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    1.0027    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2272    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -0.9800    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    0.2314   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.4989    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.7002   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.7448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.8186    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.5010   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4277   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.6190    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.3571   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.6868    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.2920   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.9598    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.6951    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.9928    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -0.0854   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  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 14  2  0  0  0  0
 12 15  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 27  1  0  0  0  0
 15 18  2  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 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
114811

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.3
11 0.42
12 -0.14
13 0.34
14 -0.15
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 0.57
2 -0.29
20 0.11
21 0.64
26 0.37
27 0.15
28 0.15
29 0.15
3 1.2
30 0.15
31 0.4
4 -0.34
5 -0.68
6 -0.65
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 12 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
0001C07B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17822294642949808032
11089746 13 17489296482278075393
11796584 16 13623530156046094441
12236239 1 18412825789328818580
12507560 40 18267585706579431517
12516196 113 16370724842241789492
12596602 18 18259988188347537600
12616971 3 18341043090905179212
12670543 26 12463301292860454840
12916748 109 16128657444850121960
13288520 33 13839983300818751455
13583140 156 18409726266941635373
14251752 14 11527679548099918810
14251764 18 18343299267707127330
14341114 176 18202288000397502240
14341114 328 18273494589483473448
14955137 171 18187370943275926908
15183329 4 15841559569658659440
17834072 8 14620518947861928948
19784866 170 17632863022957850679
200 152 13767926814935094285
20281389 69 17703787024528488216
20645477 56 17561084696204575269
22079108 93 18336825385723086744
22224240 67 18186799209855948354
23035841 295 17676204659028672658
23198884 109 12535350091058490257
23402539 116 17060330829842788693
23557571 272 14924219383200770535
23559900 14 17458909357200445261
26918003 58 17894914036090128497
3009799 131 10159699084123313934
347723 3 13614522948565097102
3545911 37 17418657266930036028
465052 167 17530684303872377034
5104073 3 17417237862075539994
542803 24 18412825793903393044
59682541 35 18339087102822149859
59755656 215 17632585920447758302
59755656 520 18410851070804194918
633830 44 17774425196763684436
7495541 125 15574720226326690028

> <PUBCHEM_SHAPE_MULTIPOLES>
404.03
15.52
1.58
1.34
4.96
0.32
-0.02
-1.89
-4.86
1.06
-0.1
-0.81
0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.425

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
102175
  -OEChem-09031415183D

 35 37  0     1  0  0  0  0  0999 V2000
    2.2922   -0.5587   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.2363    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0219   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.7299   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.2026   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.7718    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.6799   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.0507   -0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1632    0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.9400    0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3868    0.4136   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5173    0.9056    0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5991   -0.3708   -0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9307   -1.6012    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4027   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.5083    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.5863    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -0.2241    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    1.9107   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.8447    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    0.2751    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.1991   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.9418    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.2818   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.4983    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.7945    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    2.8289    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.9440   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -2.2199    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.8081   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    2.9223   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.1060    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -0.5124   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -0.0624    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -1.7312    0.5869 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 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  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 20  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 21  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 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  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  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
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102175

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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
20 0.37
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <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>
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>
3

> <PUBCHEM_CONFORMER_ID>
00018F1F00000003

> <PUBCHEM_MMFF94_ENERGY>
48.8601

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411132554444342164
1100329 8 16466706361742871200
12032990 46 18408044009333769023
12236239 1 16805317816420166820
12403259 226 18410568453381572349
12403259 415 18408036299788689389
12507560 40 18410568483683551268
12592029 89 17775008959812631319
12916754 54 18410295770271235001
13134695 92 17631433593670816752
13533116 47 18342458149174352275
13862211 1 18335137635728378547
14866123 147 16902718849016136858
15196674 1 18408885122786301373
15219456 202 18342172271681803956
17804303 29 18336830792686115694
18186145 218 18272093755576681580
19049666 15 18412259523966586896
19141452 34 18201159966324839647
19591789 44 18408883997420785643
200 152 17774995774483967637
20510252 161 18410856564378329985
20645477 70 18342742901443185982
21267235 1 18408611339922171858
21279426 13 18336541604517769365
23402539 116 18338509837795549463
23559900 14 18409445869431926044
3004659 81 17970637286411915198
3286 77 18413670192789362773
350125 39 18336549313503984981
3545911 37 18409450327771678396
4214541 1 18336264548366054308
43471831 8 18040710330000280219
474 4 16227467376552477348
5104073 3 18410292484642509289
5374978 207 18334292101809947848
59755656 215 18115305575664119767
69090 78 18201154446801162895
7364860 26 18411418428063279598
77779 3 18408886221955005309
9709674 26 18408325497037704122

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
9.68
2.29
0.82
5.51
0.04
0.07
2.55
0.48
-1.41
0.05
-0.32
-0.17
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.75

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
74989
  -OEChem-09031415183D

 45 48  0     0  0  0  0  0  0999 V2000
    8.6389   -0.4437    0.0493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5274    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    2.0871   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    2.7634   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.5182    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.3910   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.1625    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -0.0620   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.0663    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.2912   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -0.2493    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.1804   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.1692    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.1909   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.1911    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -1.0227   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.8120    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    1.5775   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.5235   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    0.9978    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -1.2160   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.7943    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.2057    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.8764   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -1.4489    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -0.1147    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.5883    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    1.4704   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.2384    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.2429    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.9954   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.6199   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.4734    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.1313    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -1.3764   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.0813   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    2.1323    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.8480   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334    1.7938    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -2.1612   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -2.8496    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -2.7096    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    1.9140   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -2.2251    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396    0.1524    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  2  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 11  1  0  0  0  0
  5 27  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
  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 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 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
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  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
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74989

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
11 -0.12
12 -0.14
13 0.05
14 0.56
15 -0.15
16 -0.15
17 0.03
18 0.48
19 0.09
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 -0.15
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.45
43 0.15
44 0.15
45 0.15
5 0.14
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
6 11 13 14 17 18 19 rings
6 12 15 16 20 21 23 rings
6 17 19 22 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>
53

> <PUBCHEM_CONFORMER_ID>
000124ED00000001

> <PUBCHEM_MMFF94_ENERGY>
68.8411

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201430416288812896
102385 1 15191588918970827054
10299344 5 18040435486827315186
10411042 1 18121220042505779083
10595046 47 18334858307992216096
10730089 173 18335420166786457041
11315181 36 17967536787135589693
11524674 6 16702302377628755767
11719270 70 17988924453893676662
12107183 9 17613709328401445200
12166972 35 18113902675867613388
12236239 1 17676205771256221535
12516196 113 18343864428904327712
12741549 16 17346881161281443857
13288520 33 18409730673409074661
13402501 40 18201721760240701799
13533116 47 17385712566226356954
13782708 43 17989203754630232015
13885169 127 18411138009437488184
13947920 75 18040433304287525683
14251764 18 17967533472185708670
14251764 46 17603303761210607011
14341114 176 18412546526682355772
14933364 13 18413389843579490696
15183329 4 18409166593610502434
15419008 47 17988918964466595480
15849732 13 18040715879055536271
17844677 252 18411706495572547352
18335252 98 18341617023074281698
18608769 82 18342455975704739419
18681886 176 18260263087739607328
19489759 90 18259705592637277297
21033648 29 17703211967046474424
21150785 3 17458065971736359726
21236236 1 18413389813588637641
21267235 1 18334017233363395995
21315763 28 18409448098804711170
21623969 137 17346604062543902846
21792961 116 17774725273612889262
22224240 67 14405183972138877614
2297311 6 18411983559512083689
23035841 295 18260829301926150331
23402539 116 18410853278875697455
23536379 177 18410575072347928370
23559900 14 18340199786550197673
23569914 2 17619291742680184320
3004659 81 18409448086078091082
335352 9 18408598164038317173
3383291 50 17968664933838622851
34797466 226 18059584620007328700
3545911 37 18411699876959021548
4073 2 18114748243733507522
4325135 7 18408040719230766132
4340502 62 18343302565947157462
5104073 3 18268436745548371939
5265222 85 18270405018108605006
59755656 215 18408605838074587374
59755656 520 16805321119334778075
7495541 125 17988643033748811592

> <PUBCHEM_SHAPE_MULTIPOLES>
519.33
20.84
1.85
0.9
20.52
0.3
0
-3.05
0.67
-2.34
-0.04
0.46
-0.01
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.476

> <PUBCHEM_SHAPE_VOLUME>
280.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
72397
  -OEChem-09031415183D

 73 75  0     1  0  0  0  0  0999 V2000
   -0.9944   -0.5559    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -0.1808    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.0587    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.0847    2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    0.7842    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.8643   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.3082    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -4.1939   -0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -3.7960   -0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.0601   -1.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.9433    1.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    2.0988   -1.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.8905    0.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8805   -1.5530    0.5275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6486   -1.8497    1.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5911   -2.7761   -0.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9780   -2.4350   -0.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6507   -2.4402   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.3666    0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2290    1.0307   -0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7309    0.6720   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4448    0.6546    1.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7771    1.2926    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7891    2.0431    1.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3152    0.1926    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.4143   -0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0860    2.7951   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    2.8244   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.6708    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    1.4527   -0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8584    0.0344   -3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.0475   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -2.2780    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.7270    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.0781    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -2.5822   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.0155   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.4432   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -3.1261   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -1.3066   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.9539   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.2956   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.2327    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    2.6207    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    0.4316    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.7724    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.8052   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.3096   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    3.8210   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -4.3985    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -4.7636   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -4.3500   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -3.7764    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    3.4586    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    3.2954   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -2.9977    2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.7424    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    2.8989    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    3.4629    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    0.0137   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.0259    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    2.4776   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    1.4928    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.8766    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377    1.4080    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    0.9878   -3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.7600   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.1054   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -0.4295    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.5963   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840    0.0773   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    2.0248   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    3.0973   -1.6857 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 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 56  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 62  1  0  0  0  0
  7 23  1  0  0  0  0
  7 65  1  0  0  0  0
  8 16  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 17  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 60  1  0  0  0  0
 11 24  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 30  1  0  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 15  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 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  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
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  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
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  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
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  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 32  1  0  0  0  0
 30 61  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>
72397

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
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 0.56
23 0.28
24 0.27
25 0.28
26 0.28
3 -0.56
30 0.27
31 0.27
4 -0.68
5 -0.56
50 0.36
51 0.36
52 0.36
53 0.36
56 0.4
6 -0.68
60 0.36
62 0.4
63 0.36
64 0.36
65 0.4
7 -0.68
72 0.36
73 0.36
8 -0.99
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <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 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
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 23 25 rings
6 5 22 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
00011ACD00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9791

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409737278351896801
10483366 6 18269572546288475950
107951 10 17968383458872000018
11513181 2 18058732377392374812
11578080 2 17314496055697359845
12788726 201 17399499612461197858
13583140 156 17603576431208968771
13944108 23 18193840327770936169
14251751 18 14333125325153883173
14251751 93 18193556885898507762
14790565 3 18339934748725110848
17492 54 18338503223028650023
22393880 68 17418084430099374209
22907989 373 17762051442922516125
238 59 18265311993958640037
2838139 119 18343301474745577240
3298306 158 18409450288948083204
3411729 13 18336271132746189073
3459 83 18059584551139905430
350125 39 18195817481436411410
38695281 34 18342745104513183446
4058900 60 18262809466591300657
474 4 18341046329263047459
513532 50 17346588674029378730
5265222 85 18049462610572843780
59755656 520 18410857698191329551
6287921 2 18057880247776248983

> <PUBCHEM_SHAPE_MULTIPOLES>
592.55
12.47
4.25
1.79
0.59
3.31
0.62
-10.26
4.23
2.41
-0.07
-1.67
0.19
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1211.317

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
68617
  -OEChem-09031415183D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.2742    0.9409   -2.5357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.0587   -0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.7872   -1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.1242    1.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143    1.5897    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.9883    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2278    1.6699    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.8229    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.4196   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.0837    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -2.1603    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.3415   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.4785   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.3480    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -3.0634   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.6526   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    3.1397   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.4411   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.3853    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.0092   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.2232    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.1237    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1258    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.9193    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    2.7030    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    1.1445    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.3547   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.5160    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.0391   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.8068   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.6584    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -4.0882   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.3532   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.7632   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    3.1675   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.6190   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.7246    1.9629 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  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  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
  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  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 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 11  2  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 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  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
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68617

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.18
19 -0.15
2 -0.18
20 0.18
27 0.36
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
4 0.29
6 0.41
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_CONFORMER_ID>
00010C0900000001

> <PUBCHEM_MMFF94_ENERGY>
52.2012

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17978536417545713040
10646746 165 16732695056236365829
11759241 127 18114455786118901255
12236239 1 17132114624015676203
12553582 1 17914619354070407758
12670546 177 18261671566915182207
12730499 353 18339650056732778515
13134695 92 18129653102672909584
13533116 47 18201722856217024179
13836976 161 18413105091247256206
13911987 19 18123765393895060616
14739800 52 15647626686913608548
14863182 85 17917987261808566510
14866123 147 10082925658722433845
15502722 9 18411422812581310620
15961568 22 17096373997738196213
16752209 62 15697999592506291425
16945 1 18343587313398459466
17134986 127 18193286414881528940
1813 80 17629777677335039822
18186145 218 18114740417849036337
19786989 88 18335985358364699176
20361792 2 17773588313347906819
20645477 70 18412259519566247835
20671657 53 18123192303338873382
20715895 44 12686741787459294351
21639500 275 18343299283963953970
22112679 90 16916792829388974683
2255824 54 18060418023497237666
23114952 82 18333737896499741908
23419403 2 17322451142351431586
23526113 38 17969510303112510883
23557571 272 17169289185402564763
23559900 14 17821727208734116235
23598288 3 17272859697225408705
23598291 2 17631470993866014577
238 59 18337657663952994943
2748010 2 18125736809837903386
3060560 45 18270960258089145600
312423 11 17988936526560682393
3323516 105 18411135823188709115
458136 41 18268451172454249818
46194498 28 18334013874013090863
5281201 14 18334573495583356125
57527585 21 18042108998948260589
59682541 52 18127385906002953189
6049 1 17968669224204118433
633830 44 17702399522400948560
7471813 234 17916579826383553250
77492 1 17132115727859168667
81228 2 17260186593275856858
8272917 22 18342465824412356673
9981440 41 15117284008854491440

> <PUBCHEM_SHAPE_MULTIPOLES>
410.35
8.12
2.82
1.69
8.8
0.46
-0.38
-0.96
-2.47
-4.71
-0.82
1.18
-0.54
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.203

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
65863
  -OEChem-09031415183D

 42 45  0     1  0  0  0  0  0999 V2000
   -2.9484    1.3690   -2.5739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0440    0.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    5.6894    0.4883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.0745   -1.3310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.7213   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -2.4448    0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -4.4289    0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.2796   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7681   -0.9967    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.2263   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.1528   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.6395   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.0177   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.0310   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.7726    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.6701   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.7777   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -3.3296    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1358    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.1977    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    3.4166   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    3.1580    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -0.2133    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    3.9800    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -4.5566    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.6532    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    0.9538    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.6253   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -0.8253    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.6421    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.4499   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.9407   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.1527    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -2.4533   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -3.0338    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -2.6591   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    1.7629    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    4.0592   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    3.5834    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.5599    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -5.5252    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.3299    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  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 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  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 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 25  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65863

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 -0.14
11 0.46
12 -0.18
14 0.18
15 -0.15
16 0.04
17 -0.11
18 -0.3
19 0.04
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.18
25 0.08
26 -0.15
27 -0.15
3 -0.18
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.08
40 0.15
41 0.15
42 0.15
5 -0.56
6 0.05
7 -0.57
8 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
3 6 7 19 cation
5 4 12 13 16 17 rings
5 6 7 18 19 25 rings
6 10 14 15 21 22 24 rings
6 13 16 20 23 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>
0001014700000001

> <PUBCHEM_MMFF94_ENERGY>
59.5371

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18117301180725630598
11552529 35 18334009502021297354
12160290 23 17968675842875536495
12788726 201 18116172093341240651
13583140 156 18342734096892097974
140371 6 18411703196774102157
14081887 123 18409451409687010994
14178342 30 18334867078099540134
16993438 75 18343292652592731238
17980427 26 17474374782407707893
19315092 285 16809504843173065304
20600515 1 18262247732630517271
21033648 29 17978241465167673880
21304303 282 17973408102329855525
21796203 349 17398149365117666154
22956985 138 17109314347664549170
23419403 2 17468731427741183093
23557571 272 18410571816192973182
23845131 108 17832154827389987929
255183 313 18269012920565707115
3380486 145 18055906834715636815
376196 1 17698713710527225012
3886686 26 17975105688254716650
4409770 3 18261384547346630575
508180 173 14653139932702419357
508706 21 18270963432391815276
5309563 4 18051973920013822432
57527585 103 18270976664616328873
59755656 520 18190171300470435581
6004065 56 17981882261990230895
7399639 24 18128812135349641816
81228 2 18190483665073666747
9709674 26 18200592493306352596
9981440 41 17915436351586748594

> <PUBCHEM_SHAPE_MULTIPOLES>
549.27
9.9
6.63
1.62
17.24
1.14
0.69
-0.02
-0.53
-11.87
-2.48
-0.55
-0.13
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.872

> <PUBCHEM_SHAPE_VOLUME>
312.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
51039
  -OEChem-09031415183D

 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

$$$$
47472
  -OEChem-09031415183D

 42 44  0     1  0  0  0  0  0999 V2000
    0.6117    1.7973   -2.4142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    2.1667    1.3899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -0.6812   -0.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    0.4845   -1.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.2472   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -2.8191   -0.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.6958    0.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4021   -0.5822   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.1068   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.4933    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.2882    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.0384   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.7907    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.8553   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -2.0352   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.3573    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.1562    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.8464   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.1685    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.5799   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.7412    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.9130    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    3.7932   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.9544    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.4805    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.4368    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.7950   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.4319    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.8532    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.3958   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -1.3321    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -2.5460    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.2786    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -3.3062   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.7627   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.2288    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -1.9795    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -2.4334   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.5626    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    4.2188   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    4.5048    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    5.4250    0.7282 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 22  1  0  0  0  0
  4  7  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
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  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
  8 10  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 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 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
 16 19  2  0  0  0  0
 16 36  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 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  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 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47472

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.14
11 -0.14
12 0.1
13 -0.3
14 0.04
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 0.18
23 -0.15
24 -0.15
25 -0.15
3 -0.18
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.33
40 0.15
41 0.15
42 0.15
5 0.05
6 -0.57
7 0.23
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 5 6 14 cation
4 4 7 8 10 hydrophobe
5 5 6 13 14 17 rings
6 11 15 16 18 19 22 rings
6 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0000B97000000001

> <PUBCHEM_MMFF94_ENERGY>
60.3009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409735041475659033
11014199 57 18410294701231144788
11265709 11 18336265733993533159
11552529 35 18265893558310826184
12156800 1 16699249016368460761
12160290 23 17978757187396249895
12516196 113 18337950202977138339
12788726 201 18263946438976755214
140371 6 18337118950817204687
14713325 29 18269274565103807618
14955137 171 18266181819152014699
17980427 23 17917720136612750411
1813 80 18341341079699385791
18336668 15 18186525406223636797
20101258 96 18412546513343695609
20238998 120 18412821417432081649
20775530 9 18335972159940761136
21120745 212 18410582764265571068
21202864 24 18196943171126856721
21304253 13 18341333370654452379
21304303 172 18343304760722431011
21421861 104 18195262228591788241
21927370 108 17894923914420080866
23419403 2 17900229165234713733
23557571 272 18409729556422698430
23559900 14 17388249307124555375
23845131 108 17618225005714871601
283562 15 18334573512420879618
469060 322 17530684273464565164
5104073 3 18269545062735162098
5385378 56 17761218017967975587
6004065 56 18194675097851768655
6442390 28 17691976955402200113
7399639 24 18129364021599625554
7471813 234 18339643472569142559
7808743 9 18266177219858608720

> <PUBCHEM_SHAPE_MULTIPOLES>
513.98
11.74
5.46
1.42
16.76
5.32
-0.39
-11.71
2.07
-6.9
0.01
-0.22
0.7
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.917

> <PUBCHEM_SHAPE_VOLUME>
299.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
43815
  -OEChem-09031415183D

 44 47  0     1  0  0  0  0  0999 V2000
    1.6246    4.9026   -0.1871 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -1.8571   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    0.3262   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    0.3613    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -3.1817   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.6677    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9253   -1.4793   -0.8952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087   -0.9861    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -2.9711   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -2.4899    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -1.3243   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.8325    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.5936    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.4373   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    2.9704    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.8141   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.3062    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    3.5808   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.7777   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.2903    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.2365   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -0.2163    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.7364    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.7018   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.0027    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -1.1515   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -0.5029    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -0.5724   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -3.4211    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -3.5214   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -2.6807    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -2.8977    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.8891   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -0.2686   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -2.8258   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.1301    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.8875   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.5675    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    3.2909   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.7968   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.7079    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.7182    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    0.1957   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    1.7849   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  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 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  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 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  2  0  0  0  0
 12 14  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 18  2  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
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
43815

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.27
11 0.28
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.19
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.56
3 -0.36
35 0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.9
6 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_CONFORMER_ID>
0000AB2700000001

> <PUBCHEM_MMFF94_ENERGY>
63.5929

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17687781584065605092
10688039 33 18192710043012687766
10937287 8 17762616587383328876
11456790 92 17970069938163465873
11545043 162 17385733474058783027
11640471 11 17631445846579223678
12166972 35 18131063818872415547
12403259 327 17821996614852881314
12633257 1 17896019087655998096
12788726 201 18046062658421072290
13004483 165 18193545676308737226
13134695 92 18410852127581894862
13583140 156 18334582369102438219
14466204 15 18119240671464800795
14713325 29 16321202070081540508
14790565 3 18049158067189953932
14866123 147 16533131170434191970
151778 21 18192441972265151369
15238133 3 18117286860534479759
15295992 7 18187372017281501427
15420108 30 17913744349774591826
15463212 79 17257643951114737776
15848702 68 18410011061189535780
1601671 61 18411415146761006458
17349148 13 17560799909861209979
18335252 114 18195231232271768861
18785283 64 18337112374904983907
192875 21 18130507448792898827
20567600 299 18343295968402701729
20739085 24 18412818106407701738
21033648 29 17604414242158470781
21033650 10 15482130309534790163
21315764 21 18411980282631911689
21475661 188 18188197733471560501
21641784 216 18121241791934719654
21860390 5 18272091582312681030
23175994 123 18263088716801669535
23559900 14 18334576837094545827
3052486 1 17902232208932212008
345986 75 17463108172910785202
469060 322 11814175934554430161
474 4 18343017817893942147
508706 21 17897433996603928389
513202 73 17694792818009624134
5252454 2 17980778338960828737
57724786 102 18261120672861328669
7399639 24 17614013201669716139
7808743 9 17113543073696169692
81228 2 17833280718469226234
8509985 295 18335417928823977506
9971528 1 18130786699029745542
9981440 41 17835789069004962201

> <PUBCHEM_SHAPE_MULTIPOLES>
464.05
9.22
4.42
1.44
12.53
4.39
-0.18
-1.72
-0.31
-6.93
0.31
0.5
0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.682

> <PUBCHEM_SHAPE_VOLUME>
252.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
43507
  -OEChem-09031415183D

 56 59  0     1  0  0  0  0  0999 V2000
    0.3578    2.1374   -2.3202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0319   -0.6670 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.8040    2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.5622    2.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    1.4712    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3648    2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -4.5983    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -2.8999    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    2.3298    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.7030   -0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -1.2352   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    0.9048   -0.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.0469   -1.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3354   -0.9598   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3818    0.3504   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.0373   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2627    2.7303   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5193    2.2176    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.9865    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.0166   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    2.3328   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    1.7290   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.1530   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    1.5186    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    0.1130   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.9358   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.0989   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.7140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.0958   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -2.3495   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -3.0573    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -1.6724    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -2.8441    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -2.5870   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -3.3355    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    4.1034   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    3.6339   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.3594   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    1.6655   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    1.3767   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    2.0275    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.3143   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.3398   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    0.6550   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.2939    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    0.1954   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.4256   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -2.9610    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -3.9759    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -1.5063    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544   -3.5904    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -3.0994   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -2.5623   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -3.9720   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.2046   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -5.1130    0.9294 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 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  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 35  1  0  0  0  0
  7 56  1  0  0  0  0
  8 35  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 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  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
 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 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  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
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43507

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.45
10 -0.65
11 0.31
12 -0.34
13 -0.99
14 -0.42
16 0.44
17 0.28
18 0.58
19 0.12
2 -0.29
20 -0.28
21 0.37
22 0.37
23 0.57
24 0.71
25 0.2
26 -0.14
27 -0.14
28 -0.15
29 0.24
3 -0.57
30 0.41
31 -0.15
32 -0.15
33 -0.15
34 0.32
35 0.66
4 -0.65
40 0.37
45 0.5
46 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
54 0.36
55 0.36
56 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
0000A9F300000001

> <PUBCHEM_MMFF94_ENERGY>
81.1773

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.57

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 17972042702336694491
11991303 11 13767935641309933105
12758862 65 17561081427929778082
13347071 3 18339928228806681958
1361 4 18336826501908188140
13690498 29 17895468125310306181
13782708 43 18410570721113872165
14040221 299 18271526403272038823
14068700 675 18272368663590770409
14951699 99 10303816505239025843
15019793 15 18123185976768222271
15352257 5 18409729564817129487
15419009 47 18334857204438880693
15475509 35 18201995543100069744
18603816 31 18337403668809943569
19841028 212 18408882911400409546
2838139 119 8358252622851071508
4169191 19 9583523109942962851
439807 62 18335701619945440054
5718773 13 18335979779766599660
7970288 3 18408601474186874069

> <PUBCHEM_SHAPE_MULTIPOLES>
657.9
20.75
5.03
1.76
0.61
3.59
0.5
23.36
-0.58
1.7
0.08
0.31
-1.09
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1382.192

> <PUBCHEM_SHAPE_VOLUME>
372.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
37768
  -OEChem-09031415183D

 83 85  0     1  0  0  0  0  0999 V2000
   -0.2481   -1.5435   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.2262   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.4791    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -3.6608    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    3.0045    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -2.6479   -2.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.0746   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -3.3663    0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    2.2906   -1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    4.6550   -1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -1.5561   -1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -3.7443    3.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -1.3551   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.6804    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2729    0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -3.6565   -2.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    5.4195    1.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    2.8934   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.0504    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2427    1.4238    0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9786   -0.7591   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5548    0.1783    1.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3141    1.7359   -0.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6412    0.4919   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.9586   -0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0964    1.6431    0.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9272   -3.3750   -1.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4343   -3.1227   -1.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4606    1.4101    0.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9594   -3.7821   -0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7099    2.3830   -0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1001   -3.3866    1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4360    3.8217   -0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0719    3.9387    0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4357   -1.0908   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -4.1564    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    5.3284    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.8806    0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    0.5901    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.5124   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.8138    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    2.2954    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.5892   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.0930    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    2.5018   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.2667   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.7186   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -3.2821   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    1.0334    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.2830    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -4.4451   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -2.0454   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    1.5445    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    3.1249    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.5414   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -4.8736   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    2.1137   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.3168    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.2160    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    4.1580    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    3.7447   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -3.9635    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -5.2328    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    6.0939   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    5.5441    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.4350   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -3.1950   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -1.4860    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -2.8739   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -0.5141    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -2.4018    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    2.5131   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    4.3864   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    0.6593    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.9504    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    4.7238    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    6.3289    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -4.2477    4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -1.3396    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    1.4714   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    1.1938   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    3.4922   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    3.2180    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  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 59  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6 27  1  0  0  0  0
  6 69  1  0  0  0  0
  7 29  1  0  0  0  0
  7 70  1  0  0  0  0
  8 30  1  0  0  0  0
  8 71  1  0  0  0  0
  9 31  1  0  0  0  0
  9 72  1  0  0  0  0
 10 33  1  0  0  0  0
 10 73  1  0  0  0  0
 11 35  2  0  0  0  0
 12 36  1  0  0  0  0
 12 78  1  0  0  0  0
 13 38  1  0  0  0  0
 13 79  1  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 50  1  0  0  0  0
 15 23  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 28  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 37  1  0  0  0  0
 17 76  1  0  0  0  0
 17 77  1  0  0  0  0
 18 40  1  0  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  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 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 24  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
 25 27  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
 27 28  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 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 36  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 37  1  0  0  0  0
 34 61  1  0  0  0  0
 35 38  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
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37768

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.57
12 -0.68
13 -0.68
14 -0.73
15 -0.99
16 -0.99
17 -0.99
18 -0.99
19 0.28
2 -0.56
20 0.28
21 0.3
22 0.28
23 0.27
25 0.56
26 0.56
27 0.28
28 0.27
29 0.28
3 -0.68
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
35 0.57
36 0.28
37 0.27
38 0.34
4 -0.56
40 0.27
5 -0.56
50 0.37
54 0.36
55 0.36
59 0.4
6 -0.68
66 0.36
67 0.36
69 0.4
7 -0.68
70 0.4
71 0.4
72 0.4
73 0.4
76 0.36
77 0.36
78 0.4
79 0.4
8 -0.68
82 0.36
83 0.36
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
33
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
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 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 19 20 21 22 23 24 rings
6 4 25 27 28 30 32 rings
6 5 26 29 31 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_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>
0000938800000001

> <PUBCHEM_MMFF94_ENERGY>
86.011

> <PUBCHEM_FEATURE_SELFOVERLAP>
167.635

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17344902130139571610
11991303 11 18335140851888159190
12156800 1 17982695711178108235
12160290 23 18125753203226730050
12422481 6 17911558464001546890
12788726 201 18264193863452924978
13150687 139 18196372507507429470
13757389 114 18267603316520715652
14790565 3 18122906417641577388
15200665 1 18340765958119578714
15276724 80 18268713981724573102
15463212 79 18189049811463266265
15484559 13 17835240039341220982
15664445 248 16612237733417051374
15775530 1 17773294928811890072
16993438 75 18412546500611956079
18365409 1 18411133598485191501
20587220 46 14538547288745054837
23576562 1 18336281093872738044
3493558 16 18263367044037176028
376196 1 18051978017470800830
38695281 34 18121218675624439004
4058900 60 17903362511185840148
5171179 24 17771893098446038576
563151 97 17904763280215098220
79837 15 18265628592993391760

> <PUBCHEM_SHAPE_MULTIPOLES>
721.98
10.99
8.01
2.02
21.52
3.56
0.58
2.96
-2.83
-11.68
1.14
-1.51
-2.12
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1478.064

> <PUBCHEM_SHAPE_VOLUME>
408.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
37393
  -OEChem-09031415183D

 63 65  0     1  0  0  0  0  0999 V2000
    2.4511   -4.8799    0.4851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -2.0128    0.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    5.1090   -0.6892 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    4.4659    0.4697 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    4.1885   -1.6870 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.4713   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -0.3897    0.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.4299    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -1.2062    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -1.2191    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3397   -0.8468    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.8362    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -1.0414    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -1.7917   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.0452    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.2112   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.3206   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.1912    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.8696    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -2.1238    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -2.2985   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    3.3353    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.3538   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.6238   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.7519   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.8817    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    2.6167   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -3.3041    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -3.2118   -2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    4.5478    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -2.0628    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -3.2746    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    4.1009   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -1.4511    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -2.4350    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.2781    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.0187    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.4893   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -1.3350    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -0.0116   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    0.7680    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    1.0181    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -2.6607   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -1.2657   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1295   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.9401   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.1430    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -2.8442   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -1.4505   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    3.2692    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    3.4716    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.3257   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.7815   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -2.4423   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.0461   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.4794   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174   -2.6857   -3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -4.0889   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3735   -3.5616   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    4.6605   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    5.4585    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    4.4602   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -4.1930    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 54  1  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
  8  9  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 13  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 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  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
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 30  1  0  0  0  0
 22 50  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 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  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 32  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37393

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.42
11 0.27
12 0.27
13 -0.14
18 -0.15
2 -0.18
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.18
3 -0.34
31 0.18
32 -0.15
33 1.16
4 -0.34
47 0.15
5 -0.34
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.68
63 0.15
7 -0.81
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 29 hydrophobe
1 30 hydrophobe
1 6 acceptor
1 6 donor
1 7 cation
6 13 16 17 18 19 20 rings
6 16 17 23 24 25 27 rings
6 19 20 26 28 31 32 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>
0000921100000001

> <PUBCHEM_MMFF94_ENERGY>
75.4576

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18336825291498134786
10622 236 18271230652536159639
1100329 8 18263936431513382592
11331351 85 17986405386137105810
11513181 2 18271820020542463245
12107183 9 18195819462033669633
12166972 35 18272368685007708235
12403260 363 18413671327198799035
12788726 201 17682125374641761098
13140716 1 18046913951072391290
13540713 4 17678183908845222619
138480 1 18335991904427718648
13911987 19 17758965105663477813
14068700 675 18272368646706079626
14466204 15 18264496070172956899
14790565 3 18119267275025638324
15439362 3 18120371223285630564
15664445 248 18268453282000890046
15705408 1 18336276699113580412
15927050 60 17833846232892734814
16087824 20 17831025623988954769
19319366 153 17981320411246919237
21033648 29 17915725514249237850
2132832 1 18341885303937820003
23559900 14 18334859458490122723
24771293 8 18342454838434899898
3380486 145 18047209452763256040
3388396 114 18196934594600042741
4015057 19 18333735732147825235
6004065 56 18335978753006490594
6086070 43 17970043605207134071
6371009 1 18266452298906803329
79837 15 17400369335323638304
9981440 41 17832148594611128856

> <PUBCHEM_SHAPE_MULTIPOLES>
650.19
14.61
7.22
1.34
9.08
7.63
0.37
-9.42
1.94
-1.02
1.83
2.52
-0.53
-5.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.529

> <PUBCHEM_SHAPE_VOLUME>
374.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
37175
  -OEChem-09031415183D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.4105   -0.3032   -2.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.8460    0.5899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.0669    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.1647    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -1.3973   -0.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -0.1873   -0.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1322   -1.3023    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3508   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.4124   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.4424    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.4821    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.6987   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.1482   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -0.5656   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -0.5955    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.6571    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.6396    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.4237    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    4.4063   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.1672   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.3111    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -2.2889    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.3839    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.0392    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.2909   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    2.1387   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    2.1130   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -0.6138   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -0.6625    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -0.2451    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.5536    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    5.3113    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    4.3277   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  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 12  1  0  0  0  0
  5 12  2  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 20  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 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  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  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
 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
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37175

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.3
12 0.04
13 0.42
14 -0.15
15 -0.15
16 0.18
17 0.08
18 -0.29
19 -0.3
2 -0.18
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
4 0.05
5 -0.57
6 0.42
7 0.26
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 3 acceptor
3 4 5 12 cation
5 4 5 11 12 17 rings
6 8 9 10 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>
0000913700000001

> <PUBCHEM_MMFF94_ENERGY>
37.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17988360489805097605
12119455 92 11239994542685109011
121448 382 10809642436009575161
12236239 1 17632577158540848875
12553582 1 18340193125182801198
12707595 3 18261386767180064874
12788726 201 18045495309745692232
13911987 19 18333450967526657806
17357779 13 18340471288713164524
17980427 23 17846511292357946825
1813 80 18200888304693791996
18785283 64 18044939223134321721
200 152 18040715831747839026
21033648 29 17560505210837944707
21041028 32 18411139130160857949
21061003 4 18334295374801874091
21304303 282 17034679021993741316
23175994 123 18335424556169141433
23419403 2 18041544944892668949
23557571 272 18264776463124058822
23558518 356 17256507639890183951
23559900 14 18337106882391126499
23566358 27 18122625226196005615
23598291 2 17987790938339132167
266924 1 17484791963896702991
314173 85 18412267199009802426
3286 77 18260551168982602527
59554788 281 15338852983900538407
621550 34 18130499752754985402
621550 5 17822015306777081813
6992083 37 17775280577728042903
7364860 26 18266179624243969193
81228 2 18120373155683472528
9981440 41 13627803000034164142

> <PUBCHEM_SHAPE_MULTIPOLES>
378.92
8.7
3.15
1.56
1.34
6.45
0.95
-6.18
-1.66
-3.1
0.08
1.01
-0.37
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.656

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
36294
  -OEChem-09031415183D

 69 71  0     1  0  0  0  0  0999 V2000
   -1.2780    0.8560    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.2231   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    3.4021   -1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.5749   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.6662   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.0750    2.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -3.0625   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -3.4409    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.4205   -2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    4.3683    1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    3.6946   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.8346   -2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.7574    2.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -0.0434    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    2.1904    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4012    1.6212   -0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0113    2.1218   -1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.9211    1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0418    2.3457    0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0834    2.3833    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.7908    0.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0923   -0.5365   -1.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6930   -0.3100    2.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4766   -1.9276   -1.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5221   -1.6955    1.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5029   -1.8579    0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6632   -0.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5942   -2.7610   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.7955    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6207   -1.3769    0.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4884   -0.7139   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.3959    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.7177   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    1.8062   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.4385   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    2.7391    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    1.7920    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.9612    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    1.3606    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    1.7363    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -0.0502   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.2597    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -2.4419   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -1.8182    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.9424    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.6444   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -3.7849   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.3515    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    4.7026    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    4.8382    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    3.6426   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    4.1405    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -3.3780   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.8313    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.3032   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -0.6751   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -1.6171   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.9055   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -1.9338    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.7668   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.3174   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -3.6656    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.6720    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.7995    3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.9773   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -4.3343    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445   -0.0800    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.4643   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    0.3697   -3.3556 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 17  1  0  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 64  1  0  0  0  0
  7 26  1  0  0  0  0
  7 65  1  0  0  0  0
  8 29  1  0  0  0  0
  8 66  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 19  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 24  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 25  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 32  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  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
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  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 20  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
 21 23  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  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
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  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
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  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
M  END
> <PUBCHEM_COMPOUND_CID>
36294

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.99
12 -0.99
13 -0.99
14 -0.99
15 0.28
16 0.28
17 0.28
18 0.27
19 0.27
2 -0.56
21 0.56
22 0.56
23 0.28
24 0.27
25 0.27
26 0.28
27 0.28
29 0.28
3 -0.68
30 0.28
31 0.28
32 0.27
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 0.36
63 0.36
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>
27
1 1 acceptor
1 10 cation
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 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 15 16 17 18 19 20 rings
6 4 21 23 25 26 27 rings
6 5 22 24 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00008DC600000001

> <PUBCHEM_MMFF94_ENERGY>
64.2958

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.139

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 17626676251708249296
12156800 1 17253941465961342147
12160290 23 17689457995605803580
12553582 1 18197801949600223951
12788726 201 18053958250902932865
13140716 1 18339379537853701488
133893 2 18266757937532551145
14081887 123 18198627631720500090
14787075 74 18409172121602534214
20600515 1 18115886112811792772
21421861 104 18124349114083245440
23419403 2 17054094331391800529
23559900 14 18263351628934884645
238 59 18056473091925491237
3027735 51 17465657888872418887
3459 83 11891599210129594264
35225 105 17397267131437036666
392239 28 18413110537909314234
463206 1 18340211915590745019
469060 322 17200193051139493958
513532 50 17613384071161141869
550186 7 16013825781384600348

> <PUBCHEM_SHAPE_MULTIPOLES>
580.82
8.19
4.85
2.26
2.59
2.72
0.17
-5.91
-0.34
1.76
0.78
-2.11
-0.4
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.279

> <PUBCHEM_SHAPE_VOLUME>
328.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
31772
  -OEChem-09031415183D

 32 33  0     1  0  0  0  0  0999 V2000
    4.4191   -0.7426    0.0505 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.0596    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.9459   -0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.3545    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -0.5566   -0.2472 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3064    0.7828    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.7774    0.4820 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6672    0.1785   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -0.0085    0.3045 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7394    1.3781   -0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5764    0.3143   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.1750    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0542    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.3361   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.4952    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -0.0450   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.9087   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.0686   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2796   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.9888    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.3279   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    0.7736   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.6694    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.8992    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.2547    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.7360    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    1.8103   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    3.0985   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    2.8551   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1960    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.3762   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.6842   -1.8574 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 12 13  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
 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
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
31772

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.09
10 0.27
11 0.11
12 0.11
13 0.27
15 0.47
16 0.05
17 -0.15
18 -0.15
19 0.22
2 -0.65
3 -0.65
30 0.06
31 0.15
32 0.15
4 -0.28
5 -0.52
6 -0.52
7 -0.49
8 -0.5
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00007C1C00000007

> <PUBCHEM_MMFF94_ENERGY>
25.9599

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16008749104412985001
11287383 113 14851608777694834202
11405975 8 17346594222731655435
11796584 16 17489874847233210518
12236239 1 18413672409087459129
12553582 1 18114730569336175762
12730499 353 16370732534390930464
128620 24 12685091475511810531
13167823 11 18336546118291293135
13533116 47 10951783961969294661
14251718 22 12468363453121813827
14386348 63 15769781268395495868
14528608 73 7925908175420508790
15375358 24 14908184157223968693
17834072 33 10809342247749339273
17844677 252 17530965787280916533
1813 80 18261960652468258268
18186145 218 17822282530830582417
19784866 140 17603585180099359880
20279233 1 14979679926616261125
20645477 56 15052012386182496713
20645477 70 18186803599628827950
21618674 57 17132115732085830491
221357 26 17385999559566226957
23402539 116 16415472736668003041
23557571 272 15841286865010955488
23558518 356 16738060879749934952
23559900 14 14273459206054879879
23590187 302 17458063763964875028
3004659 81 18059866073044823372
3060560 45 17748821930466101154
34797466 226 14490484049160822762
351380 180 14764347132889628619
351380 3 18409445865021199922
3545911 37 11600005478762307852
42 15 17704069590447880230
465052 167 18335426772135396111
4990 188 16298383544075619282
5104073 3 17131549561228931075
522135 26 18040432200549384880
5281201 14 17240197729280084228
5374978 207 15267344028388616698
542803 24 18412546522134057545
573450 72 17918270969951635927
7495541 125 16081090389709609792
90127 26 17603302661709775861
9971528 1 18411133645782701780

> <PUBCHEM_SHAPE_MULTIPOLES>
350.57
12.85
1.52
1.31
10.65
0.72
-0.03
-3.05
-0.42
-2.13
0.41
0.04
-0.16
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.168

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
31703
  -OEChem-09031415183D

 68 72  0     1  0  0  0  0  0999 V2000
    2.0740    1.0066   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.6508   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.3652    1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    3.8110    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.6386   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -3.3821    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -3.1472   -1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -5.0617    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    2.0022   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.8543    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    2.5221   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    4.5645    1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.0585   -1.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6363   -2.0367   -0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6414   -1.0601   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -2.6820    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -0.4430   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -1.7139   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.0178   -0.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6963    3.3367   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    3.2687    1.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    2.8189    1.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8949    1.5046    0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8554    0.4001   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1074   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.1281    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.0182   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.2832    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.0525    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -4.1223    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.8870   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.7429    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    0.4269   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.8424    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.2717   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -1.2675    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    0.8442    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -0.4226    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.5973    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.5128   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -1.6100   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -0.6387   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -3.1375    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -3.4710   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.2096   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    3.5626    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.1454   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    2.5354    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.6903    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.7187    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -1.8973    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    0.0691   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    1.7280   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    0.9770    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    4.8678    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    5.2687    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -4.6756    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -3.6319    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    3.6195    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.9442   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -3.9798    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -2.2504    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.5844    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431    1.4929    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1186   -0.7531    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    3.8323    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    4.4757   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    3.3596    0.8013 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 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 51  1  0  0  0  0
  4 22  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 60  1  0  0  0  0
  6 26  1  0  0  0  0
  6 61  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 63  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  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 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 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  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
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  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
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31703

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.57
11 -0.36
12 -0.99
13 0.42
14 0.34
16 0.14
17 -0.14
18 -0.14
19 0.56
2 -0.56
21 0.27
22 0.28
23 0.28
24 0.08
25 0.45
26 0.08
27 0.09
28 0.09
3 -0.68
30 0.34
31 0.4
32 0.4
33 0.09
34 0.09
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 0.28
4 -0.68
5 -0.53
51 0.4
55 0.36
56 0.36
59 0.4
6 -0.53
60 0.45
61 0.45
62 0.15
63 0.4
64 0.15
65 0.15
7 -0.57
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
81

> <PUBCHEM_CONFORMER_ID>
00007BD700000001

> <PUBCHEM_MMFF94_ENERGY>
124.645

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410855473657363095
10319926 262 18262795306200423392
10439779 11 18411976949557707664
1100329 8 17763745387036531444
11456790 92 17973171621383136569
11578080 2 18270965755842483259
12128747 34 18408325458350992933
12166972 35 18200310996675737043
12422481 6 18115023142239243368
12741549 16 17843391887575510538
12788726 201 17762631594906455182
12857493 111 17476643079323386086
12925494 130 18410569553537428025
131258 43 17486514611488440878
13140716 1 18261675857592733711
13383668 362 18333729143647212610
13540713 4 18114169792852491197
13757389 114 17183923891469300604
14068700 686 18051980517068472779
14790565 3 17902242435460652652
14955137 171 18124030135520716510
15351339 4 18340764836938306273
15927050 60 18268429208145122022
16112460 7 18198353853368005873
21033648 29 17983848163158415008
21792934 111 18187087235707480297
22149856 69 18189922897770344739
22182313 1 17894899724895368527
22311459 1 18192155008768408789
22889206 1 18334007277403176170
23559900 14 18339075986961646259
244849 19 17968680283492199259
249999 5 18411699894249693006
3178227 256 18412258463811570608
3411729 13 18409166640934159586
350125 39 18188217489941184087
4073 2 18187374254474302195
4093350 32 17632025173301142663
4144715 1 18261682497533195275
4340502 62 18410295843127560125
5104073 3 18262245430717911777
5109719 28 18196665204890851457
5265222 85 17975988871365112788
5385378 56 18411699911382122056
59755656 215 18409733971680461084
6086070 43 18198633137768203671
6697151 62 18049979130964112863
6703917 75 18120108418685334348
9896288 288 17615119319637915786

> <PUBCHEM_SHAPE_MULTIPOLES>
733.06
16.36
5.82
1.19
14.46
0.61
0.05
-6.73
3.04
-9.19
1.91
-0.67
-0.39
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1621.742

> <PUBCHEM_SHAPE_VOLUME>
385.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
30323
  -OEChem-09031415183D

 67 71  0     1  0  0  0  0  0999 V2000
    2.2517    0.7313   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.2284   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.6787    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    3.3192    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.5169   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -3.4227    0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -3.5777   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.0391   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -2.7393    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    2.7178   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    4.2360    1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.1993   -1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6223   -2.3404   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6925   -1.3827   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -2.8957    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.6091   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -1.8594   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.6822   -0.8285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0183    3.0196   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    2.9280    1.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1209    2.3859    1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0964    1.0596    0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7078    0.3005   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -3.4765   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.1871    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.0318   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -1.2766    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.5151    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -4.4831    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.9419   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.6458    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    0.5723   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.6767    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    1.4826   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -1.0158    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    1.1407    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0331   -0.1058    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.7871    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2486   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.9297   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -1.0269   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -3.3350    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -3.6846   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.8807   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3136    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    3.7903   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    2.2380    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    2.2426    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    0.3148    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -2.1869    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -0.4725   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    1.1474   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.4165    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    4.6000    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    4.9000    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -4.0053    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -5.0036    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -5.2300    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    3.0709    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.7673   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -4.0666    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.9812    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    1.8406    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -0.3696    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    4.0859    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    4.6380   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    3.5085    0.7488 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 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 50  1  0  0  0  0
  4 21  1  0  0  0  0
  4 59  1  0  0  0  0
  5 23  1  0  0  0  0
  5 60  1  0  0  0  0
  6 25  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  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 15  1  0  0  0  0
 13 24  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 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  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 21  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
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  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
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30323

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.36
11 -0.99
12 0.42
13 0.34
15 0.14
16 -0.14
17 -0.14
18 0.56
2 -0.56
20 0.27
21 0.28
22 0.28
23 0.08
24 0.45
25 0.08
26 0.09
27 0.09
29 0.06
3 -0.68
30 0.4
31 0.4
32 0.09
33 0.09
34 0.08
35 -0.15
36 -0.15
37 -0.15
38 0.28
4 -0.68
5 -0.53
50 0.4
54 0.36
55 0.36
59 0.4
6 -0.53
60 0.45
61 0.45
62 0.15
63 0.15
64 0.15
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
54

> <PUBCHEM_CONFORMER_ID>
0000767300000001

> <PUBCHEM_MMFF94_ENERGY>
127.0051

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410855460714490879
10319926 262 18262796392948312664
10439779 11 18411413982429704928
1100329 8 17692252933306191984
11578080 2 18342741857676430059
12128747 34 18336268946597298861
12166972 35 18129098914157789131
12422481 6 18114178700145014532
12857493 111 17332526774534992678
12925494 130 18338230467253223473
131258 43 17485949449632279734
13140716 1 18189336771345549855
13757389 114 17400378131406124276
14068700 686 18124318469402202851
14790565 3 17974018541652766324
14955137 171 18053380998840583862
15927050 60 18340485681101666070
16112460 7 18126576621868067433
17913733 40 18343023332246588267
21033648 144 18261105232659323183
21033648 29 18055904640552208320
21792934 111 18186805747814245225
22122407 14 17274277152740182121
22149856 69 18117303431789490945
22182313 1 17822280263172558783
22889206 1 18260541187453052306
23559900 14 18334581191900967479
244849 19 17968681365781779331
2838139 119 18272644679737965821
3178227 256 18411695500999465288
3298306 158 18270960253693919096
3411729 13 18408885153088527250
34797466 226 17917720071982571479
350125 39 18116159882960403423
4073 2 18187655716566123971
4093350 32 17632024060915240431
4144715 1 18335148544491389715
4340502 62 18410295825894819972
5104073 3 18261682467832089841
5109719 28 18269003157235027136
5265222 85 18048327931816106060
5385378 56 18412263947946432008
59755656 215 18409735054054255292
6086070 43 18198632021066092207
9896288 288 17686896525320662162

> <PUBCHEM_SHAPE_MULTIPOLES>
718.35
16.21
5.37
1.2
11.26
0.39
0.07
-9.07
3.14
-6.44
1.5
-0.7
-0.3
2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1591.312

> <PUBCHEM_SHAPE_VOLUME>
378

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
28693
  -OEChem-09031415183D

 59 63  0     1  0  0  0  0  0999 V2000
    4.0241    0.7490   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.7281    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.9890    0.4312 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8362   -1.9330    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.6807   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.5340    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9709    1.6873    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6470    0.8714   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    2.2584   -0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2861    1.3647    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    3.3137   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.8245   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.9827    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.0144    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    2.6223   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -2.1734   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    4.0963    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.9654   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -0.6265    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -3.3077   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -3.1757   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093   -2.9012    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.8058   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.7559    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -0.4640    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -1.6367    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -0.4108   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -2.7707    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5450   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -2.7250    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.4866    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    1.7380   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1207   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    0.8273   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    2.2304    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    2.0733    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.4492    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    4.2776   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    3.4259   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    3.6227   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    2.6239   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    5.0502    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    3.9903    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    4.1780   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.9366   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -0.2500    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -4.2487   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -4.0394   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.8679   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8454   -2.4357    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981   -3.2430   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -3.7343    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.7633    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.6636    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -1.6841    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.5024   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -3.6897    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -1.5097   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -3.6081   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  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 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  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 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 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  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 42  1  0  0  0  0
 17 43  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 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  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 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28693

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.43
10 0.18
11 0.27
12 -0.14
14 -0.18
15 0.3
16 -0.15
17 0.27
18 -0.15
19 -0.3
2 -0.57
20 -0.15
21 -0.15
22 0.26
23 0.78
24 0.42
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
4 0.05
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.73
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.14
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 4 13 14 16 19 rings
6 12 13 16 18 20 21 rings
6 25 26 27 28 29 30 rings
6 3 6 7 8 9 11 rings
6 6 7 10 12 13 14 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>
0000701500000001

> <PUBCHEM_MMFF94_ENERGY>
68.0843

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410575093934651868
10319926 262 18272644619967191344
10622 236 18334573572876904196
10939801 23 18341050839495634092
11524674 6 17274816931023060558
117089 54 17972048186456147979
11756154 67 18409731729855258084
11991303 11 16373794528029459396
12107183 9 18411990139328641545
12422481 6 17775566455574071566
13008946 267 17044578938633518561
13008946 335 17697051240821181281
13165053 103 18272921710209717295
13533116 47 18336546148319264456
1361 87 17313678155794074058
13690498 29 18041277665431730956
13692115 46 17608093066078297612
13782708 43 18130782361270518920
13911987 19 14851605470802547512
14347332 77 18334855017773162156
14420673 8 18411421700158725474
14866123 147 18411420579509754561
14950920 106 17989488524205769664
15001296 14 18042957860658457002
15042514 8 18411136935353552501
15230672 131 18050003290941382842
15361156 5 17822868476725261100
15728490 51 18410572925407865716
15728490 83 18119254115040388195
16120349 21 18341057332573763857
16728300 4 18339922727301384863
19053607 189 9294990359947166734
208703 8 18334852852751040107
20982279 24 17822308919917655259
21033648 29 15482410697963746657
229767 44 18343581854374233294
23522609 53 17972914426348167324
3504750 166 18343582971666512559
397830 11 18201143418032178400
44880168 125 17560514020222739326
474113 269 18341885351588921991
484985 159 18335130952279010709
5104073 3 18131349709408297048
513202 73 18334580131329076761
559249 180 18408041810479545877
563151 74 15195292997261047876
56633871 153 18411417336339765622
6201320 77 17026584769957565211
6712543 237 16559037111788073671
7970288 3 18264486363578918674
8863177 126 18413385433043833664
9896288 288 18198910210446102009

> <PUBCHEM_SHAPE_MULTIPOLES>
590.7
20.9
5.04
0.95
35.24
1.3
-0.01
-20.07
3.23
-3.73
-0.36
0.49
0
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1287.155

> <PUBCHEM_SHAPE_VOLUME>
320.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
27200
  -OEChem-09031415193D

 36 36  0     1  0  0  0  0  0999 V2000
   -5.9637    1.9100    0.1616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -0.8522   -0.6741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.2451   -0.4055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.2945    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.7081    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    1.5561   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.2235    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.5680   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.1838    0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -0.2786   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6599    0.0222    1.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8026    0.0778    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -1.6451   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.7457    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9509   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.1794    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.6946    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.0020   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.2379   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.9639   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.2518    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.4896   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.7175    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.7152   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.7990   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.5102    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.4318    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.6074   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -1.3487    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    1.6872   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.2681    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9452   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.6847   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.9697   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -3.5373   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -0.0714    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  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 14  2  0  0  0  0
 12 15  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 27  1  0  0  0  0
 15 18  2  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 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  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 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27200

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.3
11 0.42
12 -0.14
13 0.28
14 -0.15
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 0.57
2 -0.29
20 0.11
21 0.64
26 0.37
27 0.15
28 0.15
29 0.15
3 1.2
30 0.15
31 0.4
35 0.4
4 -0.68
5 -0.68
6 -0.65
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 12 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
00006A4000000001

> <PUBCHEM_MMFF94_ENERGY>
36.3002

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16415207784388165014
106641 1 12391502063276758254
107951 10 18334582364480715494
11796584 16 17704071798409639814
12236239 1 18408603656067112161
12670543 26 17775005644092077317
12730499 353 16660366956789481560
12788726 201 17988082184129363609
13533116 47 17632581505306222030
13685833 64 15554448526603992991
14115302 16 18343020033801336602
14251752 14 17846500283944991637
15099037 51 18411982472521217943
15183329 4 18409451362415438436
17834072 8 18408890637666656526
18222031 100 13758361076974849624
187816 3 17989207049223108099
200 152 11887955453969081907
20281389 69 17022899051528401901
20374829 77 16200149889410258341
20621476 66 18411704245157468289
20645477 70 17822848676641001874
20681677 155 18410008866371726250
20871999 31 18339639065700886795
21150785 3 18340486758947669717
22079108 93 15357698608272246080
22224240 67 13551192191381278729
23198884 109 18409169913720377121
23402539 116 17988922262742566745
23402655 69 18186238441888097704
23536379 177 18411418401618385481
23559900 14 17917144013831076400
26918003 58 12391512005577077767
2838139 119 17603577521940874885
29717793 49 18272939293604937428
3004659 81 18202005387634545846
347723 3 18341895177687753953
3545911 37 17458063767938088921
3759504 43 18187648028759599019
465052 167 15195569009350639204
542803 24 18408040702156359513
59682541 35 14563110138772654537
59755656 215 17703792462246995063
59755656 520 18411415125239275783

> <PUBCHEM_SHAPE_MULTIPOLES>
405.43
15.45
1.62
1.35
4.68
0.41
-0.02
-2.32
-4.81
1.11
-0.09
-0.79
0.03
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.24

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26987
  -OEChem-09031415193D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.4858   -5.2796    0.7140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    1.0869    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    0.8963    0.7161 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    0.2873    0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9651    0.3876   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.4410   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    0.3752   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.9978    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.4172   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.5939    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    0.5693   -0.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2269   -0.9237   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.3132   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.8918   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -1.7749   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3526    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.9303   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.3315    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.1341   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.7118    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    1.6067   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    3.0079    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -3.6026    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    2.6455    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.7754    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.2971   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.4733   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -0.3836   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930    1.3804   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.6659    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884    0.9741    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.9155    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0745    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.6023   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.6641   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -0.4839    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.0356    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    1.0292    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.2025   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.9116   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.8267   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.4404   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -0.6802    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.1390   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.6419    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -3.8170   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -3.0615    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    1.3272   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    3.8172    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    3.1728    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  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 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  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
  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  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
 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 39  1  0  0  0  0
 14 40  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  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
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26987

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.27
11 0.57
12 -0.14
13 -0.14
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
3 -0.81
4 0.27
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
7 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 3 4 5 6 7 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>
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>
0000696B00000001

> <PUBCHEM_MMFF94_ENERGY>
82.2286

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18342464703041121894
11405975 8 18411979196252851768
11823591 26 18339072675742451017
12549972 3 17917704751760088170
12597179 24 18270971154284181919
12616971 3 17095520713202836388
12643181 29 18338807715648301446
12788726 201 18046079416771355707
13004483 165 17908422803025934751
13052359 8 18408885170141730883
13135754 10 17606429719375108010
13140716 1 17978231887321616435
13583140 156 17274539936266912148
14468879 13 17704349974666291996
14790565 3 18266742376628979233
14866123 147 18337389439315032275
15042514 8 18193563483216649003
15537594 2 17095245809404619868
15927050 60 18340770338744153551
200 152 12679176085827591676
20197701 30 18339079281422842093
20554085 129 18269822130690291969
21033648 29 18339631240297510048
21120745 212 17830758781901855901
22224240 67 18341620291966647409
22849339 104 18267042672516268030
23366157 5 17688037409961665689
23557571 272 18271527614968805812
23558518 356 17971760127552397984
23559900 14 18272373062560337084
23598288 3 17898597481030397990
23728640 28 18335706078185121507
3027735 51 18339639048516204102
3411729 13 18046350721814142321
3729539 64 17907033776522498894
3759504 43 18408327670311878189
4015057 19 17346302834992051008
404807 14 15045580002335956404
4058900 60 18122639249106244361
4073 2 18412824721021191344
469060 322 13335307579575682306
4921388 177 18409731802753456206
5309563 4 17259059026747428320
5385378 56 18050858715140556073
59755656 520 18410854322209871948
6669772 16 18268434542241166327
77188 2 17618508026932263707

> <PUBCHEM_SHAPE_MULTIPOLES>
484.93
10.83
4.76
1.56
17.26
7.99
0.06
-8.87
-0.61
-7.46
-1.68
1.05
-0.14
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.396

> <PUBCHEM_SHAPE_VOLUME>
276.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
23307
  -OEChem-09031415193D

 49 52  0     0  0  0  0  0  0999 V2000
    5.9209    0.2730    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -2.3313   -0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.4391   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -0.1758   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    1.6192    0.1862 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.3420    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    1.8356    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.8087    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.1681    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.5016   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.7207   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.2990    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    2.6815    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.5538    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    1.0565    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.0845   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    3.2440    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.5518   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1686    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.0080   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.2965   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.2063   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -0.0781    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534    0.5449   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -2.9699    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -3.1700    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -0.0770   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -1.7443   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    3.6822    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.4450    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.0327    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.9989   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.5765   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.4206    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    3.8760   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    3.6388    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    2.0492    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.4360   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -0.3129   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    0.7300   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -3.4121    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -2.2577    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -3.7676    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -4.1266    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -2.6233    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -3.3660    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    0.8987   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -0.1798   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -0.8777   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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 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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  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 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  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
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  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
 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
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
23307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
11 -0.15
13 0.21
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.08
23 0.08
24 0.28
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
37 0.15
4 -0.36
5 -0.08
6 0.36
7 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 10 11 rings
6 5 6 9 12 13 14 rings
6 8 10 15 18 20 21 rings
6 9 12 16 19 22 23 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>
00005B0B00000001

> <PUBCHEM_MMFF94_ENERGY>
146.7863

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18408045113388368476
11135609 187 18045507666979162748
11796584 16 17675921023388117283
11963148 33 18261388984006513618
12107183 9 17617378381776620066
12166972 35 17968101880699704892
12236239 1 18187086109249584132
12403259 226 18410851066419530664
12516196 113 18202560683286157097
12760667 363 18342735183428854039
13140716 1 18342183275910366465
13533116 47 18336262354239458298
138480 1 14736767648628112296
13862211 1 18341046324493365295
14341114 176 18411142415530647399
14790565 3 17257934226284667881
14866123 147 18197783202843905025
15042514 8 18124594180953931434
15196674 1 18339643326619446960
15250474 111 18263359205479053090
15352361 1 18412263939024129449
15927050 60 17623569061943924188
16087824 20 18339362947667317281
17492 89 18266177417237557427
17857418 61 18413387631291388703
1813 80 17748545931124449796
20028762 73 18130781231283450063
21033650 10 16877930630388534845
21236236 1 18271526391061908049
21267235 1 18340774823037331905
221490 88 18338238287939555585
22393880 68 18041547123010494355
22950370 63 18411421683289806848
23522609 53 18126034648229282720
23559900 14 18410285952350724793
3004659 81 18260826037772377045
335352 9 18412262848951866589
34797466 226 16988843895862933512
350125 39 18412265046941569181
4015057 19 18270107046457785729
4073 2 18187649166577389698
4214541 1 18339924805426927249
4325135 7 18335143085835642572
46194498 28 17603304877517333796
5104073 3 18272652328995215994
59755656 215 18411418405802622311
9709674 26 18264209278359231291

> <PUBCHEM_SHAPE_MULTIPOLES>
527.19
15.36
3.31
0.81
0.04
0.35
-0.09
8.36
-2.84
-0.24
0.91
0.02
0.13
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1171.523

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
22526
  -OEChem-09031415193D

 57 60  0     0  0  0  0  0  0999 V2000
   -4.3580   -0.2550   -0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.5435    0.5100 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8053    0.7241    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.4508   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.4683   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -0.2364    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -1.5966    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.0600   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -0.6919   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.7494   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    0.3065    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -0.1295   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.0271   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.2609   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    0.4024    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -0.2127   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.5309   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.0934    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    1.9305   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -2.6282    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.2256    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.7289    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.6387    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    0.5250   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389    0.2665    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    1.5045   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279    1.2018    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360    1.0881   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    1.4264    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -2.6981   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.9241   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.0951   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.3834   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.0850   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.6481   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.2070    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    2.2879   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    2.3705    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.3321   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -3.6319    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842   -2.5020    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -2.5873   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175    0.3434    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.2325    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0766    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.4958    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867    0.4690    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    0.2662   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696    0.2997    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -0.7724    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897    0.9015    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    1.9511   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4272    0.8751   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.3328   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426    1.4655    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    1.2633   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.8650    0.3083 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 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 14  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
 10 30  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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 21  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 21  2  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 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
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  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 29  2  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
 29 57  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
22526

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 0.33
10 -0.15
11 -0.02
12 -0.1
13 -0.18
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.21
20 0.18
21 -0.15
22 0.49
23 -0.15
24 -0.15
25 0.37
26 0.37
27 -0.15
28 -0.15
29 -0.15
3 -0.84
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.33
43 0.15
47 0.15
48 0.15
5 -0.05
55 0.15
56 0.15
57 0.15
6 0.36
7 -0.33
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 3 cation
5 1 4 5 7 10 rings
6 11 23 24 27 28 29 rings
6 2 6 8 9 16 17 rings
6 6 8 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000057FE00000001

> <PUBCHEM_MMFF94_ENERGY>
133.1914

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967814938060827257
10162869 55 17095240358980604783
10835480 77 17775289356678378983
11135926 11 16298378076440373027
11315181 36 17704354377709318491
11386260 185 15339115780291118552
11409948 35 18267586815810739446
11409948 41 13757807962776963092
11456790 92 16805597075969829924
12089408 11 18114178662170920738
12236239 1 17749387092021796214
12539765 74 18335427889734358606
12616971 3 17167583808524359791
13383665 225 17844553070591579864
13685833 64 13623529052233834422
14251764 18 16877944958077310382
14394314 77 17749106695118878421
14849402 71 17458914863596562804
15183329 4 14189578524533475571
15352257 5 12107786302510224393
15461852 350 17704067439159824071
15510794 2 17917717906638890758
1577012 14 18040149634714752450
15840311 113 17748830735565887412
16989713 51 17630602543211414399
17093844 174 18411421730956765235
1754911 235 15697998526695545009
18335252 114 15770055047687559464
19301679 30 16226876745787455546
19841028 212 13912869892724006920
2026 5 8069486819704311656
21033648 29 17560787853692461530
21150785 3 14692850294261397869
21623969 137 15285360600341402835
21792961 116 17275113799779698862
221357 26 15769775732314449306
22224240 67 16298384673878754920
23559900 14 18273213123550391089
23576562 1 16486396819573993625
246663 6 11025798686736006636
24771293 8 18272935990954967301
3178227 256 15213019358600631272
4073 2 18272376377415896239
4093350 32 17822007580442373930
5104073 3 18042414689208593105
5937810 71 16271656581664294289
636775 72 18060140921140808353
6691757 9 18408042936252049339
9962374 69 10737582642953335523

> <PUBCHEM_SHAPE_MULTIPOLES>
581.86
27.48
1.59
1.54
7.9
0.45
-0.05
-12.88
-3.17
-2.8
0
1.44
-0.07
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1279.399

> <PUBCHEM_SHAPE_VOLUME>
317.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
16362
  -OEChem-09031415193D

 63 67  0     0  0  0  0  0  0999 V2000
   -3.0087    4.7200   -2.2840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681   -3.9019   -1.6544 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -2.1518   -1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.1759    2.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.5254   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -1.6485   -1.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.0619    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.5665    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.1991    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.9698    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -0.7368    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    0.2142    3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.7643    2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -0.0638   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.2807    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -1.5230   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.1997    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489   -0.7585   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    0.8899    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    1.4251    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.9137    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -0.5389   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    1.1307   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    0.4240   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    2.6775    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220   -0.8515    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.2423   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -1.9434   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    3.7994   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -1.8694   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    2.3640   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -2.9613   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    3.6427   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -2.9243   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.7089    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.4485   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.1258   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.0499    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -1.5750    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.7923    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.3620    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.6032    3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -0.0017    3.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.6565    3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    0.9715    3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.7193    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.9926    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.2054    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -0.5108    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.4852    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -2.2762   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    1.4426    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359   -1.0823   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    1.8741    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    0.6339   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    2.8114    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776   -0.0335    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    0.2689   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -2.0028   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    4.7950    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943   -1.8408   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    2.2430   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -3.7810   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  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 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 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 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 31  2  0  0  0  0
 27 58  1  0  0  0  0
 28 32  2  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16362

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
10 0.27
11 0.27
12 0.27
14 0.12
16 0.69
17 0.29
18 0.12
19 -0.15
2 -0.19
20 -0.14
21 -0.14
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 -0.15
32 -0.15
33 0.19
34 0.19
4 -0.81
5 -0.48
51 0.37
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 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 6 donor
5 5 6 14 16 18 rings
6 14 18 19 22 23 24 rings
6 20 25 27 29 31 33 rings
6 21 26 28 30 32 34 rings
6 4 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>
2

> <PUBCHEM_CONFORMER_ID>
00003FEA00000002

> <PUBCHEM_MMFF94_ENERGY>
93.9189

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17131846361334106449
10794284 68 18113908114208755025
10928967 22 14907891627270476556
11377469 6 15985115114885119250
11434127 23 18333169461815477502
11477941 20 18260827128894686669
11505856 67 17824250519971090501
11607047 141 17907583876914932483
117089 54 17770500043438397503
12013929 27 18130518491534093182
12107698 1 18187362164125481604
12633257 1 12607401109185074955
12728209 76 18410572916722881436
12788726 201 18041265609584774195
13103583 49 12319731471104987696
13540713 5 17387393663328046025
13636023 20 18410009906465708848
13673619 4 17988362680312511787
13690498 29 18413387648624232147
13947930 73 16701183147916789815
14118638 360 17967812721878970754
14556957 393 17458888380690421791
14910302 57 18201993335813700123
15264996 154 16472881863280202671
15274700 21 18060135470769014495
15975801 100 18409156706126879703
16708801 149 17313399915624887796
16991981 162 18119241771204087305
21033650 10 18336268955076425409
21223535 225 16951974934326300790
21599406 157 18201163157316307006
22122407 14 12251909213021531390
22393880 68 18412822456718975464
23516275 100 17898567842053530716
249057 25 17458889462842839600
25269216 80 18409168831467857003
2838139 119 17821734914659695936
3388396 114 17168133542388371773
3610482 184 17677061117950889069
437795 51 16701736168343542258
439807 62 17632304479346093026
44249763 50 18336254661763529580
46194498 28 18271518810106975400
497634 4 18060145336192556473
6058803 2 17316455342294317329
6371009 1 16732988643574785052
6608658 132 17894625946505352285
999808 66 16558758931146002731

> <PUBCHEM_SHAPE_MULTIPOLES>
664.34
20.04
3.99
2.69
27.08
2.55
1.63
-7.39
-11.63
-10.09
-3.38
0.27
0.33
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1448.23

> <PUBCHEM_SHAPE_VOLUME>
362.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
15541
  -OEChem-09031415193D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.8990   -1.0750    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.4127   -1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.5502    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.9160   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.0676   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.1393   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -2.0518   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.6573    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    1.4123   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.6128   -0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3976    0.9155   -0.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4735   -1.1943    0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7681    1.5064   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8631    0.9000    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8634   -0.6398    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -0.5798   -0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    0.9581   -0.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2281   -1.0681   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    1.1719    0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7132   -0.3209    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.2212    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.9026    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    1.9821    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.9448   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.2572    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.9143    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.3560   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.2203    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.0280    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.3187   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.9645   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.4300   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.4235   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.6411    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.5858    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    3.3146   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.0286   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -2.0828   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -3.1451    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -4.2915    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.7858    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.4921    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -0.1305    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.9929    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    3.0541    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    1.7421    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    1.7980    2.8175 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 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  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 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  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 24  1  0  0  0  0
 11 13  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 14  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
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  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
 21 39  1  0  0  0  0
 21 40  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 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>
15541

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.28
11 0.28
12 0.27
13 0.28
14 0.27
15 0.28
16 0.62
17 0.56
18 0.45
19 0.28
2 -0.56
20 0.06
21 0.27
22 0.27
3 -0.56
31 0.36
32 0.36
36 0.4
37 0.4
38 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
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 1 2 10 11 16 17 rings
6 10 11 12 13 14 15 rings
6 3 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00003CB500000001

> <PUBCHEM_MMFF94_ENERGY>
53.4778

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18336268938323771498
11132069 177 18334858307406803125
11578080 2 17841390909377634721
11725454 13 14547307815412127979
12251169 10 18339089198634262289
12553582 1 17975688390425043258
12633257 1 18196373607082256491
12670546 56 18202002118763168961
12892183 10 18263943072186424073
13140716 1 17973164216522096010
13224815 77 18334286565676302350
13583140 156 18260559909415292449
13965767 371 17768561329254337945
14178342 30 18410849992771963842
14223421 5 18259982639392078963
14739800 52 17702929371362783992
14787075 74 18126564750171642376
14790565 3 18189629396242614108
15209289 33 18338233885687676336
15209294 21 18272370875567564576
15309172 13 18260826063657848612
15375462 189 18189623747816527602
15536298 74 18343306955049779700
16945 1 18260259754860692966
1813 80 17458636604748197973
19591789 44 18335133194594817090
200 152 18267854146668106551
20028762 73 18052255395255238622
20600515 1 14779261973560465575
20691752 17 17967819331722752334
20739085 24 18260554377344330152
21041028 32 17902230010061755498
21421861 104 18116431432515242920
21427221 339 18198637531488216353
22445834 79 18409451384217302769
2255824 54 18187372077110369700
2334 1 18262225617411555526
23557571 272 17203051892871886632
23566358 27 18263371308665030022
23598288 3 17989197140907870063
23598291 2 18200864098079263902
25147074 1 18271792498313083951
2748010 2 18045484332051519452
34934 24 18337386050490428669
458136 41 18187375320058435362
474 4 18335140942061632928
5104073 3 18413387622923130906
633830 44 18412268367578595172
7097593 13 18337957787978345897
7832392 63 18341334387923612169

> <PUBCHEM_SHAPE_MULTIPOLES>
422.28
8.32
2.86
1.36
1.2
0.95
-0.07
-1.72
-2.9
1.17
-0.66
-0.94
0.07
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.926

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9918
  -OEChem-09031415193D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.6002   -1.6017    0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.3774   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.8491   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    1.0582   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.3899    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.9356    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -1.2909   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.9430   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.5239    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.5090    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.9664    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -1.7464   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    1.5618   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.8744    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    3.2894    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.2038   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    2.9102   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -1.7707   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    3.7734   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -2.5479    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.3519   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -0.9382   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.0340    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    0.3876    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.0957    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -2.9644   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -2.0033    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -2.0959   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    0.9214   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.5524    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    3.9876    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.8978   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.2857   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -2.1281   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    4.8240   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -1.5853   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -2.2491    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -2.5616    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -3.5612    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  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 25  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  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  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 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
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9918

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.9
10 -0.18
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 -0.06
20 0.27
21 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.36
4 0.03
5 0.03
6 0.03
7 -0.29
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 3 5 12 14 16 18 rings
6 4 6 13 15 17 19 rings
7 2 3 4 5 6 9 10 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>
000026BE00000001

> <PUBCHEM_MMFF94_ENERGY>
68.7374

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14614936524694211418
121448 382 17692235353435226988
12714826 92 18341051792208513190
12788726 201 18187934945412407362
13681431 1 18117292555903707109
14790565 3 17690277535533098881
15420108 30 17551217897662849184
15885798 251 18409172112501305955
1601671 61 18122624130573176008
16945 1 17981314591687493488
17357779 13 18269257033089088109
1813 80 18337118946469028659
18186145 218 17406824091259595140
19765921 60 17118313304861094812
20600515 1 17895184558293774303
20645476 183 17760080723043638420
20739085 24 18196930195856608168
21330990 113 18054525611929847809
21452121 99 17974550412869139040
22182313 1 17916285187986240618
23419403 2 17916851470022017489
23557571 272 18409727327466163862
23559900 14 17553471493786389518
2748010 2 17984667170086531784
3380486 145 17844216666691681348
3759504 43 17762619490907555156
5283268 108 18410011074306422953
57527585 103 16478000643884018222
576247 118 18410288142235211597
59554788 281 17258463692735385832
6442390 28 17618514177230804425
7364860 26 17978235181629688453
81228 2 18263372399369990587
9709674 26 17556562267883645398
9841814 1 17896594184273083931
9981440 41 17411297003366838826

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
6.92
4.21
1.49
4.72
3.38
-0.18
-9.63
-1.43
3.34
0.47
-0.41
0.42
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.82

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
9801
  -OEChem-09031415193D

 52 54  0     1  0  0  0  0  0999 V2000
   -1.3358    1.5159   -1.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.4651   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.4245   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.2420   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.3461   -1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -1.0061   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.7077    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    1.5555   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.3304   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.6129    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.5854   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.4250    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.7053   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.2019   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.6060    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.9838    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.9302   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.6469    2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -3.0502   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    1.4236    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -3.6625   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    1.1460    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4769    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.1127    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -1.1176    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.7037    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.2408   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.4668   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.2439   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.9564   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3228   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    2.4634   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    1.4359   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.5917   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    2.0186   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    3.3450   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    2.3893   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.0379   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.0346    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.2621   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.4156   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -0.8958   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    1.9410    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.4078   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.4301    3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -3.6195   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    1.8084   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -4.7094   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.3174    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -2.4354    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3925    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -1.7960    3.5635 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 32  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 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  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
  9 37  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  2  0  0  0  0
 13 40  1  0  0  0  0
 14 20  2  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 24  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 21  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 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>
9801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.9
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 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
32 0.36
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
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15
6 -0.14
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 10 15 16 23 24 25 rings
6 6 11 13 17 19 21 rings
6 7 12 14 18 20 22 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>
0000264900000008

> <PUBCHEM_MMFF94_ENERGY>
67.9072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17968654909284649181
11578080 2 18270688545947762273
11582403 64 17176251163853894581
12160290 23 17769077279549093238
12363563 72 17024048106136433801
12422481 6 18408317779429677858
12553582 1 16951151507448827769
13034934 17 18408886230650383230
13583140 156 16951385737611397988
13726171 33 17026321771244028149
13994607 96 16915092078222222064
14020679 6 17257652214373390928
14114207 22 14060052653663087577
1813 80 12613031631137730048
19734167 9 18055941984522538379
20600515 1 17312825952947707013
20603629 256 18059295336020353711
21202864 24 18268992175309170838
21315764 371 17702680980894024451
21756936 100 17060060388816143192
22182313 1 18335986372225076902
23419403 2 18194695769460220902
23559900 14 17605281661890091190
25222932 49 16376108223022924883
392239 28 17416132908908991691
469060 322 18268135638819405279
484985 159 16227980727790716538
5080951 261 12037375751737858548
563151 74 18059019376361906313
56638632 33 16305965548675729506
57527293 21 17968105230278453184
57527585 103 17053827372961647106
59554788 248 18334574685041436116
59755656 520 17560527304191893022
633830 44 17203330043960849600
9862522 239 18338788026494596022
9981440 41 18123159382324911277

> <PUBCHEM_SHAPE_MULTIPOLES>
509.51
9.25
3.2
2.98
2.3
3.78
-0.69
-4.4
-5.59
0.99
2.04
-2.15
-1.08
3.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.905

> <PUBCHEM_SHAPE_VOLUME>
281.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6857
  -OEChem-09031415193D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4437    1.1336    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.5094    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.3377    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -2.3048    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -3.1918   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8766    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    1.3167    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -4.6442    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.7380   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.0188    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    0.7845    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.6791   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.1043    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    2.2476   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    3.0739   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -5.5089   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.5729   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    3.9852   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.2256    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -1.4695   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -2.6755    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.3828    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -3.1449   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.8047   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -5.0489    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -4.6928    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -0.3757    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.1128   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.5155    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.2838    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.6947   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    1.9480    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.4230   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -5.5062   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -5.1492   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -6.5433   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    4.2838   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    5.0169   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.5943   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -0.5250    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.0550    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -2.1549   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -1.1549   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -2.0777   -0.4077 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  6  1  0  0  0  0
  2 11  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  5  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  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  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 15  2  0  0  0  0
 10 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 17  1  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 34  1  0  0  0  0
 16 35  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 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>
6857

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.39
12 0.27
13 0.28
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.62
20 0.27
27 0.15
3 -0.81
32 0.15
33 0.15
37 0.15
38 0.15
4 0.14
6 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 3 cation
6 2 6 7 9 10 11 rings
6 7 9 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
00001AC900000001

> <PUBCHEM_MMFF94_ENERGY>
49.062

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338496583958965432
10411042 1 18049162468924654114
11056379 131 18337966670450794574
12107183 9 17908441478267068091
12173636 292 18191303771688167332
12293681 25 17693342918469093933
12553582 1 17831315156434517522
12788726 201 18261382377692165147
13004483 165 18196083580440732194
13540713 4 17105389671755292929
138480 1 16680909939832551938
14508225 48 18123459738214946415
14844126 61 18334857238218442402
15042514 8 18335711571738222707
16087824 20 18408885145152486483
17539 30 18339072808553842047
19141452 34 18270693076700520243
20028762 73 18343310280193321131
20645477 70 16750422791902837539
20775438 99 17550062242781704477
21065198 57 18409449159952043584
21133410 171 17472078208146556730
21478907 32 18194119844336855835
22849339 104 18267888128380917510
23366157 5 17034167684445589961
23402539 116 18412258437545790717
23559900 14 18268710516382310240
23598288 3 18115608043770417110
23728640 28 18335985280991939088
257057 1 18050006893896321369
3071541 12 17112129638739920713
3298306 158 17908146477889111790
458136 41 17835524812885047913
532947 4 17619913851048072526
559249 180 18043810875902943466
7364860 26 17328860998609377321
77188 2 17905888437345013535
9709674 26 18341335505284853446
9981440 41 18120090576678562705

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
8.4
6.87
0.83
20.54
8.19
0.04
0.31
0.54
-11.01
2.41
-0.23
0.44
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.494

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6769
  -OEChem-09031415193D

 90 95  0     1  0  0  0  0  0999 V2000
   -0.6749    2.7757   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.2006   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.1860   -0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    3.7160    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.7048   -2.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457    0.7596    0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869   -0.5535   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -1.0537    2.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795   -0.9492    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5692   -0.0127    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519    1.3626    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -2.1862    0.2245 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6123    0.1347    1.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.5726   -0.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7844   -0.6488   -1.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5635    0.2668    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    1.8308   -1.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.0387    0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6206   -1.9053   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.8499   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.6531   -0.7267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5223    0.4041   -1.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8175   -0.9449    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -3.4164    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -1.9851    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -3.3154    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.0200   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -1.5104    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -0.1786    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.8992   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097   -2.0792    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.3635   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.6104    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -1.3002    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015    0.0237    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    4.2904   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.5194   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -0.7175    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.4650   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -0.6088   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.8612    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3146    2.1078    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572   -0.8067    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620   -1.7839   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469   -1.0968    2.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3583    0.2542    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2879    1.1254    2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6010    0.6623    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    0.7304   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -0.4650   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.1835    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    1.1045    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    2.0687   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -1.2656    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -2.7630   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.7804   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.1454   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.6883   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.5949    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.5932   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -4.2679   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -3.6572    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -4.1157    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -3.4586   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    1.0326    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    2.4344   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    2.5239    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    3.9667   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770   -3.1102   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642    1.6321    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3271   -1.7407   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    5.2301   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    4.1617    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    4.3124   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -0.7700    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -0.3067   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.7061    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343    2.1591    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193    2.5430    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3155   -2.4860   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9643   -1.5760   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116   -2.2252   -3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.2519    3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.1444    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.9476    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4796    1.8174    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6926    1.6323    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1776    1.5092    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4260   -0.0447    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2001    0.1373    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 27  1  0  0  0  0
  3 36  1  0  0  0  0
  4 27  2  0  0  0  0
  5 32  2  0  0  0  0
  6 35  1  0  0  0  0
  6 42  1  0  0  0  0
  7 40  1  0  0  0  0
  7 44  1  0  0  0  0
  8 41  1  0  0  0  0
  8 45  1  0  0  0  0
  9 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 46  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 29  1  0  0  0  0
 13 65  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
 15 19  1  0  0  0  0
 15 20  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
 16 52  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 53  1  0  0  0  0
 18 23  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  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
 22 60  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  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 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  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
 31 34  2  0  0  0  0
 31 69  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 33 70  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 75  1  0  0  0  0
 39 40  2  0  0  0  0
 39 76  1  0  0  0  0
 40 43  1  0  0  0  0
 41 43  2  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 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
 47 48  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
 48 88  1  0  0  0  0
 48 89  1  0  0  0  0
 48 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6769

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.56
10 -0.43
11 -0.57
12 -0.81
13 0.03
17 0.06
18 0.45
19 0.27
2 -0.43
21 0.28
22 0.28
23 -0.33
24 0.27
25 -0.18
26 0.18
27 0.66
29 -0.15
3 -0.43
30 0.28
31 -0.15
32 0.63
33 -0.15
34 -0.15
35 0.08
36 0.28
37 0.09
38 -0.15
39 -0.15
4 -0.57
40 0.08
41 0.08
42 0.28
43 0.08
44 0.28
45 0.28
46 0.87
47 0.28
5 -0.57
6 -0.36
65 0.27
69 0.15
7 -0.36
70 0.15
71 0.15
75 0.15
76 0.15
8 -0.36
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 12 cation
1 13 cation
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 13 23 25 28 29 rings
6 12 14 15 16 18 19 rings
6 12 18 23 24 25 26 rings
6 14 15 17 20 21 22 rings
6 28 29 31 33 34 35 rings
6 37 38 39 40 41 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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>
00001A7100000001

> <PUBCHEM_MMFF94_ENERGY>
160.6084

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 16950285096417440769
10190108 129 18411695474902340894
11456790 92 18335996307423539785
12089408 11 17632852032179361854
12144603 126 17918276433234562939
12664476 115 16805326596356726275
13811026 1 18259977172088440196
15289351 153 10591773073822447318
15776043 110 18335424526679364355
15840311 113 17703782670259766712
16992787 43 18411411852895818788
17852330 31 18337115674321141123
19315958 150 17561089064118205239
19611394 137 18187086166044586618
20105231 36 18342734101635848366
20501277 279 18339634630123004400
22149856 69 18342173328960962936
24771293 8 18060134336850006783
25269216 80 15357696371237908925
2747138 104 18260829289980108682
3178227 256 18335700568501378590
3552219 110 17988923354392306344
4149490 64 16443359713869264421
4461854 278 18343865524206229302
5028188 123 16845001434025845494
6523845 18 10663815260979143699
6691757 9 16630521869717792375
9962374 69 18337938099595411335

> <PUBCHEM_SHAPE_MULTIPOLES>
913.29
36.18
3.48
2.24
25.2
2.75
-0.14
-2.36
-22.02
-6.37
0.36
7.21
-0.41
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1976.908

> <PUBCHEM_SHAPE_VOLUME>
493.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6634
  -OEChem-09031415193D

 27 28  0     0  0  0  0  0  0999 V2000
    4.2522    2.3349    0.4532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -2.2090    0.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.1578   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.4704    1.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -2.0058   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    3.1465    0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.9510    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    0.0705    0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.6364    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.3553   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.3391    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.8763    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.9010   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    1.5954    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.8965   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.1377   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    1.1770   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.1039   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.1796   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.0967   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    0.1434    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    1.1084   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    2.3474    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    0.1524   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    2.0172   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    3.3515   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    3.8545    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  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 15  2  0  0  0  0
  8 18  2  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 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6634

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.51
16 -0.15
17 -0.15
18 0.49
19 0.42
2 1.45
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.65
4 -0.65
5 -0.76
6 -0.9
7 -0.31
8 -0.31
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000019EA00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9292

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.286

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411128117590287596
11640471 11 18186516618235109296
12173636 292 18410857646757425037
13764800 53 18268445683375242986
13965767 371 17969779679208715380
15276787 5 15357976728869027012
15775835 57 18336548231003687700
16945 1 18341898532136489263
17980427 23 17693624079792190691
18186145 218 18057052315309640765
18522851 12 9222940538707631524
18981168 100 18195838269230773574
192875 21 18267562711103164540
19765921 60 18341326687432184281
20361792 2 10015286997658252937
20510252 161 18196376042101911690
20671657 1 18336829663289324742
21524375 3 18335145232828881119
23419403 2 16840214297220731779
23557571 272 18056205918957962390
23558518 356 18334018306240706179
23559900 14 18130788933113859202
2748010 2 18193020160857250703
305870 269 18190741925382695419
474 4 18264770948280711297
49207404 50 17974039204951359065
526903 126 18272370875678451081
7364860 26 17764025762153136383
7832392 63 17116920219460264369
81228 2 18050032139677514971
84936 182 18198619926090559905
9981440 41 18342448292424719002

> <PUBCHEM_SHAPE_MULTIPOLES>
344.49
6.11
3.29
1.25
4.34
0.36
0
-5.21
0.06
-2.11
-0.42
0.16
0.13
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.865

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
6234
  -OEChem-09031415193D

 13 13  0     1  0  0  0  0  0999 V2000
   -1.7919    0.0017    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.4506   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.0954   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.4060   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.7225    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9581   -1.1481   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.7289    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.8084    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.4043   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.9939    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.9924   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -2.4049   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -1.0862    0.1768 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  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  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  6  1  0  0  0  0
  5  7  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
6234

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.32
11 0.37
12 0.36
13 0.36
2 -0.57
3 -0.39
4 -0.99
5 0.33
6 0.28
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000185A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9503

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17763749784513012078
20096714 4 18338234976361365249
21040471 1 18049721020641016969
29004967 10 18194407697039054483
5943 1 17413626915233368890

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
1.78
1.61
0.6
0.16
0.19
0.02
-0.11
-0.07
-0.43
-0.1
-0.01
0.05
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.766

> <PUBCHEM_SHAPE_VOLUME>
74.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5959
  -OEChem-09031415193D

 32 32  0     1  0  0  0  0  0999 V2000
   -5.6487    1.8392    0.5707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   -0.7375   -0.7207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.9864    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.7009   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.8392   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -0.5362   -0.0210 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4962    1.2406   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -0.2485    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.3025   -0.4580 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2614   -0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3259   -0.1677    1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271   -0.0428    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.4926   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.9644    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.9908   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.3097   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.8493    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1061   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.1858   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    0.2009    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.6296   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.0347    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.4876   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.5032   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.7328    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.7751    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.7242   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    0.9159    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.5844    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    1.9267   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.4334   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -0.2982    1.2783 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 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  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
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5959

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.3
11 0.42
12 -0.14
13 0.28
14 -0.15
15 -0.15
16 0.57
17 -0.15
18 -0.15
19 0.13
2 -0.29
20 0.64
25 0.37
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
4 -0.68
5 -0.57
6 -0.52
7 -0.52
8 -0.73
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
6 12 14 15 17 18 19 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>
0000174700000001

> <PUBCHEM_MMFF94_ENERGY>
45.9179

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13262679210196156219
11796584 16 16917348139017875086
12236239 1 18411982451120306048
12670543 26 17418098671994364061
12730499 353 17022907830704916066
12788726 201 17774727450254175216
12815109 37 14979956969197278180
12916748 109 15936412212635425061
13533116 47 17632016343486984118
14115302 16 18201719595666660562
14251752 14 17775287110257346245
14341114 176 17313107406570575177
14911166 2 17918274268090815419
15048467 5 17967253095961139453
15099037 51 18342740723382667502
15183329 4 18410295787540749220
16752209 62 17917147204221462176
17834072 33 18113613512840848503
18186145 218 17917414450446397961
187816 3 17704073997184468451
20374829 77 16056878026626267100
20645476 183 18410289246147873311
20645477 70 18114177476575694954
20681677 155 18341328976570845970
20871999 31 18269832167569828863
22079108 93 16081089307140422392
221357 26 17968088720566878277
22224240 67 14851607696043850185
22854114 59 15213297513235351633
23402539 116 17847059969538807553
23402655 69 18333452062526682640
23536379 177 18411419492424001720
23559900 14 17774998042611783136
26918003 58 11600004366613509789
29717793 49 18201446844369940964
3004659 81 18343022143343013590
347723 3 18201720634763955208
3545911 37 17676489449245265001
3759504 43 18408041840238816643
439807 62 10951178149303153189
542803 24 18411699876837760825
58051976 100 18336542836841314031
59682541 35 15285937887402553617
59755656 215 16773801350918665197
59755656 520 18342453751560494655
633830 44 17417513783849180737
69474 34 13118004422083536943
8272917 22 18188492358873221011

> <PUBCHEM_SHAPE_MULTIPOLES>
376.02
13.82
1.6
1.21
2.41
0.48
0.1
-3.24
-2.94
0.96
-0.13
0
-0.14
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.646

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5770
  -OEChem-09031415193D

 84 89  0     1  0  0  0  0  0999 V2000
   -1.5548    2.9755   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.4039   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    3.2462   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    3.6875    0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -0.2662   -2.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.5421    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5980   -0.1021   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176   -1.1014    2.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6153   -0.7853    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -2.1828    0.0356 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7974   -0.0243    0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.6751   -0.6418 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7838   -0.4496   -1.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7371    0.2063    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    1.9741   -0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4838   -1.1362    0.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6021   -1.7463   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.6591   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    1.7912   -0.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4803    0.6331   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9567   -1.0529    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -3.4462    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063   -2.0592    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -3.3311   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    3.0677    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -1.6127   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.3340    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    3.0530    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.1673   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.0456   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    0.4152    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   -1.4275   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393   -0.1562    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    4.2648    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.2420   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.5851    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -0.0809   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4276   -0.2628   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266   -0.7669    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441    1.8371    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -0.6057    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430   -1.2571   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -1.2468    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910    0.3608    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.8563   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -0.1515   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    0.9746    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    0.0927    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    2.3244   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.4731    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.5895   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -2.5367   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.0634    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -1.4221   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    1.6185    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.9381   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -3.7996    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -4.2282   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -4.1904   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -3.3588   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.8384    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    2.6708   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    2.5695    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    4.1143    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -3.1574   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    1.3967    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -1.8569   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.2374    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    4.0194    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    4.3069   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.7167    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    0.1906   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    2.5189    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    1.7857    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    2.2480    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523   -1.6394   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3604   -2.0362   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770   -0.9697   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -2.0722    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.3047    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -1.5091    4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1259    0.0571    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139    1.1321    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199    0.7614    2.7439 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 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 38  1  0  0  0  0
  7 42  1  0  0  0  0
  8 39  1  0  0  0  0
  8 43  1  0  0  0  0
  9 41  1  0  0  0  0
  9 44  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 61  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 45  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  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
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  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 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 65  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  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
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5770

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.81
11 0.03
15 0.06
16 0.45
17 0.27
19 0.28
2 -0.43
20 0.28
21 -0.33
22 0.27
23 -0.18
24 0.18
25 0.66
27 -0.15
28 0.28
29 -0.15
3 -0.43
30 0.63
31 -0.15
32 -0.15
33 0.08
34 0.28
35 0.09
36 -0.15
37 -0.15
38 0.08
39 0.08
4 -0.57
40 0.28
41 0.08
42 0.28
43 0.28
44 0.28
5 -0.57
6 -0.36
61 0.27
65 0.15
66 0.15
67 0.15
7 -0.36
71 0.15
72 0.15
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 11 cation
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 11 21 23 26 27 rings
6 10 12 13 14 16 17 rings
6 10 16 21 22 23 24 rings
6 12 13 15 18 19 20 rings
6 26 27 29 31 32 33 rings
6 35 36 37 38 39 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
0000168A00000001

> <PUBCHEM_MMFF94_ENERGY>
159.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18342455924544459274
10391435 84 17821731645382832427
10653451 467 18261394472899896706
10674148 151 15647054859674177341
12373685 5 14201114596791094224
12440605 4 17909830178078643911
12522641 126 18188773993017066100
12522641 24 17489016167760511888
12857493 111 18260269646224201605
13150687 139 9367345937940046848
13383668 251 18267286802646435303
13782708 43 17749962184855332411
13811026 1 18334292063350622405
14856354 85 16415471670935670455
150020 25 17821728321278325566
15131766 46 13540170772940427714
15347591 1 18120365455044266854
15392192 104 17060336327644080071
15444296 7 18335982056505442820
15721738 202 18342453734074508192
15840311 113 17489299828553445696
15927050 60 17908418405659646332
16992787 43 18341328972908829260
19611394 137 18261399957584079738
20105231 36 18201438052498767590
20501277 279 18341889723997257664
21049683 271 18260265248673108380
22149856 69 18271248218666667344
24771293 8 17989489606864107815
25269216 80 14779554513401279777
2747138 104 18334862706096606658
3178227 256 18409731781294372182
335507 130 18343297060072916476
3552219 110 17775006761290224128
394071 54 18273496771132018910
437795 51 18187080685170106484
44426699 60 17096096904582837948
4461854 278 18130792264970148086
5028188 123 16630237113100522526
6691757 9 16343701059104383935
9962374 69 18340193185707781407

> <PUBCHEM_SHAPE_MULTIPOLES>
842.71
29.84
3.64
1.85
9.71
3.12
-0.82
-8.79
-6
-5.54
-0.07
5.27
-0.65
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1833.057

> <PUBCHEM_SHAPE_VOLUME>
455.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5568
  -OEChem-09031415193D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.6947    3.1524    0.1221 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.7724   -0.3395 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.2439    1.0932 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.1244   -1.0361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.1578    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -4.5701   -0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.1406    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.2057    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    1.0179    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.4252    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.6111    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.3925    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    1.7411   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.5386    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.6066    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.3841   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    3.2396   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    1.9999   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.7367   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -0.3442   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -5.8870    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.1054   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.9607   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.8323   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.0744    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.4511    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.8744   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -2.2642   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.9326    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -3.5651    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5042    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6496    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    4.3036   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    3.0172   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    3.4146   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160   -1.1626   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -6.2480    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -5.8721    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -6.6233   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -4.9053   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -3.7937   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -3.2920   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    1.1703   -0.8042 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 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  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 11  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 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 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  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
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5568

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.2
10 0.1
11 0.27
12 0.1
13 0.1
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.27
22 0.27
23 -0.15
24 1.16
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
43 0.15
5 -0.57
6 -0.81
7 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 cation
1 6 cation
6 1 5 9 10 12 13 rings
6 10 13 15 18 20 23 rings
6 9 12 14 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
000015C000000001

> <PUBCHEM_MMFF94_ENERGY>
74.7907

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473542448490975907
10693767 8 18201425936074005927
10940486 97 18045223992962982692
12553582 1 16751847758760983978
12788726 201 17613708640948604627
12839892 36 18194098756036350744
13140716 1 18412267268120429489
13690498 29 17615716337002442326
138480 1 17906170646555799663
14251757 5 18193295197946939036
14790565 3 18409455794991486625
15196674 1 18335982073137548737
15403338 16 16880173530428726706
15961568 22 17616808834965656138
16719943 64 18410011048721696406
16728300 4 17534592985809512778
19591789 44 18265332992269950075
19930381 70 18266179430965075150
20028762 73 18199466735481902335
20775438 99 16544640356354136855
21267235 1 18336834177727402537
21478907 32 17473262557856349467
22033318 11 16679546034841582627
22849339 104 18121806047109851390
23366157 5 17900828145500157443
23402539 116 18412256263849552077
23559900 14 17979344262043842274
23566358 2 18047462327927451261
266924 87 18194403294708437340
283562 15 18343023268123597361
3084891 72 18410853278385301257
3084891 8 18263924341232990301
3298306 158 18410014303821454575
3380486 145 17471308712882639305
34934 24 18261950877455566880
352729 6 18336275633914119801
4017518 198 18201434767139079174
4280585 95 17328291455633542195
43471831 8 18338515218682494505
532947 4 18340210665634059382
57307002 85 17460057226086274547
59755656 215 18337954489828818541
6138700 20 18265897960884809286
7164475 11 17400077968398908556
9709674 26 18050850214783007545

> <PUBCHEM_SHAPE_MULTIPOLES>
465.97
7.72
6.61
0.87
2.75
11.06
0
-3.91
-1.46
-5.72
-0.6
-0.27
0.35
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.652

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5566
  -OEChem-09031415193D

 52 55  0     0  0  0  0  0  0999 V2000
   -0.9115   -2.6737   -1.4913 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    1.2890   -0.2607 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    1.4078    1.6792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897    2.7257    0.0705 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.3371   -0.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    1.7702   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.4324    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    2.4955    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.9237   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    1.6350   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.1841    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    0.6130   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.9354    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.8131    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.4707    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.4566    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -1.5359    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -1.4391   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -2.6255   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.4714    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.6142    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    0.4403   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.4628   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -3.7207   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -0.5259   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.7074    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -3.7602    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    1.4426    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    2.7622    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    3.3762   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    1.7018   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.0183   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.4922   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.7862   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    3.0876    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.4049    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.2666   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    0.3544   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.8635    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.1656   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    1.0993    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7643    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.2063   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294    0.6447    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    2.3514    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.2376    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.8699    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -2.2144   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -4.5574   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5701   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -2.7374    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -4.6121    0.7533 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 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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 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 14  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 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 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5566

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.2
10 0.27
11 0.27
12 0.27
14 0.37
15 0.27
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.34
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 1.16
3 -0.34
4 -0.34
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
6 -0.81
7 -0.57
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 cation
1 6 cation
1 7 cation
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 5 6 8 9 11 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>
1

> <PUBCHEM_CONFORMER_ID>
000015BE00000003

> <PUBCHEM_MMFF94_ENERGY>
78.7644

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17387156323097483460
11578080 2 16444450309445985095
12035759 4 18272377425281654578
12156800 1 16341981448118581934
12422481 6 17897137184024287472
12644460 14 18335991861367315115
12788726 201 17560526092521006097
14251751 93 18267304429092432967
144659 178 17048238125898634832
14713325 29 18043536225059703435
14790565 3 18412542115349866904
14840074 17 17967805072921868532
15664445 248 17983868778426461950
17913733 40 18337692874448263963
1813 80 17975410218225279955
20511986 3 18131340921662076828
21298829 104 18410569609598011768
22393880 68 18201713002886709973
23558518 356 17833269001413236716
25147074 1 18272358764498248607
3411729 13 18260833652749139617
38695281 34 18411702088566764990
404807 14 16336990528975848750
4098825 35 11455886941746046187
5265222 85 18191318263556833156
5283173 99 18057604459320874944
5385378 56 18337117773874339905
57091435 65 18337391526330832823
7226269 152 18130513023777039176
79837 15 18116998990362495747

> <PUBCHEM_SHAPE_MULTIPOLES>
543.31
11.74
4.19
1.43
0.27
3.37
-0.01
-11.31
0.79
1.94
-0.55
0.09
0.47
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.608

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5452
  -OEChem-09031415193D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.7686   -1.2561   -0.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -4.0273    0.6462 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.5755    0.3773 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0269    0.1574   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.9435   -0.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1376    0.9323   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2965    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.0983   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.6114    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    0.5967    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.7512   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    3.6270    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.2111   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.0140   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.9542    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    0.4913   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.8815    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    2.4178   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.3091    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.3451    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -3.2269    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    3.2615    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.9422    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    2.7247    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -3.8394   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    2.7343   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    1.4938   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.4349   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.0343    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.5212    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.7234   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.7649   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    1.0883    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    2.1400    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -0.1491    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.1080   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.0016   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.5429   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    4.3382    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    4.2029    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    3.2362    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.3727   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    2.9165   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.8867    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.9428    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    4.3376    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -4.9900    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    3.3758    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -2.7884   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.3268   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -4.3168   -1.0160 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 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  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
  5 26  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 11  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 10  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 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  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  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 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>
5452

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.2
11 0.37
12 0.27
13 0.1
14 0.1
15 0.1
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 0.23
3 -0.81
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 25 hydrophobe
1 3 cation
1 4 cation
6 1 4 13 14 15 16 rings
6 13 15 17 19 21 23 rings
6 14 16 18 20 22 24 rings
6 3 5 6 8 9 10 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>
0000154C00000001

> <PUBCHEM_MMFF94_ENERGY>
77.8809

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196920271058060848
1100329 8 18050006584590390075
11049842 53 18189637049958011060
11370993 70 18411414033663103752
11513181 2 18272929380246282983
12173636 292 18266174113832174325
12422481 6 17899951886741731818
12553582 1 17112141192164861406
12788726 201 17683815684484488618
12925494 130 18122626051083505881
13140716 1 18048321334012947027
138480 1 17616813232404589555
14081887 123 17763458813495595920
14178342 30 18119519093094725952
14466204 15 18412257316601524624
14790565 3 17904494999567129958
14844126 61 17687731058217944256
14866123 147 18408882945111567834
14955137 171 17547877160942651603
15042514 8 18119251911742614363
15230672 131 18334580102113677126
15927050 60 18411703149276280174
16110190 28 18117534316167360138
19591789 44 18120378661599015183
20028762 73 17550399866035686863
20510252 161 18197220462889946905
20642791 178 17828503374468330388
20642791 35 17979077076713742110
23558518 356 18262801907327364582
23559900 14 18341901826735426516
25147074 1 17985537855095778805
3084891 72 18121777498335945455
3091708 16 9266996775979704787
3298306 158 18411983516193035348
338550 245 18261682475968421510
350125 39 18264497187349802045
352729 6 18118129297121710951
469060 322 18192454037582433345
5265222 85 18264222447293567452
5309563 4 16753250735339186384
532947 4 18194396693327385359
58807428 26 18408611353118056977
59755656 215 18409449155060899693
6443956 14 17977950077474301388
653340 110 18195520622340169978
79837 15 18335425698704549075
9709674 26 18270684306566867980
9981440 41 18335419050453916585

> <PUBCHEM_SHAPE_MULTIPOLES>
512.23
8.39
6.1
1.02
0.18
4.28
-0.06
-6.07
0.53
-1.54
1.42
-0.89
-0.17
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.011

> <PUBCHEM_SHAPE_VOLUME>
293.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5440
  -OEChem-09031415193D

 56 59  0     0  0  0  0  0  0999 V2000
   -2.4841   -0.1625   -2.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.8763    0.7776 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.6217    0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -1.6872   -0.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.0926    0.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -2.8071   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.4070    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.5309    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -2.9024   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -0.5019   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.3823    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.2624    2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -1.7782   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.1072    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.1100    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    1.2072   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.2296   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    2.2616    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.0223    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.4020   -2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.4482   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -2.2353   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    3.5175   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -3.0168    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -3.1253   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    4.2509    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    3.8046    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -2.7862   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -3.7132    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.4777    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.2255   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.4189   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.4648    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -3.7727   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -3.0774    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.5225    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.4033   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.5264    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    0.5732    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.1696    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.5450    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.8890   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -1.8773   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -2.6386   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.2661    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.9689    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.4760   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -2.3350   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    4.4283   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -3.6949    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517   -3.8951   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    3.4298    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    5.0617    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9295   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    4.6073   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    3.5195    0.4557 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 21  1  0  0  0  0
  2 26  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  9  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  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 11  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  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 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  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
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
5440

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
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 -0.33
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.23
3 -0.81
4 -0.81
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 27 hydrophobe
1 3 cation
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 3 4 6 7 9 10 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>
0000154000000001

> <PUBCHEM_MMFF94_ENERGY>
82.0745

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18334017215608773511
11101153 10 18261690254760700468
11477941 20 18335151882071051134
11488393 25 18047739679186535491
11607047 141 18050308139568598875
12788726 201 18119237381741547475
1361 2 17908141328275687920
13761468 95 17105105997585333828
14251757 5 18194116322157198471
14659021 117 17834937704109299498
14713325 29 18196660596628319358
14955137 171 18262822721593638371
15463212 79 17402596460143967512
15475509 8 18338502077095659455
15849732 13 18337124371819605355
15876981 60 18263940860378311852
16991981 162 18050573941454212936
16994733 274 14129328560824866879
1813 80 18128836277092274343
19930381 70 18267303321175467392
20101258 96 18341058440675092392
20775438 99 17834627809038787589
20905425 154 17391310299829611537
21344244 246 17835238226686043678
21599406 157 17770249088952519326
22182313 1 17389641297514135075
22393880 68 18194125110531581526
22907989 373 18193265304674254967
23557571 272 18194373668213362378
24893989 43 16466059119183436717
38695281 34 17546716514628792075
4017518 198 17259348190254578620
469060 322 17846199051850065383
497634 4 17988657250549679210
5309563 4 18341050813040086430
532947 4 18049156971302549017
6287921 2 17981599674004079995
6669772 16 17621322768067302924
70251023 43 18410011065363391666
84936 31 17834105730162699275

> <PUBCHEM_SHAPE_MULTIPOLES>
548.4
9
6.46
1.84
9.27
7.77
-0.23
-13.18
-2.96
1.98
0.59
-1.09
0.31
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.636

> <PUBCHEM_SHAPE_VOLUME>
316.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5405
  -OEChem-09031415193D

 76 79  0     1  0  0  0  0  0999 V2000
    2.6482    0.0636   -1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -3.3124   -1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.3519    0.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.6131    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -2.0794    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -0.0714    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.2308   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.9118    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.9702    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -3.1868    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.3252   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.7417   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -2.9024    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -3.2052   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.9308   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.1985    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -0.2232    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    2.6546   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -2.9599   -0.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4794   -1.4345   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    3.5680    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.7267    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    4.0242   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.5280   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -1.3323   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    4.4809    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    2.5291    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    1.1156   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505   -1.2357    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.4985   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    0.0861    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.8232   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    3.5962   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.9614    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2756    2.7255   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.5975    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.5307    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -2.1744   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.0121   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.9358    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -2.9698    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -3.9327    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.5413    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.9287    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.0497    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -4.2487    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -3.5486    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.8754    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    0.6542   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.6235   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -4.2549   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.0315   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.5203    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.2280    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.3318   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -3.6340   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -1.9071   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    3.9240    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -0.6506    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    4.7352   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -1.7254   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    5.5473    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -2.0275    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.7067   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -3.0431   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.2853    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    1.5835   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    4.6077   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    3.5928   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.4252   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    4.0089    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    2.3589    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    2.8509    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955    2.1170    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3524    2.4423   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5949    3.7700   -0.4127 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 19  1  0  0  0  0
  2 65  1  0  0  0  0
  3  8  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
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 13  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 15  2  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
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 20  1  0  0  0  0
 15 52  1  0  0  0  0
 16 21  1  0  0  0  0
 16 53  1  0  0  0  0
 17 22  2  0  0  0  0
 17 54  1  0  0  0  0
 18 23  2  0  0  0  0
 18 55  1  0  0  0  0
 19 24  1  0  0  0  0
 19 56  1  0  0  0  0
 20 25  2  0  0  0  0
 20 57  1  0  0  0  0
 21 26  2  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  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 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  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
M  END
> <PUBCHEM_COMPOUND_CID>
5405

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
10 0.27
11 -0.14
12 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.42
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.14
28 -0.14
29 -0.15
3 -0.81
30 -0.15
31 -0.15
32 -0.15
49 0.4
52 0.15
53 0.15
54 0.15
55 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.4
66 0.15
67 0.15
7 0.57
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
4 27 33 34 35 hydrophobe
6 11 15 17 20 22 25 rings
6 12 16 18 21 23 26 rings
6 24 28 29 30 31 32 rings
6 3 4 5 6 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
0000151D00000001

> <PUBCHEM_MMFF94_ENERGY>
106.9818

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18335692841539364970
10815517 723 18186801357376604492
10864689 126 18265891350603359701
11456790 92 18113897144255308426
11578080 2 17897451816686600220
13835254 42 17757843603170357851
14251764 38 18265330797061847624
14279260 333 18271244907210530086
14295345 954 17846503578358909596
15183329 4 17749384893157289838
15320291 9 18266457805498390973
15406563 228 18409455773506087920
15419009 47 18339923718979536774
15968369 26 17841964944600079913
15975801 100 17241599533860671076
16112460 7 18261679267285362724
16708801 149 18117547634207102305
16992727 255 18335710386395937684
21223535 225 18412256212378113767
23559900 14 18339359794590889266
249057 3 18341613676989023957
25223398 141 16271059649227792743
2747138 104 17896611772681437947
2838139 119 18410009970484666027
4144715 1 18337394962568693058
508180 173 18410019810359574290
6086070 43 18409448103063269018
613672 6 12031504432337933295
6431902 208 9799400127676155089

> <PUBCHEM_SHAPE_MULTIPOLES>
703.56
19.55
5.72
1.53
6.88
3.6
0.05
6.01
3.53
2.83
-0.62
-0.37
-0.26
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1495.646

> <PUBCHEM_SHAPE_VOLUME>
390.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5344
  -OEChem-09031415193D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3220    1.1320   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    1.1014    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    1.7216   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    1.9723    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.2540   -0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.9303    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.2182    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.4418   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.0680   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.0190   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3437    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.0677   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.2642    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -2.4220   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.4840   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.2873    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -0.6615    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.8738    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -1.2064   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.1898   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.5427    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -2.4961   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.0126    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.8802   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -0.7730   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.4218    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505   -1.7603    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.1383    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938   -1.1562   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.4913   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.3486    1.4036 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  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
 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
 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>
5344

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.18
11 0.11
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.1
18 0.18
19 0.42
2 -0.02
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.65
30 0.4
31 0.4
4 -0.65
5 -0.7
6 -0.41
7 -0.9
8 -0.01
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 2 6 9 10 11 rings
6 8 12 13 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>
000014E000000004

> <PUBCHEM_MMFF94_ENERGY>
30.3629

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18407758131614737788
11578080 2 18042665329961952468
12236239 1 18040720251226553212
12251169 10 16272205297473414900
12346177 29 18272078427307920503
12507557 5 13901901237148497339
12553582 1 17749378282721865482
12633257 1 16773790424585264682
12670546 177 14201402711196296491
13675066 3 17632858628900487909
13862211 1 18270399512271845551
14252887 29 17203337684654662014
14341114 176 17917712418007789824
14386348 63 17918278640636690934
14576447 43 17023181592352996346
15188451 53 17774430703023008935
15885798 251 18342177769292898329
17804303 29 18413389852032281753
1798214 20 17530679909608993842
1813 80 18041005020385171220
18186145 218 13695585542359841324
18915474 69 17895196640421958302
19141452 34 17989205979929628519
193927 3 18334590043712591267
19784866 140 16370721509025284312
200 152 16805603634194324172
20279233 1 17346885563137455647
20281475 54 18336825389574903542
204376 136 13470687057363827013
20645477 70 15213289799500488482
21033648 29 16415189032091375107
21267235 1 18335709342360305379
212847 35 9655580690979626286
221357 26 14129052621264265655
22646028 1 18333731333821297023
22646028 28 18260546740317490882
22854114 59 15697999626159219228
23402539 116 17240761740565154916
23402655 69 13551188875186179250
235170 7 13840255966527998674
23559900 14 18060431200689166468
26918003 58 17346878953061545778
351380 180 16056880221576121187
351380 3 18040433282955341050
42 15 18202567284698149339
4325135 7 18335702776225650348
465052 167 18041009478830606635
4990 188 13190335764541212576
5104073 3 18129388266589564291
5385378 56 18053674582004685465
559249 180 18261951856528274899
5924683 9 16987988527124153399
602551 16 18342738516265628798
9981440 41 17181658905758532241

> <PUBCHEM_SHAPE_MULTIPOLES>
341.73
11.45
1.66
1.17
1.33
0.12
-0.12
5.3
2.17
0.95
-0.21
-1.03
-0.19
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.706

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5340
  -OEChem-09031415193D

 25 26  0     0  0  0  0  0  0999 V2000
    0.4732   -2.0125    0.1703 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.2704   -1.5949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -3.2030   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -2.1497    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -1.2522   -0.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    1.9540   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.5233    0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.8476    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.9086   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.1440    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    1.0135   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    0.0220   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.0746    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    0.0946   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.4271   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    1.8499    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -1.6673   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.2010    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.4794   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.0349   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.8395    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    1.9115   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    2.6743    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    3.4393   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    2.3576    1.8250 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  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 14  2  0  0  0  0
  7 16  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 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5340

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.52
15 -0.11
16 0.08
17 0.15
18 0.15
19 0.42
2 -0.08
20 0.15
21 0.15
22 0.4
23 0.4
24 0.15
25 0.15
3 -0.65
4 -0.65
5 -0.7
6 -0.9
7 -0.57
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000014DC00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8804

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17897149437386667032
12400797 245 8070024433038277528
13134695 92 17536570946850451302
13533116 47 9798538175422923461
13764800 53 18048045356483261170
14817 1 8068380723299898330
15276787 5 15358235152956856420
15775835 57 18411703187941288332
16945 1 18197232351037603827
17134986 127 18410859845311188541
18186145 218 18130517391473532933
18981168 100 18118707605957115556
19765921 60 18341323478922744153
20510252 161 17832427875065421658
20559304 39 18054505799166641955
20645476 183 18262242251846149788
20671657 1 18338518538644650590
21524375 3 18334576875485201894
21947302 44 17968663692270527441
22802520 49 17699879463720287772
23419403 2 16819186961941724170
23557571 272 17478056411541843004
25 1 18338815432754524396
2748010 2 18338535121555727778
305870 269 18335975411362807962
3060560 45 18198622125166420375
353137 74 18198332043328215267
474 4 18260547822929077829
5262128 65 16773252771910459216
526903 126 18057320797936739969
549884 4 18130802117803764284
7364860 26 18198056971863094703
81228 2 17617393108882263914
9981440 41 17983565597116800400

> <PUBCHEM_SHAPE_MULTIPOLES>
310.29
5.19
2.88
1.33
1.03
1.43
0
-4.63
-0.95
-0.27
0.11
-0.36
0
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.804

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5337
  -OEChem-09031415193D

 32 34  0     0  0  0  0  0  0999 V2000
    1.5284   -2.0214   -0.5670 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -1.9042   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -2.8644   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.2427    0.5424 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.8904   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -0.4325    1.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    3.4143    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.3728   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -0.2611    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.6858   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.0914   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.1403    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.4538    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819    2.1249    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    1.0140    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    1.9609   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    0.5187   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    0.9737    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -1.2282    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.3511   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    1.5794   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -1.1129    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.5837   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    1.1292    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.8184   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.3485   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.1617    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.6697    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.8170   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    2.2257   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    4.2202    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    3.5343    1.1179 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 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7 14  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 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5337

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.85
10 -0.15
11 0.31
12 0.31
13 0.06
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.65
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 -0.65
30 0.15
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>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 11 12 17 18 20 21 rings
6 5 6 11 12 13 19 rings
6 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
000014D900000001

> <PUBCHEM_MMFF94_ENERGY>
71.0831

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17760979294431129646
11221954 11 18334016128697120116
11640471 11 17703789232099226820
11725454 13 17606086590553813063
12077114 3 17967529107691827432
12633257 1 17385994105184756864
12788726 201 17622421154377003534
12892183 10 17459747223635953704
13134695 92 18196094331181756886
13726171 33 15504364512990054460
14115302 16 16701164280030616215
14250199 8 18199470974097132301
14251764 30 11747487260158887104
14957384 54 18264197188174187704
15295992 7 18042412343834657267
15664445 248 13901894614266781379
1813 80 17198278676963278166
18186145 218 18190468164573456307
18219364 16 18339369676603599560
18981168 100 18267326328961662275
19049666 15 17896884253014928535
192875 21 17846775196232877520
19930381 70 18340205301684162889
21033648 29 16733524053786428445
21475661 188 18042395842655228237
21713013 43 12031521998353675976
21731228 192 18262798609103685082
23175994 123 18048049471083666382
23557571 272 17604729861998687955
27216 239 18044938115074743273
474 4 18413102857700751377
49207404 50 18115323253432369227
7097593 13 16877932888981948936
81228 2 17315380226075955675
90316 7 15213018246030080895
9981440 41 18196359532300166152

> <PUBCHEM_SHAPE_MULTIPOLES>
404.36
7.89
2.93
1.58
2.84
0.34
-0.04
5.63
-0.52
-3.2
0.14
0.96
-0.35
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.229

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5335
  -OEChem-09031415193D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.2991   -2.1848    0.3841 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -3.5281    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.9417    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    0.0561   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.5721   -0.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.0758    0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    1.2731   -0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.1978   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.1560    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.2227   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.0408   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.5475   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.0190    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.2021   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -0.7360   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.8304    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.3675   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    2.2552    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.4529   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    2.5448   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    3.4323    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    3.5772   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.1407   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -3.1077   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -2.4644   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    0.3299    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -1.4688    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -1.0400   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    1.7550    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.6274   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.1692    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    2.6635   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    4.2356    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    4.4944   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    2.1366    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    1.0018   -0.7634 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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  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
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  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
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5335

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 -0.02
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.42
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 0.59
5 -0.7
6 -0.71
7 -0.9
8 -0.01
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
000014D700000001

> <PUBCHEM_MMFF94_ENERGY>
61.1249

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18046631096730248056
10708813 3 17984433936135238297
10967382 1 18410858750315814142
11370993 70 17908974749209866409
11646440 116 18339933610531884241
116883 192 18197224646362095222
12011746 2 18413395319631014980
12403259 226 18334575771984549079
12553582 1 18339662078309465788
12596599 1 17917445193489908991
12788726 201 18192158105603326866
13134695 92 18411135835872962780
13140716 1 18409173220312308947
13402501 40 18262234396651977381
14178342 30 17905036307148853936
14223421 5 17832711544506715443
14955137 171 18195836014742305907
15420108 30 17914313918182711562
17357779 13 18335975359638883372
17492 89 18197213865615121159
192875 21 18273210919720419725
20600515 1 18261121768241266486
20905425 154 17905045846207694031
22749437 52 18123745628381133289
23402539 116 18342731884535722934
23558518 356 17973159827239813643
23559900 14 18200869686032176096
3014063 31 18194117413263897565
345986 75 17535442865564622434
350125 39 17904777917584422890
3524813 1 18041836208347578629
474 4 18411984663392570827
5939293 188 18411415120295019904
6443956 14 18338801117644844837
7226269 152 18187921751736623442
7832392 63 18412260666053652935
81228 2 18047774606340568924
9709674 26 18123470737468020095
9981440 41 17620181478780975240

> <PUBCHEM_SHAPE_MULTIPOLES>
424.94
7.02
4.08
1.02
3.95
1.82
-0.13
-0.82
0.44
-1.66
-0.21
0.12
0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.572

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5332
  -OEChem-09031415193D

 31 32  0     0  0  0  0  0  0999 V2000
    1.3884    2.1448   -0.1330 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    2.7462   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    2.7075    1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6522   -1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.1158   -0.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.6923    0.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -3.6285    0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.2005    0.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.4497    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.1935   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.2616    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.2963   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -2.2594    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.5481   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.6161    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.1887   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.5323   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.9069    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.3559   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.0914   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    0.3381   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.2179    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -2.0387   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -2.1594    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -0.1044   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -4.0965   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -4.1448    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.1961    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -3.2160   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -1.7262   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -2.7328    0.6143 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 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  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 17  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 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  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  1  0  0  0  0
 16 25  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>
5332

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 -0.15
11 -0.15
12 0.51
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 0.39
18 0.47
19 0.28
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
3 -0.65
4 -0.36
5 -0.76
6 -0.62
7 -0.9
8 -0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 7 cation
1 7 donor
3 6 8 18 cation
6 6 8 12 16 17 18 rings
6 9 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
000014D400000001

> <PUBCHEM_MMFF94_ENERGY>
56.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 14275745142474583526
12553582 1 18265900155069778718
12596599 1 18200888278760795443
13533116 47 18269840968880971443
14178342 30 18341037528437136952
14251757 17 17827038954340829191
14787075 74 16763375000170351609
14863182 85 17975416029230992271
15375462 189 18265349325708862184
16752209 62 17398097258389534804
16945 1 18187937170305284036
17349148 13 17315374527071149618
18522851 12 18267037067219929814
18981168 100 10231466501343270013
20291156 8 18338803290665940998
20442098 301 18272091591118866727
20645477 70 18191011495243058823
21452121 199 18116137897249363066
21634736 98 18411140255305042190
21731516 1 18337108960437710047
22445834 79 18341904008283095097
2255824 54 18263369242643050180
23419403 2 13847224727307207784
23728640 28 17110988358254277154
238 59 18116721917763562762
7097593 13 18342185414471471521
7364860 26 18343016739693516632
74978 22 18339920411944421885
81228 2 17545021724797596576
90525 40 16820807418705343136

> <PUBCHEM_SHAPE_MULTIPOLES>
357.33
5.89
3.6
1.3
4.26
0.58
0.16
4.36
-0.52
-2.05
0.04
0
-0.17
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.834

> <PUBCHEM_SHAPE_VOLUME>
202.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5329
  -OEChem-09031415193D

 28 29  0     0  0  0  0  0  0999 V2000
    0.2645   -2.2031   -0.0845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.9657   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -3.2030    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.5245   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.7273    0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.2265   -0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    2.7532    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.7477   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.5114    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.1788   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.5383    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.5778   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.6514    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.3415   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.3608    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.3051    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    2.5476    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.9185    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.2149    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    0.0078   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.8250    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.0525   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.3461    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    2.7346    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    3.4021    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.4929   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    2.9260    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.4259   -0.7424 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  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
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.15
11 0.43
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.04
17 0.18
18 0.42
19 0.15
2 -0.02
20 0.15
21 0.15
22 0.15
23 0.15
27 0.4
28 0.4
3 -0.65
4 -0.65
5 -0.7
6 -0.41
7 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 2 6 11 15 16 rings
6 8 9 10 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>
000014D100000002

> <PUBCHEM_MMFF94_ENERGY>
31.8062

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18118127974308603176
11640471 11 18130775729582641989
12491281 212 18190459553174590472
13134695 92 17832137225806711695
13764800 53 18267600159107394441
14817 1 13229021964915856855
15775835 57 18337391646590131392
16945 1 18189325780234095434
18522851 12 8862664680394396769
18981168 100 18196960832032241467
20291156 8 8935003684916038689
20510252 161 18123474044418557010
20621476 13 18048026385777317109
20671657 1 18265903462278804271
21041028 32 17472984999641269177
21524375 3 18341894120920168019
21731228 192 18335142024398406568
21947302 44 18264777549703155827
23402539 116 17766559436075265534
23419403 2 13630503078490539155
305870 269 18410575059019947210
350125 39 18337686281341713099
474 4 18338510846685647825
49207404 50 18117583780952266929
5939293 188 17906453225412510201
6992083 37 17896587574260113532
7364860 26 18126288536492861455
81228 2 17692823995909490634

> <PUBCHEM_SHAPE_MULTIPOLES>
321.15
5.57
3.18
1.22
2.34
0.93
-0.14
-5.57
1
-0.9
0.02
-0.09
0.18
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.314

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5328
  -OEChem-09031415193D

 27 28  0     0  0  0  0  0  0999 V2000
    0.4282    2.2166    0.1150 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.3326   -1.4850 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.1892   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.5246    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    1.8559   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.3369    0.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.9402   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.8032    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.7024    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.4350   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.2402    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.7172    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.7748   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -1.4499    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.7033   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -1.2543   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.4518   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.0591   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    1.1508   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0502    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.9721   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -2.1746    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -3.1353   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -3.6245    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -2.1922   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1963   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -2.9193    0.6068 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  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 16  2  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 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
5328

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.45
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.52
16 0.2
17 0.18
18 0.42
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.65
4 -0.65
5 -0.7
6 -0.34
7 -0.9
8 -0.34
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
1 8 acceptor
5 2 6 8 15 16 rings
6 9 10 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>
000014D000000001

> <PUBCHEM_MMFF94_ENERGY>
30.0192

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.184

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410862027207458647
14115302 16 18119527626709238788
14817 1 16747268954003027344
15375462 189 18339098045686448497
16752209 62 17760071931124634381
16945 1 18262245533159050292
17349148 13 17749965362724884070
18522851 12 18268168516308875831
18981168 100 8790330026822072309
20291156 8 18412549786140722271
20361792 2 18343014471813459095
20645476 183 17393606882939854645
20645477 70 18120926463809821847
21452121 199 18334283254678445602
21634736 98 18044109968614059982
21731228 192 10087629416668196302
21731516 1 18342177756370722343
2255824 54 18121785194663891981
23402539 116 18410295779404638078
23419403 2 14715292473040271160
23530152 11 17472137757144279164
23557571 272 18198324179369638770
23728640 28 17545032706585633587
3060560 45 17612304560542487037
59682541 52 17979884376796238983
7364860 26 18198339765383956009
81228 2 17981030930103275280
90525 40 17180534672261433728
94968 8 18264209278190646911

> <PUBCHEM_SHAPE_MULTIPOLES>
325.89
5.76
3.24
1.28
3.42
0.78
-0.04
-5.5
1.03
-1.46
-0.1
0.09
0.17
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.304

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5323
  -OEChem-09031415193D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.2704   -2.2101   -0.5464 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -2.8688   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -2.9255    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    2.6207   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -0.7487    1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.7026   -1.5186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.2220    0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    2.9439    1.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.9498    0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.6973   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -0.0850   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.1004    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.7641   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    1.7211    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.1241   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    1.1088    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.5091   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.3341   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.3224    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    3.4258   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -2.0906    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.5271   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.5273   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.5582    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.5925   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.5644    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.8477   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    3.3883    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    3.3765    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    4.4144   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    3.0054   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    3.5524    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -2.7963    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -2.2508    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -2.2778    2.8745 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 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  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 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 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>
5323

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.01
11 -0.15
12 -0.15
13 0.51
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 0.39
19 0.7
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>
8
1 2 acceptor
1 3 acceptor
1 6 donor
1 8 cation
1 8 donor
3 7 9 19 cation
6 10 11 12 14 15 16 rings
6 7 9 13 17 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>
000014CB00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4386

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 14996861883502643409
11640471 11 18410298050740853980
12403259 327 17243043179827084513
12633257 1 17533517642068167025
12788726 201 18197777915464856663
13134695 92 17896035438849928492
13583140 156 17894354380160365241
13965767 371 17549818885238747305
14251751 93 18123210127759009852
14251757 17 17555217745377676084
14787075 74 16533422090238574070
15420108 30 17622989219599206463
15852999 172 17631729357434021759
17492 54 12821281392290726090
17980427 23 18129644323517429864
18981168 100 17985859053190600247
192875 21 18270100367066131541
20510252 161 17982181319929191151
20715895 44 18194389001954140309
21427221 339 18408600336484621272
21731516 1 8070024433069679109
22749437 52 18272650100155452673
23184049 59 18191014608545773954
23419403 2 17117129465802919470
23557571 272 17203323429589790647
23558518 356 18341616992967917047
23559900 14 17988926665126139630
23598291 2 18335982060220251574
474 4 18196382429103337817
5262128 65 14117523090700522176
6992083 37 18264473023463257970
7097593 13 18260541212953141450
7615 1 18336817705894293590

> <PUBCHEM_SHAPE_MULTIPOLES>
392.62
6.32
3.65
1.74
0.17
0.88
-0.37
3.24
-1.91
-0.54
0.3
-0.47
-0.36
-2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.973

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5318
  -OEChem-09031415193D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.4231   -0.1715    2.5837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -4.8512    0.0472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    0.3473   -0.3506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.2333   -0.8367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    1.7970   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    2.4180    0.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.0010   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8834    1.8074   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.4746   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.3509    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.0653    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -1.2009   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.3496    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    0.8877   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    2.6961    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.4254    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -2.5608   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.1732   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.2915   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.3771    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.6788   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    1.3764    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -0.6797   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    0.3480   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.4900    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    1.4391   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    2.8635   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.8174    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.6889    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.7487   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.0660   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.5254    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836   -2.9045    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -3.1312   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    0.8295   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    2.1850    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -1.4847   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    2.1838    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.4872   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  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
  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  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
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  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
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 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
M  END
> <PUBCHEM_COMPOUND_CID>
5318

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.37
11 0.18
12 -0.15
13 -0.14
14 -0.3
15 0.04
16 -0.15
17 -0.15
18 0.18
19 0.08
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.18
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 -0.46
5 0.05
6 -0.57
7 0.37
8 0.26
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 5 6 15 cation
5 5 6 14 15 19 rings
6 13 20 21 22 23 24 rings
6 9 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
000014C600000001

> <PUBCHEM_MMFF94_ENERGY>
52.8206

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18410855447323141598
11405975 8 18410566310862902320
11578080 2 17772182265683361673
12549972 3 17702367615309836072
12643181 29 18411702050824773550
12788726 201 18192132996966630027
13583140 156 17631165463157501128
14713325 29 18340483465325542823
14790565 3 18194962942032000177
14866123 147 18409445925346291219
15042514 8 18264772241487763127
15064986 266 18269837669638862342
15849732 13 17749109971930908181
15927050 60 18340201904091160511
17980427 23 17386010632888520268
19141452 34 18407759240143789204
20197701 30 18337668612410266037
20681677 155 18409163303707660376
21424621 283 18200599073107125329
22224240 67 18411140196003662049
23198884 109 18272650121635752344
23559900 14 18271800251156509616
23598288 3 18042422385272983623
23728640 28 18335422395769170363
3383291 50 18409728495502485883
4015057 19 17988345074888585520
4073 2 18411133680611568360
5104073 3 18337939195766736952
59755656 520 18411132507083397805
6669772 16 18268430140036818543

> <PUBCHEM_SHAPE_MULTIPOLES>
493.41
13.5
3.9
1.4
24.82
4.82
-0.64
-6.84
0.84
-7.13
0.13
-0.78
0.19
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.762

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5215
  -OEChem-09031415193D

 27 28  0     0  0  0  0  0  0999 V2000
    0.1398    2.1322   -0.1283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    3.2677    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    2.3289   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.4731    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -2.2199   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -0.8093    1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.0813   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    0.8542   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.8146    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -0.1274   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -1.1878   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.2065    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.1484   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.1704    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.0175    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.1541   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.2516   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.5638    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.1174   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.6038    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -0.2274    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.9077   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -2.2502    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -2.9327   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -2.8194    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -1.2408   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -3.2316   -0.4246 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 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  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 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  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
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5215

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.82
15 0.16
16 0.16
17 -0.15
18 0.15
19 0.15
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.4
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.76
5 -0.9
6 -0.62
7 -0.62
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 cation
1 5 donor
1 6 acceptor
6 6 7 14 15 16 17 rings
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>
2

> <PUBCHEM_CONFORMER_ID>
0000145F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5226

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409728417955444138
12553582 1 18410577257996113323
13533116 47 18121792887905699315
14817 1 12095200046888480772
15276787 5 15554168060517588594
15375462 189 18335150781794700443
16752209 62 17904469715211033921
16945 1 18053933224117800125
18186145 218 10953733361841406827
18522851 12 18337687312144199226
18981168 100 9294428633183036312
20291156 8 18411705378495870019
20361792 2 18336257981398073039
20442098 301 17988638635855430591
20559304 39 18056200404378092889
20645476 183 17324931356872985988
20645477 70 18048588511497359519
21731516 1 18337106774378549218
22445834 79 18200594842605756691
2255824 54 18048037668544828269
23402539 116 18260550000888700094
23728640 28 17327720817535440402
2748010 2 18268408218312190525
49207404 50 10447086251079017575
598444 67 17337323969409227495
7364860 26 18054228996977406993
81228 2 18122323706158726329
90525 40 17687188586600030722
94968 8 18335140942030237659

> <PUBCHEM_SHAPE_MULTIPOLES>
322.04
5.32
2.97
1.26
0.64
1.39
0.08
-4.56
-0.13
0.2
0.02
-0.2
0.03
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.516

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5154
  -OEChem-09031415193D

 39 44  0     0  0  0  0  0  0999 V2000
   -4.4631    1.8357   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -0.0135    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.8104   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.4145    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.3017   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3506    0.0834   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -1.0577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.8787   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.0377   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.4388   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -1.3440    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    1.5059   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    0.6328   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.3199    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -2.4600    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.0682   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -1.9429   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4179   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -1.5271    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    0.8486   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -0.4152    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    2.6036    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.7196   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.4177    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.0017   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    2.5218   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -3.2383    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -3.4658    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    2.1186   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -2.9806   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -2.5206    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    2.7150    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.7316   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    3.4461    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -2.5515   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    1.8256   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.8267    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.2482    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.2439   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  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 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  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
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 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
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
12 0.21
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.49
23 -0.15
24 0.56
25 0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
35 0.15
4 -0.36
5 -0.21
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 13 18 24 rings
5 3 4 20 21 25 rings
6 5 6 7 8 10 12 rings
6 6 7 9 11 14 15 rings
6 8 10 13 17 18 23 rings
6 9 11 16 19 20 21 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>
0000142200000001

> <PUBCHEM_MMFF94_ENERGY>
113.4665

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.128

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186524323279864105
10411042 1 17618223244747209527
10906281 52 18336284382530262978
10967382 1 18410855425779206790
1100329 8 18339643472284429128
11112241 14 16556193886656709624
11578080 2 16807554090375535631
12011746 2 18412826888850924340
12107183 9 17690561883794432083
12236239 1 18408322185374767150
12403259 415 18130221674585489008
12516196 113 18131067143003061865
12788726 201 17417252014019024481
12838862 33 18339060649374956321
13140716 1 18266746955617810049
13402501 40 18410012143304873448
13785724 45 17905603299316244026
14528608 73 18413388747977643518
14787075 74 18409447007276545018
14790565 3 18410296951413978956
15196674 1 18410575089032152582
15927050 60 17622724645435174972
1601671 61 18411698789857555088
1813 80 17022906730945375005
18608769 82 18336269050515641467
18681886 176 18341888649158012136
19591789 44 18267020737727565254
200 152 18131631183999229155
20511986 3 18336532872152852551
20642791 178 18115601472581724669
21033648 29 18059000804548558098
21236236 1 18411699924246048239
21267235 1 18410582794145550279
21279426 13 18339362946363330118
21304253 335 18335145279888814645
21421861 104 17896874357452828050
21792934 111 18266444439058291824
23402539 116 18342452673096058414
23559900 14 18342450486905308121
23622692 118 17986382511711350703
3004659 81 18334577928411377508
335352 9 18410573993762498172
34797466 226 17346324833603076516
34934 24 18410852140514431679
350125 39 18410009919282135796
3545911 37 18411420604815146143
3680242 22 18262515888602517322
4073 2 18041003985604417226
4214541 1 18410855464845258661
474229 33 18411136952612062134
5104073 3 18408604742699210947
5486654 2 18411704305101919916
59755656 215 18339367375102736574
59755656 520 17312820489643980514
6138700 20 18410013213311068242
9709674 26 18411424981471898967

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
13.3
2.51
0.6
1.09
0.19
0
-3.54
0.01
-0.16
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.307

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4993
  -OEChem-09031415193D

 30 31  0     0  0  0  0  0  0999 V2000
    5.3314    0.1055    0.0311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.9466    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    1.4132   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    2.5708   -0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    0.2531    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.2127    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.9236    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.2366    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.1877    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    1.3636   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.0688   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.4194    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -3.0276   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2393    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.0940   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.3943    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.1376    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -2.1290    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.8320    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -0.2439   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.6208    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -3.2104   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.9990   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -2.5113   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.2938   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    0.5763    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.7167   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    3.3900   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.6038    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.1196   -0.1154 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 14  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  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
  8 13  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  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
 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>
4993

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.41
11 -0.15
12 -0.15
14 0.72
15 -0.15
16 -0.15
17 0.18
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.62
30 0.4
4 -0.9
5 -0.9
7 0.17
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 4 donor
1 5 donor
4 2 3 5 14 cation
6 2 3 6 7 10 14 rings
6 9 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>
17

> <PUBCHEM_CONFORMER_ID>
0000138100000001

> <PUBCHEM_MMFF94_ENERGY>
59.1645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409169904982639037
116883 192 17767961300927280303
12119455 92 17418091022847397190
12236239 1 17385443219752031560
124424 183 17917994984201598818
12500047 106 18341327864385332190
13140716 1 18264779938142829033
13538477 17 17749390420294195194
13581323 91 18333445435276132888
14115302 16 18410019861936084964
14614273 12 18116148875069941573
14993402 34 18113899368436196933
15042514 8 18335707207993973203
15207287 21 17918277549667668230
15279308 132 18343584048928045186
15309172 13 18409738348046251443
15375358 24 17917994997017902882
15669948 3 18262799687209243006
15775835 57 18409728443561704930
16945 1 18113336418698929993
18175812 5 17988359377250422204
18186145 218 18059580148128461913
200 152 15502373434871350824
20028762 73 18056486277956164335
20279233 1 17988932184280317046
20510252 161 18341613659593033056
20600515 1 18340496646057947876
20645476 183 17458345268653227899
20645477 56 18410854391230119792
20645477 70 16988572252060764598
21501502 16 18050851014078843763
23175994 123 17346324799617936736
23402539 116 18412819200822489541
23419403 2 16542359891495745829
23526113 38 17774730753511448918
23557571 272 18197505240965474896
23559900 14 18342461444125989526
2748010 2 18265342715944312231
350125 39 17760655767625153505
366044 4 18411699885322414699
4072396 5 18187912942637139689
43471831 8 18262235500152578203
465052 167 17751663154554240603
474 4 14188706672564840194
69090 78 18272366490237156582
7364860 26 17909827639620648479
77492 1 17385443228305003912
81228 2 18051958514066735227

> <PUBCHEM_SHAPE_MULTIPOLES>
331.8
7.41
2.13
1.02
3.59
1.19
-0.03
-1.31
-0.25
-1.51
0.35
0.68
0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.956

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4976
  -OEChem-09031415193D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6930   -1.5511    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.3919    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.2778   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.0911    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8081    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -0.9641    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.7450   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.5834   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.8715   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.8360    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.4700    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.0724   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0720   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    3.1108   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.0438   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    3.1927    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -1.9064    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    3.8302    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.6953    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.3869   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.5765    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.3330    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.1650   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.0764    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.0955    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -2.9197   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.7340   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3576    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.6586    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4615   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.2862   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    3.6338   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.8923   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    3.7468    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -2.4152    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -1.6919    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    4.8854    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -2.0379   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -2.2308   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -3.4488   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -2.1227   -0.2810 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
  1 36  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 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  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 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  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 18  2  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 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>
4976

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.9
10 -0.15
11 -0.15
12 -0.18
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 0.27
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.36
37 0.15
38 0.15
4 -0.14
5 -0.14
7 0.03
8 0.03
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 7 10 14 16 18 rings
6 5 8 11 15 17 19 rings
7 2 4 5 7 8 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>
0000137000000001

> <PUBCHEM_MMFF94_ENERGY>
57.1711

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14329511037296504662
11045515 52 18408886217976445246
11101153 10 18337686252515885460
12788726 201 17977372850585299626
13134695 92 18341334495466469813
15309172 13 17471563803896245009
16945 1 16015477256734508677
17093844 174 8069155828524113246
17980427 23 17417823803167946233
17980427 26 17697879520304127989
1813 80 18059590086925618694
20600515 1 18117021959837077478
21041028 32 18341622516121149801
21061003 4 18411418414582727027
21304303 282 17252832015948288740
21339142 36 18337948991785265758
23175994 123 18409731759461229315
23419403 2 18263629796659995364
23557571 272 18267307526127830950
23558518 356 17185862905551906235
23559900 14 17750232689799935359
23566358 27 18052253191925998679
2748010 2 17533196786678665815
283562 15 18263930938841022330
3729539 64 17974310990724885012
458136 41 17761502782272657689
4663303 62 18191581067787799039
576247 118 18409439276266743065
59554788 248 16960398670531064053
7364860 26 18194120952416780017
81228 2 18123481470490734930
84936 31 18054220200731085703
9981440 41 17194856966881601126

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
6.98
4.04
1.63
6.17
4.12
-0.23
-10.32
-0.48
3.22
0.59
-0.84
0.48
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.026

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4917
  -OEChem-09031415193D

 49 52  0     0  0  0  0  0  0999 V2000
   -1.4866   -4.8788    0.2745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    0.6694    0.2443 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.4644   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    0.3076    0.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.2163   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.7365    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.7416   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.3191   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.5851    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -0.8923   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.1220   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.0140   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.1605    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.9401   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    1.5494   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -0.8592    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.8770    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.2119   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    2.5985   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -2.0081    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    3.1994    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -3.3497    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    3.9102   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -3.2482    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    4.2117    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.6325   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.9031    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -1.6758   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    0.0565   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.5197   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.2261   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.5188    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.2131    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -1.7853    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -1.0513   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.7618    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.9536    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.8661   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    0.8367   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -0.0015    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -0.6765    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950    1.0754    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.3614   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.4526   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -1.9482    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    3.4553    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    4.6938   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -4.1215    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    5.2297    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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  9  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  9  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 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 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 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 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 21  2  0  0  0  0
 18 22  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  2  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
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4917

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
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 -0.2
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 -0.15
3 -0.81
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
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 cation
1 4 cation
1 5 cation
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings
6 2 5 14 15 16 17 rings
6 3 4 6 7 9 10 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>
0000133500000001

> <PUBCHEM_MMFF94_ENERGY>
77.2673

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18409740538674777465
10319926 262 18341045213004391810
10411042 1 18194970862506088719
10930396 42 18266433546989619840
1100329 8 18337684100363158509
11049842 53 17975161780384859334
11056379 131 18338250309732274558
11135609 187 18047181957264309517
11552529 35 18335411413822813062
12035758 1 18340787987412866097
12107183 9 17902786367678578514
12523318 42 18410575089237712202
12553582 1 18123211231623731199
12596602 18 17894906365447687392
12788726 201 18117296923906754126
12930653 34 18340770343017528246
13140716 1 18267605644614321449
13402501 40 18060134302242594840
13583140 156 17989202642840045366
138480 1 16391560235458601719
14081887 123 18411702084086837059
14178342 30 18335423439636192750
14565420 104 17552092697151124361
14844126 61 18335420205367738851
15042514 8 18409174337462728599
15230672 131 17975705987660747750
15326921 28 17901930960280368748
15927050 60 18051981320881140839
15950262 2 15336617539427403219
17780758 139 18334006220603064134
17844677 252 18410579505049817136
17980427 26 17475503985366044765
20600515 1 18127994068570514495
20642791 105 18187087265555844061
20642791 13 18200881678277101285
21033648 29 18121220866206141988
21650355 55 18338239374835189863
22122407 14 15985112924245810019
22956985 138 17399510616093582779
23522609 53 17750256742102031820
23557571 272 18272101478276189292
23559900 14 18125742105437420134
23845131 108 17905900175934427545
25147074 1 17750249131002953108
283562 15 18268989796420106293
3178227 256 18264229023236274067
3383291 50 18409450323767342475
3882209 13 17335598187258093662
4073 2 18411981331083576298
4409770 3 18261100873420420197
508706 21 18342732988553158496
5364581 5 18199175377811941128
6004065 56 18053376888894732119
653340 110 18410856542893151682
7288768 16 17629497301785808017
9981440 41 18119538639538142385

> <PUBCHEM_SHAPE_MULTIPOLES>
505.26
12.84
5.39
1.11
28.97
0.8
0.07
0.94
-4.49
-9.39
-1.09
1.22
0.05
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.681

> <PUBCHEM_SHAPE_VOLUME>
287.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4908
  -OEChem-09031415193D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5851   -2.8603   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.0521    0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    1.4442   -1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    2.1552    0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.1688    0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3965   -0.6686    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1505   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.9312    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.1773    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6856   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.9423    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4537   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.7633   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.6228   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.5173   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.8931   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    3.1442    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    3.2201    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -3.9466   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.8381   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.5244    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.0468    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.4805   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.9956   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8551    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.7785    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.3290    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.2859    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.3339    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.1403   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.3059   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -0.6545   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.8043   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    2.2100   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.8513   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    4.0283    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    4.1715    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -4.0945    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -3.8378   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -4.8539   -0.9663 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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  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  7  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 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
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 17 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
M  END
> <PUBCHEM_COMPOUND_CID>
4908

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.27
11 0.31
12 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.28
2 -0.87
25 0.4
3 -0.99
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
4 -0.62
5 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 11 13 16 17 18 rings
6 9 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0000132C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8801

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979909733275721095
10871710 139 18261120694198995748
10906281 52 18267026047420713521
11640471 11 18041569039922605396
12173636 292 18197202668571505101
12390115 104 17987247629430145161
12553582 1 18195794383482374307
12788726 201 18336537309107985363
13583140 156 16737206155272332769
14251757 5 18340488962287374911
14787075 74 17968101966551740539
14790565 3 18270404858957918881
15342168 16 17168443605252895788
15475509 35 11667779419023899949
15669948 3 18339630166433418283
15842332 3 18115290203754504874
16752209 62 18198319811319599443
16945 1 18198039453123913795
18785283 64 17475806351189886811
20510252 161 18129369428688651057
20642791 35 18267859661179352057
20645476 183 18264486200338168595
20871999 31 18343014514910942143
21421566 26 17986953144654181398
21618674 53 18335427815906992216
22620623 9 17846490465407075847
22907989 373 18339062844435242903
23419403 2 16229165069459876209
235170 7 17632031831286513140
23557571 272 18130515214209749420
23559900 14 17986106302264434638
23598288 3 18407755928423667891
23598291 2 18115857521631676058
23598294 1 18339067225407671955
238078 22 18268432510789758286
266924 1 18187915175836037098
2748010 2 17982986124186768555
2838139 119 16591379070700316317
3071541 12 17118317699018424147
352729 6 18052803759662350083
394222 165 17899695656944483617
458136 41 17768537084316315353
474 4 17748832882600985952
621550 5 17487344982393717954
633830 44 17749116561059527746
7615 1 18042102316100089610
81228 2 18056447713138091779

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.94
4.09
1.17
12.78
1.36
-0.21
-4.31
3.12
-4.29
0.46
1.22
0.34
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.818

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4822
  -OEChem-09031415193D

 40 43  0     0  0  0  0  0  0999 V2000
    2.4441    0.2132    1.5889 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -0.1858    0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.1350   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    1.0553   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.4678   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.7217   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -1.5021    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.0033   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -1.2254   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.3580   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.3229    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2156    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    1.5495    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -2.3803   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    2.4560   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -2.3596    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    2.8272    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -3.5108   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    3.7216   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -3.5021   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.9080    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    1.8666   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.3919   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.6523   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.3471   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    1.6613   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.2769   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -2.1930    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.9306    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838   -0.7377    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    0.6494    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -0.9738    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -2.4012   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.3636   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -2.3729    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.9951    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -4.3873   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    4.5540   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -4.3797    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    4.8912    0.1660 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  6  1  0  0  0  0
  2  7  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  8  2  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 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  9  1  0  0  0  0
  8 10  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 15  2  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 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  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
 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
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
4822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 0.03
11 0.27
12 0.1
13 0.1
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
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
5 0.14
6 0.27
7 0.27
8 -0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
6 1 8 9 10 12 13 rings
6 10 13 15 17 19 21 rings
6 2 3 4 5 6 7 rings
6 9 12 14 16 18 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>
000012D600000001

> <PUBCHEM_MMFF94_ENERGY>
91.5796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17116624446241779878
1100329 8 16248004290795578631
11578080 2 16661187170815029334
12553582 1 18339636729243913814
12633257 1 18042111206402720443
12716301 132 17112950991021096050
12788726 201 17399512329980849155
12954195 1 16389594983074015044
13140716 1 18195249042630466481
14022347 108 17829322489040083763
14223421 5 18262237841209921491
14363568 33 18411984654839559456
14790565 3 18337956809069557604
14866123 147 17761765570442833928
14955137 171 18411710897855711138
15309172 13 17904758126480663517
15420108 30 18201422723211380458
15906896 17 17190105349708116022
1601671 61 18411420618196037240
16945 1 18340754996814094540
17357779 13 17836061400012253693
18785283 64 18337399334681610259
19049666 15 17189241704763034542
19591789 44 18265612276797645388
20157964 124 18338513149579019591
20510252 161 17331672453941044702
20739085 24 18412266112499069280
21049683 271 18263101979744601950
21524375 3 17839184356748506877
21731228 192 17977949312627484705
22182313 1 17267764492309204462
2255824 54 18339368577097090471
23419403 2 17896855725831658148
23557571 272 17548976664038801310
23558518 356 17691967481020694230
23559900 14 18410011040168412323
2748010 2 17909235046166544240
3091708 16 9143379808602023540
31174 14 18408046204115012651
3380486 145 18123722332161898606
352729 6 17329975306410063630
3610482 184 16090675107601056492
3729539 64 18121250738288469236
4409770 3 17399235252955509183
458136 41 18193572270260605769
58807428 26 18123184868549985184
6442390 28 17762922243289010491
6786 2 16965826851720755361
7097593 13 18413390930142809331
7364860 26 18411141363374475253
81228 2 17617378385639174060
8809292 202 17332233200692456686

> <PUBCHEM_SHAPE_MULTIPOLES>
431.04
5.82
5.03
1.22
8.44
1.61
-0.22
-1.76
-2.84
-5.51
1.23
0.07
-0.02
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.539

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4748
  -OEChem-09031415193D

 53 56  0     0  0  0  0  0  0999 V2000
    2.2203   -4.8841   -0.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    0.7149   -0.3992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8792   -0.1118   -1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.4739    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.3041   -0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.2112    0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.7072    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.7002   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.8705    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.5355   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -0.3144    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.1352    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    0.1463   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.0114    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551    0.0222   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.9333    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.5496    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.8295   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.8993   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.2155    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    2.5817    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.9665   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.2268   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.3415   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    3.8985    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -3.2174   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    4.2219   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.1176    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.6238    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    0.8286   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.6195    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -1.0023    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7884    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.2904   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.4513   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.5396    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.2089    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.9762   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.7390    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -0.7224   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    1.0192   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.8985    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.8016    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000    0.9095    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -0.8674    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.3793    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.4223    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -1.8889   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    3.5000   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6675   -0.1716   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    4.6691    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -4.0810   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    5.2440   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 50  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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 12  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 15  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
 15 44  1  0  0  0  0
 15 45  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 23  2  0  0  0  0
 20 24  2  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  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
4748

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.27
11 0.27
13 0.27
14 0.37
15 0.28
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.2
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
3 -0.68
4 -0.81
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.4
51 0.15
52 0.15
53 0.15
6 -0.57
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 6 cation
6 16 18 20 22 24 26 rings
6 17 19 21 23 25 27 rings
6 2 6 16 17 18 19 rings
6 4 5 7 8 9 10 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>
0000128C00000001

> <PUBCHEM_MMFF94_ENERGY>
79.4894

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194682554368278886
10693767 8 18059024891411443630
11135609 127 18269265923476984713
11135609 149 18122883366404517614
11719270 70 18339357569797875264
12107183 9 17983306924111590329
12730499 353 18263652916447759800
13533116 47 18342736326001151873
1361 2 18411980256297487855
13773456 30 18338232803282091090
13911987 19 18191333575278241110
14117953 113 18411707595658714116
15183329 4 18411420592621522897
15483637 11 18123190374783188527
15484559 13 18340777017955732790
15950262 2 15215867214139265006
16989378 47 17487365714606927806
17844677 252 18411706452712473657
17899979 129 18337398256687887356
19311894 1 17761207713820024153
20157964 124 18410574015601486989
20642791 105 17694500743574677656
20645477 70 18408890641845585930
21033648 29 17386568106152490569
21304303 282 16979532346514545488
221357 26 18335419041378866589
22289505 5 18333731329753546808
23522609 53 17774463650065303097
23559900 14 18410011048404938995
25147074 1 17774174417986836921
255183 451 18128543660949344742
3004659 81 18131064909899753115
34797466 226 18333445457320603537
3882209 13 17395555213450728354
44317340 157 18341050830647204065
46194498 28 18334853913729067085
5309563 4 18196376918591907358
59682541 52 18411411800823344637
6025842 7 18412263960541157502
9658208 31 16950288442218109931

> <PUBCHEM_SHAPE_MULTIPOLES>
540.55
16.96
5.06
1.16
46.31
0.64
0.22
1.4
-6.67
-11.38
-1.13
1
0.12
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.15

> <PUBCHEM_SHAPE_VOLUME>
308.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4746
  -OEChem-09031415193D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.6167   -0.7223    1.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.2900    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -0.7758    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    1.2188    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.0027   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -0.4370   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -2.2757    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    1.5785   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    1.9589    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.4912   -0.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4349   -1.3494   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -2.7540    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    3.0755   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    3.3330    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.9221   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    3.9513   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.1913   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398   -0.7506   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.2370    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -0.9170    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4998    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.3241    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.5880    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -2.0714   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9750   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.4976   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.4524   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.8494    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.5295    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    1.5417   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.0533   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.1003    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    1.4358    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.5779   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.1811   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.8053   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -2.7341    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -3.8044    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    3.3936   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    3.2609   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    4.0002    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    3.2311    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.0995    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -2.5393   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455    4.0924    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    4.9477   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.9683   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.2805   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.2375    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.3011   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.3339   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    0.8515    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.4450    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.9857    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -0.4967    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 49  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 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  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 15  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
 13 40  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 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
 17 18  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 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  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
M  END
> <PUBCHEM_COMPOUND_CID>
4746

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.27
19 0.27
49 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 1 10 17 18 19 20 rings
6 3 6 7 11 12 15 rings
6 4 8 9 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>
0000128A00000001

> <PUBCHEM_MMFF94_ENERGY>
59.4543

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16962717476003284089
104564 63 18121783828795551127
11265709 11 18340209596487512702
11578080 2 18057304133527072064
11582403 64 15263948925730027608
121448 382 7852985240161989123
12553582 1 18411699842140944955
12643181 29 16540458316608032774
12707595 3 18408322181280721147
12788726 201 17902225611720072850
13009979 54 17846508040856473155
13134695 92 18409446990228466893
13140716 1 17906449179611664776
13149001 5 18191042276846686786
13533116 47 18265622155634318099
13681431 1 18340777017275009884
13911987 19 17824856496790234710
13955234 65 18194127541160330569
14181834 199 18200592617438300461
14347329 18 16228837119175027245
14347332 77 18053394202118866510
14468879 13 14421838407592374006
14955137 171 18056790704551672315
17357779 13 18268974424093454613
17980427 23 17346594175566051769
1813 80 18271535203633075830
18222031 100 18131063805739853735
18785283 64 18044381766380456808
19078846 21 18341620256984059283
20097449 115 18411136905103405048
20369508 70 18409725179613620803
20600515 1 17917716790253199110
20671657 1 18267871760133723871
20671657 53 18411979144122199035
21041028 32 18338245872946927705
21524375 3 17620465152859919009
21641784 216 18043550334501602692
22112679 90 18054536658459320824
22182313 1 18190717834959008053
2255824 54 18340769363617109479
22849341 161 18128277643548849899
23175994 123 18261398810679936263
23402539 116 18339083666468854974
23419403 2 17556821846568539688
23526113 38 17458637721629508123
23557571 272 18196933271697010454
23558518 356 17762330718702592590
23559900 14 17677055763007664887
23598288 3 17761483704123329050
23598291 2 18202567306415657055
283562 15 18118686517953120138
3091708 16 9357031423617775000
312423 11 17987525969428551067
314173 85 18270961233041693806
352729 6 17331106205363335598
4409770 3 17760077424403325021
474 4 18051122889656253681
5895379 119 16199056957952143921
6049 1 17894627097999413559
6442390 28 17183369728681265571
70251023 43 18269008492238750614
7164475 11 18047756997107030934
7364860 26 18270962482628899829
7471813 234 18202277013955652529
7495541 125 18115036298162447347
7615 1 17703512207368017627
81228 2 18050013190339385536
9981440 41 17478316995539261225

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
7.49
4.04
1.42
7.57
4.76
0.12
-7.07
0.45
-3.94
-0.21
0.19
0.16
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.117

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4735
  -OEChem-09031415193D

 49 50  0     0  0  0  0  0  0999 V2000
    3.6669    1.6417   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.6313   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993   -1.3605    1.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -2.5251   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -2.4390   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446   -1.2890    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.0239   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.6400   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.6515   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.0519   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.0158   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    0.8679   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.8631   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1033   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.0920    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    1.0535    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -0.1459   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927   -0.7038    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -0.6972    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.8891   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    0.3118    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    0.2675    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.9260   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -1.5225    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -1.5104    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1670   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0571   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    2.7267   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.4893    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.5455    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    2.7308   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.0329   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    1.2492   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.0592   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.1646   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -0.2599   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    1.8769    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.8090    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.3374   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.6322   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181    0.5165    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.4532    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -1.6922   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -1.9406    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.6835    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4197   -3.0806   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -2.7613   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -2.9056   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9196   -1.9558    1.2041 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
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  5 48  1  0  0  0  0
  6 25  2  0  0  0  0
  6 49  1  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 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 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 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4735

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.28
11 0.28
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.09
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.41
25 0.41
3 -0.85
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.85
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.4
46 0.4
47 0.4
48 0.4
49 0.4
5 -0.85
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
3 3 5 24 cation
3 4 6 25 cation
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 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>
0000127F00000001

> <PUBCHEM_MMFF94_ENERGY>
83.3476

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16128660768986387053
10299344 5 18411422821071375853
10533779 47 16056327129353678542
10625338 86 13398636022031123675
11386260 185 15213028176047386246
11409948 41 14924494232366666720
11456790 92 16917350333371318328
11578821 258 10303823064525506115
11607047 74 18115878559283930028
11638347 137 18202003226906968218
11991303 11 15502382274172406147
13627175 4 18187072953970940002
13668630 136 18040994046554085309
14251757 52 10231755583107787204
150020 25 13695873640033528637
15183329 4 17095242518605258920
15461852 350 13479135722909274921
15510794 2 18335696139546577949
155225 1 10592044656792973731
15690457 1 18261109673528698024
15706992 2 12607404433510801900
15716309 27 18343021116650547125
1754908 1 17489867154566922947
1754911 235 11241970373860080866
1768 4 10159704621111333239
1818759 1 18113341916315117235
18335252 114 12396302544038981422
2026 5 18187925045280720579
21130990 3 18341899529376420022
21150785 3 13912328967151362236
23576562 1 12974468707021841423
246663 6 18040718052287856064
24771293 8 11815892353588285449
3178227 256 16845573127968399288
33532 11 18408603660404179910
3383291 50 18408887364917999011
3711267 37 10591769822179230947
406291 66 18333731316551945484
5758199 1 11671785966327823189
5937810 71 11674866772466206295
59682541 35 18060413625925350312
636775 72 10807942557412124411
68570916 9 17131258203062993172
9953998 17 16415480472199229733
9962374 69 18334292111128084276

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
36.57
2.11
1.16
0.13
0.72
-0.16
27.45
-8.84
-0.09
0.14
0.07
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.659

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4621
  -OEChem-09031415193D

 75 76  0     0  0  0  0  0  0999 V2000
   -3.3646   -0.8803    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.5969    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -5.4271    1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.3710   -0.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -2.3297   -0.5837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -2.6333    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.3285   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.1689   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    2.0549    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.1507    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.5523   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    2.3180   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.1810   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    0.0952   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.5919   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -3.2193   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -0.6828   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -2.3065    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    2.8756    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.0285    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    0.5902   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.5189   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -3.6718    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    2.2878    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -0.0407   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    4.2203    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.1858    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -4.4438    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    3.0446    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    1.0471   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.9770    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    2.2737    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    4.3890    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.2042    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    2.7278    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.3624    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.1983    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -2.0732    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -0.0953    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   -0.0788   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367    1.2430    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.8434   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    3.0521   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.9127   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.2915   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -0.2345   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.9682   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.9825   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.0318   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    0.3178    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.9598   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -2.0299   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -4.1753    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -3.3986   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.4935   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.1406   -2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.5551   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.4110   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -4.4020   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -3.7056   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -4.3574   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.2533    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    1.2461    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -0.9371   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    4.6924    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.2528    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -4.9626    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -3.7772    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    2.5908    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    0.9928   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    6.0242   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    3.1741    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    4.9786    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    3.0511    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -5.8952    2.4035 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 28  1  0  0  0  0
  3 75  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  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 13  1  0  0  0  0
  8 14  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 20  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 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 28  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 29  1  0  0  0  0
 24 63  1  0  0  0  0
 25 30  1  0  0  0  0
 25 64  1  0  0  0  0
 26 31  2  0  0  0  0
 26 65  1  0  0  0  0
 27 32  2  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 33  2  0  0  0  0
 29 69  1  0  0  0  0
 30 34  2  0  0  0  0
 30 70  1  0  0  0  0
 31 33  1  0  0  0  0
 31 71  1  0  0  0  0
 32 34  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4621

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.14
15 0.33
16 0.33
17 0.57
18 0.57
19 -0.14
2 -0.57
20 -0.14
21 0.3
22 0.3
23 0.27
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.66
5 -0.66
6 -0.81
63 0.15
64 0.15
65 0.15
66 0.15
69 0.15
7 0.3
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.4
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 6 cation
3 7 11 12 hydrophobe
3 8 13 14 hydrophobe
6 19 24 26 29 31 33 rings
6 20 25 27 30 32 34 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>
0000120D00000003

> <PUBCHEM_MMFF94_ENERGY>
122.6954

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18056735703132258728
10675989 125 17905033764802761821
10871710 139 18198898120387515605
12107183 9 18189601762765845434
13402501 40 18343861139001784968
13561361 72 18341322397098148096
14092694 8 17273401778191312615
14394314 77 18342181008300373473
14765038 42 17916320358925477401
14840074 17 17917986179039237661
15001296 14 18049439249612581017
15320467 1 18412543215263109880
15776043 110 17825100420968519490
16067690 210 18262503905870537152
16112460 7 17915190017748124688
16992787 43 18340199675862918485
19611394 137 18117566343121814339
20764821 26 18194689382490612260
21033648 144 18200607929118686182
21033648 29 18115029593770856455
21344244 246 16973066174377129687
21795232 40 18188473765986586885
22956985 138 16530610630316917115
325973 47 18196929092419979520
437795 96 18269265923566324448
46194498 28 17487905510122715326
463206 1 18341613741419360520
50150288 127 16126992697808384032
550186 7 18272657874362464982
5776283 40 18053404114691979846
6036956 94 18408325466715120276
6371009 1 18051110524540146274
6608658 132 18200577194305790782
7288768 16 18260268508157360771
9981440 41 18117566115772760555

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
13.79
7.08
1.47
18.66
1.75
0.48
-7.36
0.63
-6.84
-2.58
-0.52
0.68
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1373.335

> <PUBCHEM_SHAPE_VOLUME>
383.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4583
  -OEChem-09031415193D

 46 49  0     1  0  0  0  0  0999 V2000
   -1.6951   -2.9042    0.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.7712   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -2.4092   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229   -1.2858    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.6585   -0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.3460    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    1.3819   -0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -0.1483   -0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -0.8102    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.2962   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.7213    0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3383   -0.5598   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.3039   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.5143   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -0.0590    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4392   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    2.7283   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.0212   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8647    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.1325   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -2.1007    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    3.1440    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -1.2713   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639    0.5268    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.0805   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -0.1651   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -1.8875    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.6429    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.2250   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.3179   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    3.4427   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -0.5000    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    0.9902    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722    1.5040   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957    0.3706   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    3.7140   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    2.5231   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    2.0425   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -3.1261    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    3.1737    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    4.1433    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.4530    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7604    1.5935    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    0.0649    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    0.4290   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993   -1.3780    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 46  1  0  0  0  0
  5 26  2  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 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  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 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  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
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 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
 23 25  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 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4583

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.37
11 0.37
12 0.1
13 0.1
14 0.08
15 0.27
16 0.27
17 0.28
18 0.09
19 0.19
2 -0.36
20 -0.05
21 -0.15
23 0.47
24 0.27
25 0.03
26 0.71
3 -0.57
38 0.15
39 0.15
4 -0.65
46 0.5
5 -0.57
6 -0.84
7 -0.57
8 -0.81
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 25 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 8 cation
3 4 5 26 anion
6 12 13 14 18 19 21 rings
6 2 7 11 13 14 17 rings
6 6 8 9 10 15 16 rings
6 7 13 18 20 23 25 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>
000011E700000001

> <PUBCHEM_MMFF94_ENERGY>
89.0159

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626042039870686
10688039 33 18040998397361374108
10906281 52 18341630208286056134
10967382 1 18410292514833899582
1100329 8 18339080500898265522
11421498 54 13334723614178794797
11578080 2 17129563898778542306
11646440 116 18343587347415332753
12011746 2 18411140233740073668
12035758 1 18336818775235766024
12166972 35 18131067186474877113
12236239 1 17775565347472144639
12516196 113 18272087201593815904
12553582 1 18411130351405310874
12760667 363 18340484466042028766
12788726 201 18335980862098469136
12838862 33 18338218441196464868
13140716 1 18267304429060459682
13402501 40 18260827077671252285
13862211 1 18410851053771583334
13899415 154 18342747329390794800
14170010 4 18412542128741352849
14178342 30 17690833888394901225
14347332 77 17983582905920016310
14464042 87 18131356271838295569
14790565 3 18410301276298593324
14849402 71 18341057423190668049
15081414 286 18341058436395968734
15099037 51 18409729581759582791
15196674 1 18337673147473665878
15475509 8 17844273781415028484
15527383 91 18412545418443779761
15927050 60 17765996482538688996
1601671 61 18411419513904008938
16087824 20 18337392626412926325
16945 1 18411417358083737868
17492 89 17976535019079671010
17980427 23 17417823841511623265
17980427 26 17557122206475116292
18681886 176 17988634238246743347
19141452 34 18272368706540534230
19591789 44 18266178335732278485
20510252 161 18268991986594392952
20642791 105 18118953695157736456
20642791 178 17898581031880946764
20832881 197 18341891896153625657
21029758 11 18342453733947763936
21033648 29 18041543815817429797
21033650 10 15911673235486047235
21236236 1 18339080372234278549
21267235 1 18336831884394084574
21279426 13 18191302668034098501
21285901 2 18341337678190172134
21641784 216 18115324280109674740
21792934 111 18338504267080626352
21792961 116 17968093071790514574
221357 26 18409440363584812525
23184049 59 18411986879405615879
2334 1 17762053646240757988
23352939 185 18273216378655716392
23402539 116 18343295972491616239
23557571 272 18201447918085404324
23559900 14 18270675502010758504
23569914 2 15578895187836089284
23569943 247 17629500595773068606
3004659 81 18113618959413345798
3178227 256 18335432265978414115
335352 9 18410575106385939638
345986 75 18130218238384773256
34934 24 18409726287920989486
350125 39 18409730634417518989
4340502 62 16443064984866435626
5104073 3 18265892634893105146
59755656 215 18338804416707203654
6328613 192 18339370772058162704

> <PUBCHEM_SHAPE_MULTIPOLES>
489.37
12.21
2.83
0.96
6.3
1.07
-0.1
-1.27
0.18
-1.72
-0.41
0.77
0.29
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.596

> <PUBCHEM_SHAPE_VOLUME>
265.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4543
  -OEChem-09031415193D

 41 43  0     0  0  0  0  0  0999 V2000
    4.5685   -1.6438   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9950   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3405   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.1934   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.8689   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.3940    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.8273    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.0201    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.3179    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.6570   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    3.2101   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.8896    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    1.5253    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.9888    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.7185    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    3.7023    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.9904   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.3345    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    2.8613    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -2.5684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8074   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8730   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.1008   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.4750   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.3753    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1782   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    3.8824   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.3813    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.8925    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.0267    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.0037    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -3.0032    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.9819   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -2.0540    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    4.7432    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.1550    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    3.2468    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.6695    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -3.5960   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -2.2835   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -2.5369   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  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 16  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 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  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
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4543

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.27
18 -0.15
19 -0.15
2 0.14
20 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.36
4 -0.14
5 -0.14
6 -0.06
7 0.03
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 7 10 12 15 18 rings
6 5 8 11 13 16 19 rings
7 2 3 4 5 6 7 8 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>
000011BF00000001

> <PUBCHEM_MMFF94_ENERGY>
63.6734

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18267591195490295665
11680986 33 18189330354827868315
12788726 201 17978783506966382810
12839892 36 17330265585679568715
13027679 85 18338233761033553973
13533116 47 18197220463475821195
14790565 3 17688869731100029652
16945 1 16956154452569152905
17980427 23 17131564846927340929
17980427 26 17485360406665694872
1813 80 17917446310339869502
20028762 73 16395229979633636175
20600515 1 18264794106428029486
21339142 36 18339360747588195470
22182313 1 18263340620759423949
22907989 373 18122919637814678694
23175994 123 18341896268519958055
23419403 2 18340753918999089652
23557571 272 18196940968135980470
23558518 356 17114935600745561115
23559900 14 18189048854049809423
23566358 27 18125154098471103287
238078 22 18263929851986962158
2748010 2 17969203707399314023
283562 15 18264778653774183706
3729539 64 18049465900459991236
458136 41 17834968842084164225
4663303 62 18267015240438412771
57262259 84 18268155249471279750
59554788 248 17469009595029196661
6442390 28 16972244842883624411
7364860 26 18194401319239161289
81228 2 17982453698307392376
84936 31 18058161924199632406

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
7.01
4.17
1.44
3.77
2.78
-0.12
-9.43
-1.48
3.44
0.44
-0.11
0.62
2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.036

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4539
  -OEChem-09031415193D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.1109   -2.6635   -0.3503 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -2.2970   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -1.1914   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.5750    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.0884   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.5568    0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.5161    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -0.7432    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.2032   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -0.7768    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    1.1010   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.3487   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    0.4821    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.7042    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.8505   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.6502   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.9057   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.8864    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.1540   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.2068    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.0124    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    3.5996   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.1493    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.1908    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.7711    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.5248   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.9684    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.4607   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702   -1.1676    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386    2.0975   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859    0.4742   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.4956   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895    1.7067    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -2.9289   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.9583    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.4434    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.0821    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.6116   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.1146   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    4.6367   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.3155   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  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 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  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 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  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4539

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.27
11 0.27
12 0.1
13 0.1
14 -0.15
15 0.09
16 0.19
17 -0.15
18 0.37
19 0.47
2 -0.57
20 -0.05
21 0.03
23 0.71
3 -0.65
32 0.36
33 0.15
34 0.15
37 0.15
4 -0.57
41 0.5
5 -0.84
6 -0.9
7 -0.57
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
000011BB00000001

> <PUBCHEM_MMFF94_ENERGY>
72.0128

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335133241776037424
10366900 7 17458341966303003155
10688039 33 18113618941490016204
10967382 1 18411981338771300942
1100329 8 18339924934397012304
11578080 2 16915081065773075106
11646440 116 18273218603211412033
12011746 2 18411982429576845892
12035758 1 18409724079911933552
12166972 35 18130506422522724425
12293681 4 18040443187007546681
12403259 415 18408597063814889885
12507557 5 18411421722123958289
12553582 1 18337941342675241410
12788726 201 18261673650159008992
12838862 33 18340466920905523864
13140716 1 18196371648139092248
13402501 40 18335135354757749341
13533116 47 17060342877685197534
13583140 156 18041002860423095627
13862211 1 18412539890731166538
14170010 4 18413387640145307801
14341114 176 18410018758066420361
14790565 3 18339367370301658952
15081414 286 18342464711910552780
15099037 51 18411699893748507213
15131766 46 14403459994242429530
15196674 1 18340767156146188162
1601671 61 18410573981083473576
17349148 13 17704077295824859683
18785283 64 18117565234545244332
19141452 34 18273212032022250958
19591789 44 18266177236210094719
200 152 17917707985875775065
20642791 178 18117845632133919244
21033648 29 18130490969077516769
21267235 1 18340778057105722142
21279426 13 18195528090871449444
21285901 2 18270687442035295828
21421861 104 17969491607715938250
21641784 216 18043267772714329420
21709351 56 18410567414616340797
221357 26 18410849924569893525
23227448 37 18340767152088844951
23366157 5 17826226586862432004
23402539 116 18272643545734399527
23558518 356 17902506326487688778
23559900 14 18343014540480409329
3004659 81 18187086118773494174
335352 9 18412544323205689366
34934 24 18411692188978442538
350125 39 18267026244361117299
3545911 37 18342459248443217898
4340502 62 17022624152320584642
5104073 3 18268425909504153058
59755656 215 18339365154784161502
7495541 125 18040723609796117721
7832392 63 18340761641281631566
9709674 26 18265616678854663899
9981440 41 17186152613954803736
9999458 23 18186802525454441797

> <PUBCHEM_SHAPE_MULTIPOLES>
433.5
11.36
2.84
0.8
4
1.67
-0.01
-0.79
-0.74
-0.97
0.52
0.25
0.12
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.79

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4477
  -OEChem-09031415193D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.2079    2.7969    0.6947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    2.8903   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.6467    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.9799   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.2380   -0.3545 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0191    0.8972    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.1977    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.1311   -0.0821 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1603    0.1414    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -0.4380   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.8288   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.2696    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0755   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -1.3587    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.0382   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.8759   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.1796    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.1657   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -0.9655    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.2691   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.3484    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.1055    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -2.0009   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    1.6074   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    2.0704    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -2.1308   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -1.6777    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    0.6407    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -2.7661    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  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 14  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  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
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4477

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.09
11 0.54
12 0.18
13 -0.15
14 0.08
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0000117D00000004

> <PUBCHEM_MMFF94_ENERGY>
69.4839

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334572451547704191
10366900 7 17603878754315409176
10595046 47 18410855477592932549
10670039 82 18340504283195557244
10906281 52 18201175294957130097
11578080 2 13480576103530146228
12107183 9 17617940236117852506
12166972 35 18113621192089763812
12236239 1 18409166614800320047
12403260 363 18338234865029877808
12788726 201 17846509114213409393
13167823 11 18411135809955666994
13533116 47 17241036622661695306
14341114 176 18409172077977829346
14528608 73 18411984697488526204
14787075 74 18410291441171041051
14790565 3 18342463629790050809
15196674 1 18411700959037741445
15342168 16 17896606274690451004
15442244 35 18194119604245558938
15927050 60 17409363322758381533
17492 89 18268429018981872818
17834072 33 18410291427869485695
17844677 252 18337397041105900420
18681886 176 18343579634519173562
19489759 90 15791446016066792101
200 152 18411133624096530951
20645477 70 18410293567190928262
20715895 44 17905885877708970837
21033648 29 16588292899899334413
21065198 48 18338518530344833970
21267235 1 18411989031184497550
21652331 79 18411982464079294636
21792934 111 18341601582767352793
23352939 185 18060423538230393777
23402539 116 18272363166528269783
23522609 53 17986416519025283513
23557571 272 17775012245283010764
23558518 356 17981337698484809225
23559900 14 18411132545764353778
239999 70 18342182137849852910
245318 6 17172100748452515060
26918003 58 18040999544291442427
3004659 81 18407759222958372176
34797466 226 15482670233936110505
350125 39 18410572873425146340
3545911 37 18407761434819128294
4073 2 17895481426517949739
4214541 1 18338234856054970536
4325135 7 18412825789365657485
4340502 62 17458063784970440962
474 4 17968382355154971316
474229 33 18342457045341396391
5104073 3 18339364063197206929
5283173 99 18115297866081850781
5374978 207 18411976949351524562
542803 24 18260266352046497471
59755656 215 18341620283023336990
67856867 119 18409442605446776112
7495541 125 17988918998255841603
8272917 22 18409450267747923702
9709674 26 18339086981977989514

> <PUBCHEM_SHAPE_MULTIPOLES>
402.47
13.28
2.57
0.72
6.82
0.98
-0.01
1.06
0.58
-2.16
-0.13
-0.2
0.09
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.339

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4472
  -OEChem-09031415193D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.9449    0.7227   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -0.5399    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.6620    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    1.3254    0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    0.9719    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -0.8637   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.5139    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.0610   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    1.5142   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.2452   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    0.2003   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -0.9072   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.1043    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -2.1280   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -1.1166    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.0274    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -2.2327    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -0.2841    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -0.7318    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.1158   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -1.0085    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -0.4200   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.5902    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.9891    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.5853   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.0122   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    1.6201   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    2.3472   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    2.0692    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    2.3241    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -0.8388   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775    0.9666    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    1.4856   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -2.9968   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -1.1985    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809   -3.1833    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.8656    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.2049   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -1.3642    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.3184   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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 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
 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 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 18  1  0  0  0  0
 17 36  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 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
396
406
394
16
410
63
268
164
411
54
47
329
330
414
134
13
378
62
353
389
237
257
297
143
133
431
19
266
188
294
393
340
417
175
432
126
65
18
195
144
386
99
203
235
14
91
261
176
405
153
293
124
364
87
192
137
75
45
420
216
8
419
159
150
284
271
110
422
145
281
412
74
158
372
95
106
259
367
242
187
427
434
231
81
84
196
3
33
310
178
295
243
104
288
200
379
21
296
6
107
169
23
49
433
78
423
228
384
88
5
395
155
2
302
402
29
274
363
245
58
118
116
418
156
277
219
102
387
27
83
120
218
375
140
262
35
172
286
7
390
287
428
342
208
11
269
241
103
244
52
350
256
71
381
160
173
426
15
247
70
40
26
132
403
226
152
202
112
251
409
312
170
371
9
210
34
191
189
43
57
151
41
382
429
73
117
12
108
301
365
101
300
105
332
201
424
352
408
77
348
50
229
177
246
324
341
207
199
292
254
309
331
399
354
214
376
263
157
168
415
39
283
225
380
204
82
289
109
68
121
46
370
407
44
127
236
317
385
368
32
250
85
349
303
190
233
270
305
377
61
248
55
326
181
298
17
198
180
366
362
69
60
86
323
327
206
98
97
325
122
351
230
339
224
38
90
28
347
255
37
115
162
163
223
113
267
320
240
25
24
111
358
369
328
92
59
400
147
313
249
359
76
197
67
142
265
234
232
333
100
227
316
280
22
279
30
285
421
209
31
373
185
304
174
10
282
131
290
193
4
166
322
264
404
217
238
20
66
275
136
171
361
56
89
413
306
318
205
51
179
53
253
336
314
391
212
278
64
346
260
392
252
36
401
272
315
119
430
148
128
239
125
308
335
94
273
141
165
343
72
356
416
154
211
186
222
194
355
135
388
114
307
357
345
220
435
319
321
398
360
213
338
397
383
123
139
183
337
146
130
258
374
129
80
344
167
182
161
48
276
299
311
291
138
149
184
79
425
96
42
93
215
221
334

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.57
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.16
22 0.16
29 0.37
3 -0.73
30 0.36
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.64
40 0.15
5 -0.42
6 -0.62
7 0.06
8 0.27
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
6 11 12 13 14 15 17 rings
6 6 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>
6

> <PUBCHEM_CONFORMER_ID>
0000117800000001

> <PUBCHEM_MMFF94_ENERGY>
44.7785

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.082

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 10159703486749778667
10299344 5 18113340795059608033
10693767 8 17388252348409937610
11524674 6 17274821368199245487
11646440 116 17060621092596601122
11963148 33 18410004412813276974
13167372 99 11600003258654502202
13668630 136 18408888400183724758
13673619 4 18411416228650257585
13685833 64 17989768887001695016
13690498 29 18040148514218834045
14123256 34 18341897402306687857
14251764 18 13110955431557545345
14251764 30 18342174453583323032
14344974 204 17915738872178504687
14347424 109 12031790237269399686
14556957 393 16298394517579911741
14598715 104 11025798742497021358
14729087 3 8718825379642740422
14767858 380 17240203231212363272
15003188 100 14923952266921904406
15183329 4 16587740940830539770
15348495 7 16415189135339524563
15352257 5 18271810103194477102
15461852 350 11169923787897289945
15876981 60 17458631060468074805
16079462 125 12324242771577161964
17780758 139 17846781806815195993
18927931 339 18410289221226837117
20281389 69 9079117765111650989
20621476 21 18201723972091012647
21130935 74 13182729343522791396
21150785 3 15574716915191702089
21196832 93 16951422081503396339
21315759 40 18041278769227302050
21623969 137 17132117931351439094
21774942 28 11458689609000301534
220451 1 18040995090600533409
2303208 19 18131346406055712768
23081809 10 17095801023526270888
23424782 7 18335139838772106552
23522609 53 17970374562212821500
2748736 6 9223230745421485331
2767999 5 9223232944549904451
312425 54 15769770277621736662
351380 3 18334571356684120865
3663271 9 13829838141246608548
445580 167 17385731326337673788
465052 167 18273216404699852476
5104073 3 14548436081713925742
54076057 127 17774160244827303648
543368 44 8430325641187256055
57307002 103 17774153660204608632
636775 8 18272099279759251582
8863177 126 18272082859228788587
9995097 26 18131641076247740278
999808 66 17988926660503949198

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
23.86
1.86
1.39
9.81
0.26
0.05
13.64
0.87
-3.24
0.04
1.1
0.23
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.023

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4189
  -OEChem-09031415193D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.6934    0.0757   -2.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    3.8524    0.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.7721    1.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.9490    0.2919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -0.5234    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -3.2719    0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -5.2241   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.9279   -0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5337   -2.0832    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.2743   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.4890   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.7806   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.8509    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.8755   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -3.5386    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2995   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.8914   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    1.9616    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    2.4818    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -4.7561    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.8976    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.1856   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    2.2297    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5178   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.5398   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3444   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -1.8021    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.3889    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    1.3805   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.0965   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.4712    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.8736    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -4.3286   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    2.2986   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.4136    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -5.3188    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.6155   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.0265    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.0289   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  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
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  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
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4189

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.14
11 0.42
12 0.18
13 -0.15
14 -0.14
15 -0.3
16 0.04
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.08
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.18
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 -0.18
5 -0.56
6 0.05
7 -0.57
8 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
3 6 7 16 cation
5 6 7 15 16 20 rings
6 10 12 13 17 18 19 rings
6 14 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
0000105D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.3483

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18339092575090259667
10940486 97 18116724100372458020
1100329 8 18266180526672742250
11036077 51 18410854408061829506
11056379 131 18049456026123727988
11552529 35 18048029968042843988
12160290 23 17897161548972876187
12173636 292 18410298033882673365
12553582 1 17182239435055079382
12633257 1 17767431306188849418
12788726 201 18122609806804931514
13004483 165 17760375786991288819
13140716 1 18335708174234877882
133893 2 17753585985278650511
13681431 1 17613709324006536315
13690498 29 17834135395807716542
14955137 171 17403180297030121439
15230672 131 18334586720726982238
15664445 248 17480306664862055279
15927050 60 18412267207442169958
17913733 40 18194704604466237089
17980427 23 16832902059855133537
17980427 26 18196645198991014509
18785283 64 17899709968102541051
19784866 34 18339081488609147529
20600515 1 17621346927326979539
21033648 29 18412826893278722312
21041028 32 17185034964937936213
21120745 212 17398139495018685932
23559900 14 17690272038353858688
255183 313 18125463018658152851
266924 1 18127953245148959749
283562 15 18339358677931046903
3380486 145 17048506939332167110
5265222 85 18044404698023065334
5385378 56 18122074104509086849
59755656 520 18409444812532439285
77188 2 17113258837038955387
81228 2 17829618609860957803
9981440 41 18409169887681665705

> <PUBCHEM_SHAPE_MULTIPOLES>
506.14
9.06
6.44
1.51
9.07
11.37
0.7
-13.1
0.54
-1.94
-2.3
-1.07
-0.17
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.903

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4167
  -OEChem-09031415193D

 45 48  0     1  0  0  0  0  0999 V2000
    2.5136   -1.0552   -1.6055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.6988   -0.8378 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8406    0.5240   -0.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4194    0.9972   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.8744    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    1.1321   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    0.3276    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    0.4946    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.0971    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.1836    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    0.9195    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.2400   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.8831   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.3882   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.9019    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.0645    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -3.2744   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    1.0013   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -3.2860    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    2.6640    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -3.9718    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    2.1327   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.5573   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.0894   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.7795   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.9600    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4286    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    2.2283   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.8057   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    0.5513    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -0.5983    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    0.8435    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.7423    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    2.1906    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.8778   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    0.9023   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.3359   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.4285    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.5019    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -3.8328   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.6049   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.8286    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    3.5472    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -5.0499    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    2.5990   -0.2173 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  6  1  0  0  0  0
  2  9  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 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  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 10  1  0  0  0  0
  7 11  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 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  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 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  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  2  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 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4167

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.2
10 -0.14
11 -0.14
12 0.27
13 0.1
14 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
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
7 0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
6 1 7 10 11 13 14 rings
6 10 13 15 17 19 21 rings
6 11 14 16 18 20 22 rings
6 2 3 5 6 8 9 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>
0000104700000001

> <PUBCHEM_MMFF94_ENERGY>
59.2986

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18118996691615965836
105312 117 18262240031469494268
10688039 33 17542229403049276323
10871710 139 16673340390744084140
10930396 42 17973978711023265234
1100329 8 18411139091923059266
11582403 64 17677871557142379201
11725454 13 17967533484289830811
121448 382 18196920270324285047
12532896 13 18338230578446930878
12553582 1 17546736945762443139
12643181 29 18339932597874247892
12730499 353 18408891711524401473
12788726 201 17693917992999705606
12969540 114 18335413603865880549
13009979 54 16843042988361996963
13034934 17 18188789339156260291
13140716 1 18409736153133788730
13533116 47 18268430123737533633
13540713 4 17842008972952544348
13583140 156 16154535635846239004
13681431 1 17833260926843104154
13911987 19 18335706086791413365
15842332 3 17630889292523189809
16945 1 18270404858566794346
17138139 8 17555980871003691911
1813 80 17268920078222648719
18186145 218 18342744030761147704
18915476 22 18335981952993690521
204376 136 18408605893829625201
20567600 347 18261664918031533759
20645477 70 18193546784446644799
21033648 29 18335409205783069476
21285901 2 17766295536083767591
21452121 199 17687738338124811154
22182313 1 18265637517782795986
2255824 54 18199748042342796039
22907989 373 17762345012469324476
23419403 2 17196065583151796814
23559900 14 16806168722645872131
23598291 2 17702670921642559449
238 59 18339642235444552695
25 1 18272378572396761592
25222932 49 14930755108429372121
2748010 2 18194709126850657438
3060560 45 18409442566491396764
3380486 145 16542130217908848930
4340502 62 18410862074942222145
4409770 3 17907569582044952694
469060 322 17896319306645974479
474 4 18272089421986776792
495365 180 18116136789084529533
633830 44 18130240275994278833
6442390 28 18338244872061331099
6669772 16 18410573977337515942
70251023 43 18052533267054093911
7471813 234 17837484159437181039
81228 2 17758395562375659130
84936 182 18269556044122317264
9862522 239 18191312769507379155

> <PUBCHEM_SHAPE_MULTIPOLES>
451.62
8.42
3.89
1.5
6.25
4.58
-0.2
-8.43
-2.19
-2.48
0.65
1.03
-0.15
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.975

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4135
  -OEChem-09031415193D

 75 76  0     0  0  0  0  0  0999 V2000
    1.5972   -2.1957   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.2664    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -1.1148   -1.0112 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3785    0.8777    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    1.1864   -1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    1.7776   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.0235    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6862    0.0626    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068    1.8399    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.3803   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979    0.3190   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    2.3836   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -0.9755   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.6659    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.2150   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.3359    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -1.5402    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -2.1729   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -0.1077    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -2.3135   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.1096    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -1.4956    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    1.3155   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.5660    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -3.4313    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -3.2371    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    2.1301   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    1.5109    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    3.1531    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    2.5340    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    3.3550    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    2.5313   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062    2.3620   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645   -0.7228    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586    0.7148    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7990   -0.4161    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    2.4288    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    1.2850    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    2.5573    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    0.1542   -3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.9423   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.5877   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3479    0.7953   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    0.1523   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.6725   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    3.0414   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    2.9839   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394    2.0487   -3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.6184   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.2469   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    1.7438    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    0.0402   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    0.4805   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -1.8647    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -1.4160    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -2.6003    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.9439    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -3.1737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.9610   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -2.1020   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -2.6507    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -3.0862   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -3.1890    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    1.6535    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.3516    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    0.2228    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.7497    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -4.1945   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -2.8980   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -4.1814    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.9903   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    0.8911    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.7936    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    2.6936    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    4.1523    2.1315 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 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  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  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  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
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 20  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 19  1  0  0  0  0
 14 51  1  0  0  0  0
 15 23  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 21  2  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 63  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 64  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 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  2  0  0  0  0
 28 72  1  0  0  0  0
 29 31  2  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4135

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
193
14
33
356
80
285
388
149
198
192
164
355
389
9
6
133
402
249
323
225
318
299
83
130
163
94
217
84
218
188
143
382
115
254
385
100
224
282
312
181
297
186
69
48
124
270
322
226
202
371
387
58
157
376
331
221
243
97
327
275
17
95
77
315
205
28
337
125
394
310
67
114
175
359
341
334
99
361
38
68
256
151
207
351
185
288
363
139
183
329
326
398
400
291
127
246
184
333
57
373
386
264
395
189
290
345
141
283
272
105
26
145
273
369
214
223
146
25
343
237
21
384
191
253
70
366
269
172
87
194
314
187
128
200
340
319
281
375
267
152
325
380
383
294
178
358
324
336
129
171
59
101
348
266
365
76
271
255
12
239
121
263
62
350
174
89
320
278
300
54
211
244
401
112
242
353
349
248
53
287
229
309
134
46
219
308
259
110
332
113
286
86
15
372
276
24
397
305
306
173
352
13
258
170
357
347
212
367
153
209
216
328
344
30
321
160
11
203
92
190
303
307
396
335
317
236
182
50
231
126
161
403
167
235
61
122
31
136
338
71
104
79
36
159
74
3
41
140
284
232
108
257
245
302
91
390
34
368
391
370
176
155
166
52
279
222
404
66
210
354
82
392
201
292
213
311
168
98
204
304
73
137
197
230
241
227
234
40
274
102
117
228
208
330
289
4
150
7
316
119
301
42
35
116
106
138
247
90
169
374
10
362
5
342
63
142
238
51
399
75
346
381
123
252
44
179
135
56
295
215
147
313
154
16
43
64
268
18
144
280
81
85
293
27
37
378
199
148
265
78
360
132
296
109
19
339
118
377
65
277
262
23
32
240
195
206
233
47
111
8
72
260
251
39
55
103
96
379
180
20
196
131
298
364
261
177
29
93
162
220
158
107
2
165
88
49
22
60
156
250
120
393
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
13 0.5
14 -0.15
15 0.65
16 -0.15
17 0.5
18 0.5
19 -0.14
2 -0.36
20 0.28
21 -0.15
22 0.08
23 -0.14
24 0.14
25 0.28
26 0.28
27 -0.15
28 -0.15
29 -0.15
3 -1.01
30 -0.15
31 -0.15
4 0.14
51 0.15
54 0.15
63 0.15
7 -0.14
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
3 4 8 9 hydrophobe
4 5 10 11 12 hydrophobe
6 23 27 28 29 30 31 rings
6 7 14 16 19 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
0000102700000001

> <PUBCHEM_MMFF94_ENERGY>
127.3838

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
12422481 6 17458623432352188670
13878862 14 18411130330357866278
13947947 63 15864334823182842789
14556957 393 16629980836032397290
14904385 31 18113614625369865036
15082195 135 18342447115234927439
15183329 4 18410582794277725000
15530120 55 16916777504951574244
15799311 1 13686031881367592046
16067689 134 17696781877145739320
16989378 47 14836111195740477385
1768 210 18341323474812367045
18470217 77 17532385351387125307
20715895 44 18343026610224695634
21033648 29 17821730528701436566
21859007 373 17968085392225491732
23559900 14 18413116069315637888
23569914 2 17900783232827242140
2748736 6 18412541011706769880
2838139 119 18340207384247279679
3459 39 17530679913819688422
4015057 19 18202566189297087464
4173938 306 18127948975941528760
4371632 12 17201344424528920624
437795 171 17834950146430206808
4403749 210 17625250198512884696
44249763 50 18261951942143102551
4918590 3 17060049384793893571
50009960 94 10806552663014006188
58902169 19 17346039952954560398
6371009 1 18342454786657727250
7918774 8 11095880492643607567

> <PUBCHEM_SHAPE_MULTIPOLES>
621.25
20.95
4.04
2.28
6.49
0.67
1.43
-12.99
4.14
5.19
-0.6
-3.22
-0.94
4.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.388

> <PUBCHEM_SHAPE_VOLUME>
363.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4106
  -OEChem-09031415193D

 48 51  0     1  0  0  0  0  0999 V2000
   -0.1399    0.9853    1.8756 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -2.2773   -0.4135 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.9799   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -2.7899   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.4808   -0.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4695   -0.8753   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -2.3677    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.4021   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.8932    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.9217   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -0.5561   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    2.1713   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.0937    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -3.2905    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -1.2752   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.2968    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.3422   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0026    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.3549    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.5652    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.7156    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    4.5881   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    4.6993    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.4075   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.1319   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -1.4172   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.1661   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.4532    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.0204   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.3487   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.7531    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.3378    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -3.9430    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.9054   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.1196   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -4.3402    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -3.2530   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.7153    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -1.7805   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    3.2828   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.4888    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.6883    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -0.7663    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    5.4633   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    5.6628    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -1.8241   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.3425   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -1.5321   -2.6789 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 19  1  0  0  0  0
  2 24  1  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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  9  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 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 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  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  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
M  END
> <PUBCHEM_COMPOUND_CID>
4106

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
10 0.14
11 -0.14
12 -0.14
13 0.1
14 0.27
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.1
2 -0.33
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.23
3 -0.81
39 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.41
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 cation
1 4 cation
6 11 13 15 18 19 21 rings
6 12 16 17 20 22 23 rings
6 3 4 6 7 8 9 rings
7 1 5 10 11 12 13 16 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>
0000100A00000001

> <PUBCHEM_MMFF94_ENERGY>
78.3263

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17621046356757008560
10764073 3 16986056508667597955
107951 10 17695062198014518076
11582403 64 15290124582187384285
12160290 23 17978761576784202940
12549972 3 17628047037770260866
12714826 92 18130227052164585886
12788726 201 18261389984126647306
13140716 1 18337660971272893921
133893 2 17403705222904660327
13540713 4 17773863222227035610
13681431 1 18193559097437367592
13955234 65 17761222407087617523
14022347 108 18263906826445820363
14251757 5 18336266725998928191
14713325 29 18197222451634047326
14955137 171 17979074121865679408
15463212 79 17901665969418710536
15664445 248 18123481741596388300
15842332 3 17533214164264285418
17980427 26 12926472790754200892
1813 80 18338517555123955322
18785283 64 17614554165648528137
20600515 1 18043783503232275756
20739085 24 18128550425280028075
21120745 212 18266485185787581836
22182313 1 17559937863281279362
22849341 161 18266200463958078771
22907989 373 18339642227065413940
23419403 2 17487022705312032865
23557571 272 18338498795313117128
283562 15 18334859381544746722
3380486 145 17841395367352766678
35225 105 18048316648118926569
3729539 64 17613735025566168076
3759504 43 17836649621964564312
4409770 3 18192990418398486981
44802255 64 16102558152358291687
458136 41 17114383637260434741
59554788 281 17259011296807646896
59755656 520 17693377741995500900
621550 5 18131358522464390538
6442390 28 17835241143063900233
6786 2 17474685952745753529
7364860 26 17831857224283046383
77188 2 18339082704137107151
81228 2 18339073783405656777
84936 31 17620741121667249529
9981440 41 17051837016977608778

> <PUBCHEM_SHAPE_MULTIPOLES>
491.65
7.16
5.85
1.77
9.5
4.09
0.16
-7.91
-1.73
-9.3
0.16
0.92
0.7
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.695

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4055
  -OEChem-09031415193D

 21 22  0     0  0  0  0  0  0999 V2000
    1.3588    2.3003   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.6927   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.6604   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.0500    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.1120   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.6942   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2427    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.6652    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.0435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.4998    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.2804    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.0711    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.0229    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.7254    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.0911   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.3454    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    1.1035    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.1028   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    2.0358    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.3678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  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
  7  8  1  0  0  0  0
  8 14  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  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
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 0.09
4 0.09
5 -0.12
6 0.47
7 0.47
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 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>
3

> <PUBCHEM_CONFORMER_ID>
00000FD700000001

> <PUBCHEM_MMFF94_ENERGY>
32.2437

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575063219923431
11132069 177 18410849932832423016
11206711 2 18409729577485747285
11471102 20 18338513037329783517
12423570 1 16548029609003459671
12524768 44 17979920406426966623
13140716 1 17978229683818589178
13380535 76 18336262362491620139
14325111 11 18410856533949282464
14614273 12 18188484658123245453
15775835 57 18411706465043305677
16945 1 18410575114764825223
193761 8 17689999354832292004
20201158 50 18409164381475283329
20645476 183 17823154452563603254
21501502 16 18266173929454515955
2334 1 18122625221631856741
23402655 69 18268977706097640181
23463225 33 18262795151755394594
23552423 10 18265054630833396471
23559900 14 18343029921992809236
241688 4 16753813058232871834
2748010 2 18338799992299674502
2897 32 18410293583985240269
5084963 1 18131071566724093321
528886 8 18410849954017037745
53812653 166 18342452634436103944
54173680 148 18120938570916564034
63268167 104 18339926995933939025
66348 1 18410011082532347377
7364860 26 18054225432112522262

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.29
2.38
0.6
0.38
0.7
0
-1.07
0
0.19
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.316

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4046
  -OEChem-09031415193D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.0541    3.9101    0.3361 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    3.5624    0.8721 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    3.4129   -1.2061 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -1.9670   -0.7526 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.2518   -1.7142 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.1325    0.3721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.4453    2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -1.2131    0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.7981   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -0.7530    0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2082    0.5442   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.5397    1.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2016    0.3722   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.1879   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4508   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.1035    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.0248    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    1.2534    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.5218    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.6505    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -2.4088    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.4340   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -3.2984    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -2.8100    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.1041    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.9561   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.5308   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8418   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    1.3716   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -1.4405    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.3118   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    1.3323   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    0.5711   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -0.4096   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.5039    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -1.7872   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -2.2648   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.9896    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.0530    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.8432    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -4.3674    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -3.5173   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  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 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
 13 14  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
 16 17  1  0  0  0  0
 16 18  2  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 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  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 26  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>
4046

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.34
10 0.27
12 0.42
15 0.27
16 -0.14
18 -0.15
19 0.31
2 -0.34
20 0.17
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 1.16
26 1.16
3 -0.34
35 0.36
38 0.15
39 0.4
4 -0.34
40 0.15
41 0.15
42 0.15
5 -0.34
6 -0.34
7 -0.68
8 -0.9
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 7 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
6 17 19 21 22 23 24 rings
6 8 10 11 13 14 15 rings
6 9 16 17 18 19 20 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>
00000FCE00000002

> <PUBCHEM_MMFF94_ENERGY>
49.7742

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17470480741940640673
10693767 8 18201431458948703086
10930396 42 18119215529675862304
11045515 52 18263363603456453069
11115154 58 17916849242015931629
12035758 1 18265037202109434472
12236239 1 17704355459698562755
12553582 1 18338245855434664994
12730499 353 18261955275654655955
12788726 201 17760078523830466025
13140716 1 18194135237478273458
13149001 5 18265909123045914710
13911987 19 18261409853072561806
13944108 23 16313552127937683941
14537116 161 17398902204924912517
14790565 3 18121818038738416048
15210252 30 17895476912581252804
17357779 13 18337947904963426060
17492 54 18263376909560398902
1813 80 17988934339931796517
200 152 18130785646978828043
20645477 70 18337102492744353187
20771845 165 18044653341637782132
221357 26 18335691716521073421
221490 88 18265053716248520835
22182313 1 17972325289450789979
22393880 68 18261381287403513063
23402539 116 18270689649553851498
23559900 14 18339348765088213299
23566358 2 17981612880970908439
238 59 18334571395391794887
24771293 8 18201434818250905736
266924 87 18119814608266669390
2748010 2 17975711793659030802
283562 15 18266182730196031082
3060560 45 18410565219192194150
350125 39 17903937886453379298
46194498 28 18114457968067613943
532947 4 18340203119608492528
6287921 2 17971469852509088109
6443956 14 18410853273995602577
6669772 16 18125157392705478172
70251023 43 17906733605305397307
7164475 11 17977943480288918886
7471813 234 17989203759246900697
81228 2 17902232208948212040

> <PUBCHEM_SHAPE_MULTIPOLES>
475.59
9.07
3.86
1.34
7.04
3.23
0.12
-4.2
4.43
-3.4
-0.37
0.94
0.18
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.264

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4034
  -OEChem-09031415193D

 55 58  0     1  0  0  0  0  0999 V2000
   -6.5085    3.3198   -0.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.1454   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.2361   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.6699    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.5613    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.1800   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    2.0519   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.3218    0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2516    1.7028   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.6020    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -1.7672    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.9279   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.6419    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.3718   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.5394    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -2.2627   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.6678    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.4855   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    2.4880    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    1.2180   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -3.8644    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5878   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.0493    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    2.2762    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -4.3886   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -0.2318   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -0.4991    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.3346    2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.7279   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.6264    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    1.7349    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.2055   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.3403   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.8230   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    3.0966   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.0322   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.3111    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.7573   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.6455   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    1.8109    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.4217   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.1397    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.6607   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.0251    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.6880   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    3.3066    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    1.0445   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -4.4878    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -3.9943   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -5.4197   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -0.5822   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -1.0604    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.2412    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141   -0.4761    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    0.4978    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  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  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  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 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  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 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  2  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  2  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 44  1  0  0  0  0
 18 26  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 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 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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>
4034

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
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 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 0.14
3 -0.81
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
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15
6 0.27
7 0.27
8 0.56
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
6 10 13 14 19 20 24 rings
6 11 15 16 21 22 25 rings
6 12 17 18 23 26 27 rings
6 2 3 4 5 6 7 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>
00000FC200000001

> <PUBCHEM_MMFF94_ENERGY>
89.7992

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193560184128137572
10319688 77 16981502649359901815
10622 236 18118116103209310190
11405975 8 18337954592665433736
11545043 162 18130229358672436506
11796584 16 18411422817604232676
11809386 21 18261671596553068762
11991303 11 18260830402018007655
12107183 9 18260544485908241992
12293681 160 17845652539448661529
12616971 3 17240757381421217506
12643181 29 18411989027512061934
13073987 5 18189335848222759392
13540713 5 18042975452760274180
13583140 156 17131549548443735782
14118638 360 18044379563705819004
14347332 77 18193841671989561703
14844126 61 18269833275803429211
14856354 85 16081386136651830409
15131766 46 15866066691425007764
15183329 4 18186801357587750108
15250474 111 18187357779539112594
15301273 46 13118285841647756209
15439362 3 18123755245197667325
15484559 13 14936553468887108374
15537594 2 17748545927404047000
15799311 1 16732986436062075050
15927050 60 18411137996606308391
17492 89 18122348153423538670
17844677 252 18267309909908117084
19489759 90 17775004561607792776
20554085 129 18057589998276571361
21033648 29 17632571669841215602
21315763 178 17894908547507059304
21424621 283 18058176020704960777
21703447 108 17908417309810138920
22182313 1 17844836786934097238
23522609 53 17604733126432536564
23559900 14 18272374209021725448
3383291 50 18272087232123213439
3610482 184 17749970941364786108
4015057 19 16773507849944095609
4017518 198 18129947776169180398
4058900 60 18193002513385556489
4073 2 18342457071796463106
4403749 210 17917138529447716582
44062 13 18337111266998645998
4409770 3 18339082696481446723
497634 4 16515971496322989555
504843 32 18259703372862170651
5080951 261 18193529320914544398
5085150 59 18201432584330133791
5104073 3 18337107981892360744
559249 180 18408322189659204390
58260988 114 17095817623796248011
59755656 520 18408601444813141173
6669772 16 18198912414070234791
6691757 9 18272093777215107361
6712543 237 18194651867143422434
70251023 43 17761214714758713051
7226269 152 18272091560854357048
9981440 41 17989209226856423711

> <PUBCHEM_SHAPE_MULTIPOLES>
568.13
16.53
4.35
1.48
21.53
4.88
-0.45
-8.22
-1.37
-10.04
0.28
1.81
0.26
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.307

> <PUBCHEM_SHAPE_VOLUME>
313.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
4011
  -OEChem-09031415193D

 44 47  0     0  0  0  0  0  0999 V2000
    5.1037   -0.5222   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.4514   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.7465   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.4287   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    0.2767   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.0251    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.1504    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.1494    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    1.6570   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.4996   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.4777   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7469    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.2938    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.9869   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.9880   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.1591    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    3.0853    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -2.7838    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    3.7000    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.1371    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -1.1834    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    1.2472   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.4477   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.1242   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1296   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.4191   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -1.1453    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.2033   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.6082   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.5942   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.3008    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.8138    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.4671   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -0.4893   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -1.0957    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -2.2205   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.6513    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -3.6770    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    4.7397    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.5343    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    0.4597   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -1.1304    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -0.6913   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -2.2328   -0.1644 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
  1 41  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
  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
  3 22  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 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  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 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  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 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
 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>
4011

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.9
10 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 0.27
3 0.29
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.36
6 -0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 6 9 12 14 17 19 rings
6 7 10 13 15 18 20 rings
8 2 3 4 5 6 7 9 10 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>
00000FAB00000001

> <PUBCHEM_MMFF94_ENERGY>
76.4633

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18129954355921771109
1100329 8 18339085895525389257
11036077 51 17905605506464391930
11315181 36 18186802444973961998
11578080 2 17823120393325363869
11680986 33 17975974577344406803
12293681 160 17980457002461663893
12596602 18 17968360296751176274
12788726 201 18267856181870538729
12969540 37 17614283694405163330
13027679 85 18409164433041277709
13134695 92 18196657508741531815
13140716 1 18341338850568927273
13631057 29 18114181960732736874
14142880 1 17824546274906438516
14787075 74 18124303909958552061
14790565 3 17979641134653363457
14817 1 13757227596208318749
14863182 85 16098833547775641595
16945 1 18115320994237574823
17804303 29 18261677085842922347
17980427 23 17417831555583714241
1813 80 17774455970051224028
18927931 339 18201718410857476710
20510252 161 18335983051930604274
20600515 1 18263100897450019887
21041028 32 18343587373101025881
21339142 36 18410569595737384614
21524375 3 17192622716119391504
2297311 6 18340499906528780830
23175994 123 18341613741170589478
23419403 2 18191288580546558037
23557571 272 18341339890436134158
23558518 356 18051704239333980094
23559900 14 18187639271315338476
2748010 2 18193815249587880197
3759504 43 18047471127809096668
497634 4 18113909226188125078
531348 171 17629756782968114718
59755656 520 17972603182493230278
7364860 26 17906742753764325779
81228 2 18054255166276224201
9981440 41 17771332077271043254

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
7.2
3.73
1.42
14.74
3.22
-0.67
-6.71
0.51
-2.01
2.01
-0.62
0.13
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.544

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3955
  -OEChem-09031415193D

 67 70  0     0  0  0  0  0  0999 V2000
    9.4863    1.4097    0.3868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.9095    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.4860   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.2168   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.1154   -2.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.5999    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.7055   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.2462    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.1110   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -0.2194    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.5939   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.4149   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.1390   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -0.0916    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -1.3098    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    1.1434    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    0.2222   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -0.7761   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    1.0560    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.4047    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    0.9354    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -2.3450   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.1626    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -0.3120   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543    1.5202    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651    0.8361    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -2.6878    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.8340    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -3.6282    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    3.0611    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    2.4232   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    0.7806   -4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -3.7996    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.8968    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.2584   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.4502   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.2027    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.2980    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -1.0649   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -2.1547   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.2063    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.5008    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -0.6001   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.6087   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    1.4173   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    0.3785    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -2.3235    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.6792   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    1.6203    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.5724    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    0.1129    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -2.2473   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    2.3439    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397   -0.8565   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.4154    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -2.8224    3.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149    1.7053    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -4.4945   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    3.8894    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    2.7541   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    3.1560   -3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.3793   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.9158   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.2563   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.4467   -4.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -4.7989    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    3.5963    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  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 14  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 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  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 15  1  0  0  0  0
 13 16  1  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 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  2  0  0  0  0
 19 49  1  0  0  0  0
 20 27  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  1  0  0  0  0
 21 51  1  0  0  0  0
 22 29  2  0  0  0  0
 22 52  1  0  0  0  0
 23 30  2  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 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 33  2  0  0  0  0
 27 56  1  0  0  0  0
 28 34  2  0  0  0  0
 28 57  1  0  0  0  0
 29 33  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
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  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
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3955

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 0.27
11 0.27
13 0.35
14 -0.14
15 -0.14
16 -0.14
17 0.57
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 0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.3
32 0.3
33 -0.15
34 -0.15
4 -0.81
47 0.4
48 0.15
49 0.15
5 -0.66
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 0.42
66 0.15
67 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
6 14 18 19 24 25 26 rings
6 15 20 22 27 29 33 rings
6 16 21 23 28 30 34 rings
6 4 6 7 8 9 10 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>
00000F7300000001

> <PUBCHEM_MMFF94_ENERGY>
133.0937

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17896877655956016738
10816530 145 18259990370460293113
10930396 42 17603585240466675105
11135926 11 18337384942942988202
11315181 36 18410570721097781575
11434127 23 18272369814906152598
12082328 90 18060699498990835172
12895837 130 17632577136839308377
13631057 29 18189049961708715162
14068700 675 18192155017680674623
14856354 85 18341905116062650933
15021287 119 16225768540945789494
15183329 4 14476965588979636540
15361156 5 17917990581470308888
15513586 35 17753341055994084876
1577012 14 17775279449074848828
16114785 44 18202009794397332307
17780758 139 18408609188195947163
17980427 26 17766842724408578047
20771845 165 16557923194924590101
21033648 144 18335695018871018886
21033648 29 18127717958208287187
21756936 100 18272653416059843129
21927370 108 17459199645655925827
23523787 8 14331700178445440293
32027 91 17753596954952991106
3383291 50 18337685191348545795
4073 2 18341620313230480554
44802255 64 17531515526120942591
4616759 239 18412259562763679450
469060 322 17095533911421020507
4938544 92 18341058470639825323
5080951 261 18187075191569695163
5104073 3 18334574625529403730
5364581 5 18269560605683664424
59755656 520 18339645534116547275
7288768 16 18268999691924094387
9953998 17 18260550039274270096

> <PUBCHEM_SHAPE_MULTIPOLES>
679.87
20.41
3.39
2.58
54.86
1.39
2.47
-9.01
-5.88
-6.77
-2.05
-4.82
-0.9
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1453.663

> <PUBCHEM_SHAPE_VOLUME>
377

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3948
  -OEChem-09031415193D

 44 46  0     1  0  0  0  0  0999 V2000
    0.9191   -1.9713   -0.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    2.5345    0.6021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.3970    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466    1.6255   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878   -0.4817    0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.0474    0.1009 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.5823   -0.5238    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -1.4292   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.3687   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7200    0.9974   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.0404    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -1.5957    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.2667    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    1.4527   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.7323   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.4508   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.5724    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.8848    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.8859    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -2.8120   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.2499    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.0624   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    0.1654   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -3.6209    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    0.3669   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -0.2102   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    1.6733    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.5833   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -1.8784    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.5663    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -2.2557    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -2.2085   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    0.0107    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    1.0105   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    2.1187   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    2.0653   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.9114    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -3.2817   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -2.9107   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   -1.8946   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.2310    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -3.6070    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -4.6637    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    1.7993   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 44  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  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 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
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  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
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  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>
3948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.37
11 0.37
12 0.27
13 0.1
15 0.19
16 0.1
17 0.19
18 0.09
19 -0.15
2 -0.19
20 0.37
21 0.47
22 -0.05
23 0.03
25 0.71
3 -0.57
33 0.36
37 0.15
4 -0.65
40 0.15
44 0.5
5 -0.57
6 -0.84
7 -0.9
8 -0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 23 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 7 donor
1 8 cation
3 4 5 25 anion
6 13 15 16 17 18 19 rings
6 6 7 9 10 11 12 rings
6 8 16 18 21 22 23 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>
00000F6C00000002

> <PUBCHEM_MMFF94_ENERGY>
76.6434

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17275388698702491706
10411042 1 17690563404572648239
10616163 171 18339927120926282182
10906281 52 18272105880263986023
10967382 1 18341047437227446571
1100329 8 18340764935801064163
11578080 2 16915082173964197906
11607047 403 15330350688459260363
12011746 2 18342457036809120397
12107183 9 17614557039029161264
12236239 1 18114181921439116812
12390115 104 17916318151438666649
12403814 3 17894628128058556149
12553582 1 18340193155173251544
12788726 201 18059582351621128824
13140716 1 18269550718484007603
13583140 156 17531258278405590593
13760787 19 18333732455287893646
13862211 1 18342733009996067223
14251757 5 18339366361110418758
14790565 3 18338239262670616104
15042514 8 18339079414852229915
15099037 51 18341892995865369047
15196674 1 18340764939906049201
17349148 13 17989203741724016381
17804303 29 18271524290126256265
19319366 153 17967809449283073426
19591789 44 18339077064771233475
20028762 73 18059567032053409631
20511986 3 18260535750102835500
20681677 155 18408884079103941370
21267235 1 18412268315411233266
21279426 13 18197500631837650423
21859007 373 17972007328347903556
23175994 123 16630527349161839384
23402539 116 18272641347164798719
23522609 53 18196119744345563201
23559900 14 18129095787748755520
23569943 247 16843342098269172111
3004659 81 18335141952243889910
3178227 256 18337403694869851737
335352 9 18413669128059479789
34797466 226 17489595597471857116
34934 24 18410007775919271402
350125 39 18411419492988945825
3680242 22 18338238133178509754
3759504 43 18114184150775446595
4058900 60 18116154368512077689
4340502 62 16805611338922568203
474 4 17531537585278417548
484989 97 18193551401964509303
5104073 3 18270961362101255443
59755656 215 18271526394834506415
6138700 20 18339641114268450659
9709674 26 18054501671486818569

> <PUBCHEM_SHAPE_MULTIPOLES>
467.39
12.3
2.91
0.82
4.22
1.67
0.02
-2.85
1.9
-1.18
-0.3
0.54
0.05
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.379

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3926
  -OEChem-09031415193D

 71 74  0     0  0  0  0  0  0999 V2000
   -6.2562   -4.9270   -1.6555 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    4.3626   -2.1747 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    1.1552    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    0.5963    1.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.1509    0.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    0.0826   -0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -0.1263    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.9426    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6622    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.1951    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.8749    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.8433    2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.3159    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -0.2255    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    1.0838   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754   -1.4943    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    1.0109    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.7948    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.2902   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.5775   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.8579    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637    1.5768    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -0.3751   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -3.4499   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.7096   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -3.0175   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    2.7090   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408   -3.8135   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    3.2755   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -1.2607    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.0591   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3698   -1.7121    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0232   -0.3924   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -1.7438    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.0076   -2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3529   -1.2779   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -1.1529    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    0.3519    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.4609    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    2.5521    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    1.4600    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.2747    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.8045    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.7121    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    2.9010   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.3977   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    0.8660    3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.8122    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.2524    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -0.3788    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -0.1364    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.3480   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    2.0572   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -2.0361   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.1603   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -1.2571    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620    1.1569    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1977   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -4.0680   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    3.1484   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012   -3.3024   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176    3.1514   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430   -2.4002    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015   -0.0651   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055   -1.0351    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.9249    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.7046    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354    0.5270   -3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    1.9070   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    1.3379   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -1.6292   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  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 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 58  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  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 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
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  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
 19 24  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 27  2  0  0  0  0
 22 57  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 28  2  0  0  0  0
 24 59  1  0  0  0  0
 25 29  2  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 63  1  0  0  0  0
 33 36  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 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
M  END
> <PUBCHEM_COMPOUND_CID>
3926

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.19
10 0.27
11 0.27
14 0.29
15 0.33
16 -0.14
17 -0.14
18 0.57
19 -0.15
2 -0.19
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 0.19
29 0.19
3 -0.57
30 -0.14
31 -0.14
32 -0.15
33 -0.15
34 0.14
35 0.14
36 -0.15
4 -0.81
5 -0.81
54 0.15
55 0.15
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.27
71 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 16 19 21 24 26 28 rings
6 17 20 22 25 27 29 rings
6 23 30 31 32 33 36 rings
6 4 5 7 8 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
00000F5600000001

> <PUBCHEM_MMFF94_ENERGY>
105.4422

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9511168639112550776
10391435 84 17917706895006991850
10930396 42 10735886063091682403
10952577 141 17896879860192774789
11135926 11 17988933219098618019
11211813 163 18113338578914648770
12013929 27 18200035173659567142
12082328 90 17603877705710483954
12106331 60 17131839729123905610
13383668 90 18335424560612140143
13690498 29 18409727392122716987
13761468 95 17823973430029440589
13782708 43 18129094696805502131
15064986 266 17967542289690355545
15183329 4 16226045596348229592
15230672 131 18342736304542341371
15361156 5 17822295664920227725
15419008 91 18129361796775249536
15510800 12 17060068055227420742
21223535 225 17168145598366898724
22164985 6 18343869909678197376
3383291 50 17131838685368517702
392239 28 13110965322946096530
4107672 100 18335700520739994757
4169191 19 15647052655696409456
42767 23 18410857655700520850
48014 12 18412830170222321407
484985 159 17846788425449587131
6086070 43 18410012118305989784

> <PUBCHEM_SHAPE_MULTIPOLES>
705.5
29.46
4.37
2.27
54.55
2.35
-0.51
12.59
15.12
-14.46
3.26
0.38
-0.8
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1498.959

> <PUBCHEM_SHAPE_VOLUME>
394.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3883
  -OEChem-09031415193D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.3874   -1.1002    0.9641 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.0313    2.5202    0.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.8860   -0.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    1.4396    1.3505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -0.1001    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -2.5915    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.8320    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.7106   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -2.3469   -1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.6308   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -1.1198   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.3249    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.3583    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.0144    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.9403   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.8267    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.0247    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -0.0278    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.0877   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.9492   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.8014   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241    0.9836   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    1.9555   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    0.2256   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.5270    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.4523   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.0826   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -1.6406    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4637    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.7175   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9790    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.7832    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -2.5153   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    2.7089   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -3.7906   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    1.0131   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    2.7291   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.3266   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.5743   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  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 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  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
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  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 22  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 23  1  0  0  0  0
 20 34  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 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3883

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.3
10 0.34
11 0.17
12 -0.14
13 0.2
14 -0.15
15 0.23
16 0.08
17 0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.28
25 1.02
28 0.27
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.36
6 -0.5
7 0.03
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 acceptor
3 7 8 13 cation
5 7 8 13 14 15 rings
6 14 15 18 20 22 23 rings
6 9 11 12 16 19 21 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>
00000F2B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2931

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620105225180024
10411042 1 17766002701900046278
10595046 47 18130786720978861439
10835480 77 18337951199873475989
11719270 70 18343015571947955786
12236239 1 16200148747529329715
12403259 118 18116993493584383108
12403259 415 18335430023868659803
13402501 40 18335137583677107069
13911987 19 17632580448675532655
14556957 393 16702035187549962377
14840074 17 17346595253766731045
15475509 35 16661194829665306578
15961568 22 18261112962968070140
16079462 125 18261107452861879053
17980427 23 18041561467626588662
18335252 114 18202001019773995140
18335252 98 18341898519995639139
18608769 82 18337957900275509667
20157964 124 18342176631094870799
20281389 69 18186238411649422137
21033648 29 18113626647198895499
21033650 10 14476697290657135595
21150785 3 13542463194295769544
21315764 268 18114739313615271093
21859007 373 17314217878949499765
220451 1 16988839459092924415
23035841 295 12175621772387563367
23081809 10 16845292675420907915
23559900 14 18338521811716302327
23569943 247 9943537297442943549
2838139 119 18337382833396400292
2916195 48 18261111851103575283
335352 9 18272939306970030446
3411729 13 18407758132385338970
34797466 226 18059298665063087391
4073 2 18187089472425859395
4340502 62 17603583028537367194
5104073 3 18187370878830312451
59682541 52 16128384753260867052

> <PUBCHEM_SHAPE_MULTIPOLES>
469.83
19.44
2.62
1.02
4.88
0.39
0.03
-14.73
-0.46
-2.94
-0.48
0.08
0.13
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.363

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3767
  -OEChem-09031415193D

 17 17  0     0  0  0  0  0  0999 V2000
    1.8074   -1.4510    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.7510   -0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.2716   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.6185   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -0.1299    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -1.2013   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.1419    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.3392    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.9500   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.2884    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -2.2084   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    2.0119    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.7512   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.2585    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.6434   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.8490   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.3490    0.3893 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 15  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3767

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.37
16 0.36
17 0.36
2 -0.42
3 -0.62
4 -0.73
5 0.09
6 -0.15
7 -0.15
8 0.54
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 3 5 6 7 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>
3

> <PUBCHEM_CONFORMER_ID>
00000EB700000001

> <PUBCHEM_MMFF94_ENERGY>
26.1081

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.877

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412262869529787020
12932764 1 17561073722257152675
14325111 11 18411138000262173024
14390081 3 18341611533689313584
15775835 57 18410017597913651217
16945 1 18340198691375527153
20871998 184 18059297681352273607
21040471 1 18198901414220697465
23552423 10 18263923250311258083
29004967 10 16081090359365120783
369184 2 15936404554819330705
5084963 1 18127684929276901275

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
4.33
1.44
0.62
2.29
0.07
-0.01
-0.6
0.34
-0.28
-0.06
0
0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.804

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3760
  -OEChem-09031415193D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.2210   -0.9694   -2.7301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.3636    0.3615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    0.5197   -2.0282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    3.0424    1.2849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.2224    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -3.0521    0.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -4.4332   -0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -1.1962   -0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3602   -2.4070    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -0.5635   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8771   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.4205   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.1108    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    1.8654   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.7394    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -4.0678   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.1755   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.4850    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    0.6283    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.6094    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    1.7651   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.8823    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    2.6841   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.8011    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    3.7021    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -1.5561   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -2.1172    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -3.1706    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    1.3806   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.5309   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.1994    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -1.9587    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -4.5017   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.2881   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.8362    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -3.6834    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    2.6208   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    4.6005    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    4.4176    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  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
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  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
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3760

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.14
11 0.42
12 0.18
13 -0.15
14 -0.14
15 -0.3
16 0.04
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.08
21 0.18
22 0.18
23 -0.15
24 -0.15
25 -0.15
3 -0.18
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 -0.18
5 -0.56
6 0.05
7 -0.57
8 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
3 6 7 16 cation
5 6 7 15 16 20 rings
6 10 12 13 17 18 19 rings
6 14 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
00000EB000000001

> <PUBCHEM_MMFF94_ENERGY>
59.4332

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18041862690994496029
10675989 125 18341623624123336248
1100329 8 18410292540930959010
12173636 292 18049443944027231229
12788726 201 17689736167990352174
13140716 1 18335703909548345010
133893 2 17898535822733526155
13681431 1 18190446173908455690
13878862 14 18116696436767828717
14081887 123 17041755968524470528
14856354 85 15865752270345609768
14955137 171 18195812864742440759
17913733 40 18265914599603627411
17980427 26 18341601659491123965
1813 80 17911240520626226495
18785283 64 18187087243379523571
21033648 29 18123754415837476225
21041028 32 18050005489510470389
21120745 212 17618515276947744926
21304303 282 17404824495629427391
21344244 78 18198330759386052809
22907989 373 17038944508248827404
23419403 2 17750506283031395919
23558518 356 17765994287119278445
23559900 14 18264201419043976491
3187 122 17685467885721463706
376196 1 17701536448960375680
5265222 85 17898310513650768700
5385378 56 18409738356847663481
59755656 520 18121497126843751877
6443956 14 18192142694748959306
7471813 234 18125149451495245541
81228 2 17181361509168743346
9925002 15 17546459881716710092
9981440 41 18194112147871071465

> <PUBCHEM_SHAPE_MULTIPOLES>
506.14
8.01
5.96
1.7
8.7
4.7
-0.95
-5.68
-0.6
-8.52
2.31
0.39
0.19
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.352

> <PUBCHEM_SHAPE_VOLUME>
291.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3634
  -OEChem-09031415193D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.6888    0.9843    0.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.8154   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    4.2405   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.4126   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.0832   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.8553   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.3489   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.8191   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.4091   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.3660    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -1.5594   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.3728    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.7246    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.0437   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    2.1705    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.5954    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.1245    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -0.7841    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -2.3890   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.8956    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.8162    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -2.9928    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -1.3883    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -3.5778    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072   -2.7749    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.5334    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.3949   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.0072   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8990    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0735   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -1.2244   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -2.1975    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2804    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.1963    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.5441    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    4.1754    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -3.0023   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.7656   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -3.0848   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.1142    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.3634    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    1.6596    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    3.5401    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    4.6798    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -3.6487    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.7841    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -4.6580    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -3.2244    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    4.9676   -1.0273 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 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 49  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  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  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  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 20  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 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  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
 22 24  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 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3634

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
10 0.1
11 0.27
12 0.27
13 -0.14
14 0.4
15 -0.15
16 0.09
17 -0.15
18 0.1
2 -0.57
21 0.42
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
30 0.4
35 0.15
36 0.15
4 -0.81
45 0.15
46 0.15
47 0.15
48 0.15
49 0.4
5 -0.87
6 0.27
7 0.37
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 5 donor
6 1 9 10 14 16 18 rings
6 16 18 22 23 24 25 rings
6 8 9 10 13 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>
4

> <PUBCHEM_CONFORMER_ID>
00000E3200000001

> <PUBCHEM_MMFF94_ENERGY>
83.6528

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269256990836039986
10411042 1 18338237201597893459
1100329 8 18411142433470724257
11056379 131 18337394842013832676
12107183 9 18269289001180025627
12293681 160 17697863783808128473
12516196 113 18339642360104313738
12788726 201 18262533588136168326
13009979 54 18041575727234099861
13140716 1 18341055224298884913
138480 1 15815937268155904997
14790565 3 17619350909774269585
14866123 147 18340212891080700993
15042514 8 18411142433106265921
15131766 46 15480674676240100104
15230672 131 17759812447003426446
15250474 111 18116145576815055482
15927050 60 18051975814738049607
16087824 20 18337108961836143085
17492 89 18411420601464762334
17844677 252 18411143511575476480
19958102 18 18118960287346408910
21236236 1 18342455898400349505
21267235 1 18337399326012976483
21478907 32 18410014381341777657
22122407 14 15769776848889973761
2297311 6 18412554210378887518
23557571 272 18271814471534322180
23559900 14 18339915017328426137
255183 313 18196108668120428697
3004659 81 18113902714827851822
3103668 31 18261105245977098973
335352 9 18410292549879407991
3421961 26 18124597741007085881
3882209 13 16903523128998398406
4073 2 18340487760640498114
4409770 3 18262512599185218797
5104073 3 18272646806516735690
59755656 215 18338235959935821775
77188 2 18193840568720997837
7970288 3 18267022936852119455

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
14.12
4.8
0.85
25.7
2.6
-0.05
-9.79
1.61
-6.56
-0.62
0.88
-0.01
2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.743

> <PUBCHEM_SHAPE_VOLUME>
280.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3627
  -OEChem-09031415193D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.5377   -4.5179   -0.2366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    0.3336   -0.3754 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1040   -0.9101    0.0675 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9531    1.4554   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.4016    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6540   -0.9991   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.2193    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -1.1380   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.5059    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8458    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    1.6744    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -1.4617   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.8700   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.9156    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    2.1958    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    2.2696   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.0131   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.0589    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    3.3626    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    3.4366   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -3.1077   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    3.9830   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    2.3614    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.7422   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.4372    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.7154   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.3389    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    0.6926    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.2009    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -2.1760   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -0.5082   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    1.0665   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.5743    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -1.3350    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -0.9855   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -2.5397   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.0544   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.8853    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.7190    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.8590   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -2.0395   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.9016    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    3.7877    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.9171   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    4.8908   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  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 10  1  0  0  0  0
  5 11  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  9  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 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  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 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  1  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 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  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
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3627

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.14
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
21 0.18
22 -0.15
3 -0.81
37 0.15
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
5 0.56
6 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 10 13 14 17 18 21 rings
6 11 15 16 19 20 22 rings
7 2 3 4 6 7 8 9 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>
00000E2B00000001

> <PUBCHEM_MMFF94_ENERGY>
76.6582

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266462203112145038
1100329 8 18337673126700598817
11045515 52 18192146216706642063
11101153 10 18191877936587325116
11578080 2 16557316410645020867
116883 192 18410572924389546228
121448 382 18124853708410909061
12403259 226 18270960262684754386
12500047 106 18265616468769998804
12549972 3 17774703291690636016
12553582 1 17976279133032202530
12643181 29 17980768139395371542
12730499 353 17616539454500695661
12788726 201 18336255799549626547
13004483 165 18268422602263575506
13134695 92 17836922670152221431
13140716 1 18339930427655272859
13540713 4 18131066031545152184
13681431 1 17832147503810897081
13690498 29 18270420359784534270
138480 1 16320903410180321535
13911987 19 17179703952851895748
13955234 65 17114670069215013307
14178342 30 18336535050424043026
14223421 5 18269549593619378856
14790565 3 17547296606097911288
14866123 147 18339080372033825323
14955137 171 17330842829632063536
15042514 8 18410863178743763547
15309172 13 17977108959242310528
15927050 60 18050570642677574414
17539 30 18411695491481102943
1813 80 17983314895016763119
18785283 64 17110439144059987875
19591789 44 18049726213509555507
20600515 1 17679284523978133084
20739085 24 17981070787452692051
21033648 29 18051122602263424736
21049683 271 17467917814516276213
21120745 212 18122651558324369668
21304303 282 17759757590846801749
21478907 32 18410292549019792059
21524375 3 18047199548536879633
2255824 54 17187005839335545879
23419403 2 17697008686036707233
23526113 38 17682391803984114611
23557571 272 18265600147482875832
23558518 356 18334579057724220848
23559900 14 18339632426182055018
283562 15 18335697295335788402
3091708 16 9202529140556736489
3380486 145 17625230363255801462
350125 39 18266465308446918009
3729539 64 17187585844857885990
3886686 26 17833509502929575714
59025328 239 17269440495315073495
59755656 520 18124595280075559180
6442390 28 18195254308598306361
6443956 14 17978508964256954187
6669772 16 17693661420122246894
7164475 11 18336830900345193220
7364860 26 17256805023763258657
7399639 24 17985253321769654552
77188 2 18122627420734077781
81228 2 18336266829110025537
9709674 26 18343581824572673398
9925002 15 18189355578722801733
9981440 41 16910820394408424312

> <PUBCHEM_SHAPE_MULTIPOLES>
444.66
7.14
5.76
1.14
10.16
1.81
0.03
-6.19
-0.46
-8.35
-0.27
-0.31
0.37
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.542

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3607
  -OEChem-09031415193D

 69 69  0     1  0  0  0  0  0999 V2000
   -1.1064   -1.1206    0.2665 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3186   -0.9096    0.1091 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2306   -3.9408   -1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -2.5557   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.4423   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.2242   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.8793    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.0139    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.5966    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.4413    1.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6997   -0.1222   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0185   -1.6304   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    1.3426    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.1213   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.5415    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    0.1691    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.9608   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.4085   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -0.3038    3.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9824    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    1.8357   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.5714   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544    1.4816   -2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8476   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -2.5947   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -3.2319    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -3.0032    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.2383   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -1.6017    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.1202    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -1.4590    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -1.6107    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.1994    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -1.4680    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.8837    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.9304   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -1.7293   -3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -1.8741   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.5752   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.3644   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    2.3750    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.3214   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.8814   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -4.5801   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -4.1957   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.5891    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    0.2237    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    0.4091    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.0422    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    1.0389    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.0832   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.7202    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2235    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.3730    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.0672    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.1063    4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.1269    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554   -0.7708    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -1.9171    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.7131   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    2.8915   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    3.3184   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    3.7460   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.6309   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    2.1149   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373    0.4375   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    5.1453    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.6658   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    4.7149    0.5353 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  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 44  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
  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 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 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  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
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3607

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.81
2 -0.81
3 -0.99
4 0.27
44 0.36
45 0.36
5 0.27
6 0.27
7 0.54
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 cation
1 19 hydrophobe
1 2 cation
1 20 hydrophobe
1 23 hydrophobe
1 24 hydrophobe
1 3 cation
1 3 donor
5 10 13 15 17 21 hydrophobe
5 11 14 16 18 22 hydrophobe
6 1 2 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00000E1700000001

> <PUBCHEM_MMFF94_ENERGY>
23.4993

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 16877656842901974698
11582403 64 17677874765905052727
11725454 13 17749941168820392303
12549972 3 16300879495985360792
12788726 201 17483404405913885182
12892183 10 16951140589246270586
13402501 40 17823124649432582997
13583140 156 17967256385969437899
14289585 56 17769100046832600100
14957384 54 18261103106228361744
21475661 188 17894622656265186461
21860390 5 18192707852115228341
22907989 373 17557991928814460079
238 59 18340195311510942253
2838139 119 18115288009078769381
5252454 2 17907036297473317176
633830 44 17274280347715743058
7615 1 18053093214983617650

> <PUBCHEM_SHAPE_MULTIPOLES>
478.97
10.4
4.42
2.85
0.81
3.61
-1.24
6.05
-1.64
-3.48
2.76
4.69
-0.86
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.954

> <PUBCHEM_SHAPE_VOLUME>
296

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3455
  -OEChem-09031415193D

 65 68  0     0  0  0  0  0  0999 V2000
   -8.6280   -3.4349   -0.6568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    5.1463   -0.7205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.8194   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.2165    0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -0.6883    0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.0864    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -1.1937    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.7214    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -1.5583    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190    0.5636    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.0358   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    0.1275    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -0.4729    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    0.5020    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -0.3202    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    0.0449    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.1564    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    1.1470    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733   -1.2204    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889    0.8867   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -1.8164   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    1.6524   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116   -1.2662    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    1.9926    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0775   -1.6436   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0931    0.4634   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373   -0.8019   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -2.5863   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    3.0035   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -2.0359    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    3.3436    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5445   -2.6960   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    3.8490   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1315    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.0185    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.4084    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8512    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    0.9347   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    1.3866    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -2.6034    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.4903   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    1.6533    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.1399    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.7057   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -2.1267   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -0.9559    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.5983   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -0.9042    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    0.6147    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    1.5880    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.0594    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.4159    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447   -1.8860    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    1.8738   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -1.7387   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.0134   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.7615    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.6150    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5010   -2.6289   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288    1.1184   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4969   -1.1316   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -3.0987   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    3.3971   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -2.1222    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    4.0025    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  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 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  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
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  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 53  1  0  0  0  0
 20 26  2  0  0  0  0
 20 54  1  0  0  0  0
 21 28  1  0  0  0  0
 21 55  1  0  0  0  0
 22 29  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  2  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 32  2  0  0  0  0
 28 62  1  0  0  0  0
 29 33  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3455

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.27
11 0.27
13 0.28
14 0.14
15 0.57
16 -0.14
17 -0.14
18 -0.14
19 -0.15
2 -0.19
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 -0.56
30 -0.15
31 -0.15
32 0.19
33 0.19
4 -0.81
5 -0.81
53 0.15
54 0.15
55 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
63 0.15
64 0.15
65 0.15
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 5 cation
6 16 19 20 25 26 27 rings
6 17 21 23 28 30 32 rings
6 18 22 24 29 31 33 rings
6 4 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00000D7F00000001

> <PUBCHEM_MMFF94_ENERGY>
74.8042

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
11101153 10 18262519320640589085
11135926 11 15697999622154487604
11315181 36 14056715743215502663
12082328 90 18409446977728673822
12104220 1 18260269677148205355
12522641 33 12973877106037863456
12539745 222 18060423530214874489
14118638 360 18187357714444735731
14279260 333 15626236701343712531
15461852 350 18335417980405640286
15554971 5 17676482831766155512
1577012 14 18040994000026636272
16989713 51 18130778006290024895
17686467 74 18040998492003524721
21792961 116 17561082484069480219
21927370 108 18261961847255163201
232437 2 18131637803335571294
283562 15 18261666014266384179
335507 130 18342179989922963366
3711267 37 16298396760549794180
4353968 344 18412539916732942895
6126387 218 8358261436604082238
6523845 18 17060335249432863847
6691757 9 16370734724797800186
6703917 75 18113623400146240858
9953998 17 10303815380131719562

> <PUBCHEM_SHAPE_MULTIPOLES>
648.75
36.97
3.98
1.24
88.99
4.11
-0.18
-15.49
-8.57
-14.41
-1.19
0.13
0.16
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1374.296

> <PUBCHEM_SHAPE_VOLUME>
363.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3442
  -OEChem-09031415193D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.8158    1.3126    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9295    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.1248   -0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.0089    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1090   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.0525   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.1170   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.2106    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.3084   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.0621   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.2847   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -0.0535    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.0306    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.8384    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.9170    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.0236   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7218   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -0.8674   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.8883   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.6252    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    1.1399    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.2377    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -2.2575   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    2.0221   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.2126    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    1.3572    0.5599 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 13  2  0  0  0  0
  3 10  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 10  2  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 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 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3442

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.16
11 -0.15
12 0.4
13 0.63
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.62
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 1 2 13 anion
6 3 7 9 10 11 12 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>
00000D7200000001

> <PUBCHEM_MMFF94_ENERGY>
24.1083

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18040433304240169268
11132069 177 18412550894220763517
11401426 45 18410853257321596661
114248 4 8430311347150901650
12119455 92 17275101713256249646
12251169 10 18410009961994289100
124424 183 17458062677374988021
13214271 11 18343018887356337573
13675066 3 18409733954268463550
13690532 89 16153706527148798922
14943859 89 16774076271891241806
15048467 5 14045750305008771195
15219456 202 18059581235034873406
16945 1 18337126617464969583
17846911 113 18343584031869319740
17870717 6 10665222597566499176
187816 3 9871750204290916854
19026448 4 17131846334540981167
19026448 5 16298681550265381935
200 152 14634865349484045452
20374829 77 11097850804991306008
20645464 45 18131635594687964710
20645477 56 17989483039800920644
20645477 70 13479125775643808432
20871999 31 9079125461793557938
21119208 17 11384114154972704394
21293036 1 10519985958927182822
22485316 2 13262397782548442672
22926399 37 14836403653322947610
23402539 116 18341604936814589687
23402655 69 11095898033411480627
23532345 42 18410020939556177582
23559900 14 18270418091930856846
2748010 2 18048047272276071951
42 15 18040152903485122698
449060 50 17346602984390917190

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.12
1.2
0.89
7.23
0.04
-0.03
-0.95
-3.73
-0.91
0.04
0.6
-0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.958

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3396
  -OEChem-09031415193D

 66 70  0     1  0  0  0  0  0999 V2000
   -3.1798    3.3759   -3.9442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -4.3594    0.5724 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    2.9173    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -0.3226   -0.3767 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1347    1.2038    1.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.4931   -0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.6741    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.1831    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    1.1665   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    1.0263    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.9422    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    1.8506    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.1839   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    1.9084    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -1.5945   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0135    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    0.6223    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.6803    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -2.1281   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.4384   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    1.4111   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.6877    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -3.4065   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -3.7169   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -4.2009   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    2.7702   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.7607    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.6899   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.8036    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    3.4390   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -2.0116    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.3588   -2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.0544    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    2.7334   -2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -3.1584    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.1828    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.8556    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.3389   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.8089   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.9953    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.5054    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.0927    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    2.9383    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    0.2778   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -0.4059   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.3609    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.9135    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.1066   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.5026    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.6730    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.0192    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.1329    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.2520    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.5643    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -2.1097   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.7840   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -4.3360   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -5.1963   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    3.3287    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    0.1269    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.3725   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -1.7669    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5090   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -2.0930    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.8112   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -3.9474    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  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 48  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 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 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
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  2  0  0  0  0
 20 55  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 32  2  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 30 63  1  0  0  0  0
 31 35  2  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3396

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.27
11 0.27
12 0.57
13 0.67
14 0.27
15 0.1
18 0.29
19 -0.15
2 -0.19
20 -0.15
21 -0.14
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 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.19
35 0.19
4 -0.84
48 0.37
5 -0.81
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
5 4 6 7 12 13 rings
6 15 19 20 23 24 25 rings
6 21 26 28 30 32 34 rings
6 22 27 29 31 33 35 rings
6 5 7 8 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
00000D4400000001

> <PUBCHEM_MMFF94_ENERGY>
104.0035

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17916325865869570465
10842077 115 18195497377512855621
10928967 22 17132105849397601076
10974685 15 17894922818961269282
11135926 11 18131627894576747312
11227688 84 17917423228942858452
11377469 6 16844749598059840992
11434127 23 18041558143643323086
12633257 1 14549022086788483504
12788726 201 17241589754631256985
13402501 40 18198912585172841091
1361 87 18054239721711543894
14092694 8 18041295338652532184
14251757 17 18337111146644655194
14480069 147 18059857233727749919
14556957 393 16153695549428791911
14910302 57 18408326562426431247
15392192 29 17340144247300865046
15448158 6 17845096353763067895
15537594 2 17060340751217307248
16067690 210 16082805541849511526
17909252 39 17917443003579477522
18365409 1 15889969245901490037
19319366 153 17845934164701448680
19958102 18 18261388885236952863
21033650 10 17169000980186149376
21315759 227 18342741780198284690
22393880 68 18188774938041219762
235170 7 18334012791739763144
32027 91 18051411765305071274
3882209 13 16822200500239409454
4394409 98 17179671564118368211
46194498 28 18261680371477053500
497634 4 18340495555479263337
508706 21 18261669286234930687
613672 6 17913199859306038434
6376802 90 18264765467918532160
6700243 42 18259983769137035997

> <PUBCHEM_SHAPE_MULTIPOLES>
684.92
13.99
5.47
2.85
2.42
4.74
1.55
6.68
2.24
-1.5
1.9
-1.96
-2.61
6.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1485.75

> <PUBCHEM_SHAPE_VOLUME>
373.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3386
  -OEChem-09031415193D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.2489   -0.7521   -0.5604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -0.2326    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    1.3340    0.0532 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.5594   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.4020   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.2582    0.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0921    1.1338    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.2259    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.6305    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8912   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.8928    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.4627   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -3.2615   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2630    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.4234   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.2454    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.2602   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -3.9473    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    4.8307    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.5240   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.1448    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    0.1523    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.4993    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.8655    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.9177   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    2.9008   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.8564    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3792   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -1.3685    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    3.1621   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.7935   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -3.7970    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.0365   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    1.9537    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.0139    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    5.3862   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    5.1294    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    5.1274   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -1.2181   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.7624    1.4690 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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  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 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 10  2  0  0  0  0
  8 11  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  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  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
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3386

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 0.27
2 -0.34
20 -0.15
21 -0.15
22 1.16
28 0.15
29 0.15
3 -0.34
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.36
40 0.15
5 -0.9
6 0.42
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 cation
1 5 donor
6 12 15 16 17 20 21 rings
6 8 10 11 13 14 18 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>
00000D3A00000002

> <PUBCHEM_MMFF94_ENERGY>
54.3998

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18267018538773492221
11405975 8 18265616481723842913
12107183 9 17837497354278257033
12293681 160 17630056081510841560
12553582 1 18197208140618680190
12644460 14 18342465815421631835
12788726 201 17254293224030992938
13140716 1 18263921206439198386
13533116 47 18335427829419647811
13583140 156 18262511490677247405
13955234 65 18409453582971565874
14790565 3 18123752216592518204
14955137 171 18410852123920040738
15142526 21 17981602976824102200
15842332 3 17916847110899276591
1813 80 18053947251692303854
19784866 34 18268145555382381268
20600515 1 17552921724491071816
20645477 70 18336820910304107711
20832881 197 17899419684232406731
21049683 118 17836058432606967296
21344244 78 18128802067360958905
21421861 104 18341052921494411024
2255824 54 18412542115877303060
23557571 272 16515674516508624125
23559900 14 18338796706760365315
23566358 27 18341895194873157942
23845131 108 18119522395433596154
3091708 16 9328643120310613060
31174 14 18335134237759972438
3178227 256 18336273413975281576
3286 77 17897163528931856659
394222 165 18271526489413191074
458136 41 18337952397884125084
474 4 18338796844231532504
5104073 3 18338526249060597841
59755656 520 18121213449308947932
621550 34 18187921819876118077
633830 44 18199186368369351524
7097593 13 18200585887240404346
7364860 26 18413108338490295964
77188 2 18122342372740163740
81228 2 17042023682594775996
8988823 20 18336819815213885559
9709674 26 18335987484827470795
9841814 1 18265615390353815146
9999458 23 18410014364520598684

> <PUBCHEM_SHAPE_MULTIPOLES>
420.08
9.31
5.06
1.18
14.4
2.67
-0.08
2.59
-1.44
-11.28
-0.27
0.06
-0.74
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.438

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3374
  -OEChem-09031415193D

 31 33  0     1  0  0  0  0  0999 V2000
   -3.2560    3.0859   -0.2159 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.3970   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.2594    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.7833   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.3372    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.6948    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8028   -2.7296    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.7382    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.2302    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.3787    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.0756   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.2140   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -1.1208    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.7456    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0676    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.2786   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    2.1918   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.0219   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1034    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -3.3693    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -2.4813    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -3.7396    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.6802    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0782   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.2870   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -4.2114   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.5537   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.0439    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.6299    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    3.1966   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    1.3204    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  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 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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 10  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  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  2  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 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3374

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.14
11 0.09
13 -0.05
14 -0.15
15 0.03
16 0.47
17 -0.15
18 0.19
19 0.71
2 -0.57
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.57
6 0.37
8 0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 15 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 19 anion
6 5 6 7 8 9 10 rings
6 5 9 11 13 15 16 rings
6 9 10 11 14 17 18 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>
00000D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1814

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.139

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268687542697301000
10411042 1 17905328785916803074
10493431 412 18267872692121028513
10608611 8 18341047505999813912
10967382 1 18049441439781709681
11578080 2 16986298645822664723
12173636 292 18410570673821616436
12553582 1 17545606011942582038
12730499 353 17828761743144331821
13140716 1 18048316940013269354
13380535 76 18265893562500239871
13583140 156 14476697298709103486
138480 1 16968575184461353387
14178342 30 18262783169039212776
14223421 5 18124312963517431872
14790565 3 18122078511056257628
15309172 13 18338524014770560441
15442244 35 18408320012701518706
16752209 62 18409722976068304299
16945 1 18335143110972488731
17804303 29 18411144670678660608
193761 8 18121501512000280900
19591789 44 18121221974053703858
20510252 161 18342740744878798289
20871998 184 18341899652843391631
21041028 32 17902238037208276483
21524375 3 18337104540985077127
22182313 1 18270418086945143326
23184049 29 18193274319936787304
2334 1 17761212519671513970
23388829 49 17116351217760435079
23402539 116 18199742712678973447
23419403 2 14689717909914070447
23558518 356 18187930641854669976
23559900 14 18341895135629461982
238 59 17177673820479000717
25 1 18122059806367305125
257057 1 17693084584465249279
2748010 2 18339370638707961126
3071541 12 17619631276611974729
3084891 72 18197494013694135896
3091708 16 9199438396370465625
335352 9 18265614273804334012
34934 24 17762335116906683555
350125 39 18409458006951949913
352729 6 18338802221203175624
5104073 3 18410854378477146048
54173680 148 18336267962902237794
559249 180 18263924350772575130
5939293 188 16969979265147130131
6992083 37 17838634588155692787
7364860 26 17692811493211855463
81228 2 18191576660750452849
84936 182 17695616364591715577
8809292 202 18408326604938286914
9709674 26 18341896316191684510

> <PUBCHEM_SHAPE_MULTIPOLES>
361.15
5.55
3.71
0.76
5.1
0.46
0.08
-1.41
-0.34
-2.81
0.5
-0.1
0.41
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.159

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3372
  -OEChem-09031415193D

 56 59  0     0  0  0  0  0  0999 V2000
    4.7264   -1.7160    0.3908 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    4.8643    0.6196 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    4.3454   -1.1054 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    4.1006    0.8983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801    0.5687    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.2513   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -0.2312    0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.9366   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.8789    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    0.5904   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.5684    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    0.8997   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.0472   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.3403   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417    0.0657    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.6132   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791    0.3012    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.1393   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.2910   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.0888    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -2.7600    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4761   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.2196   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    2.5354    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.9812    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -4.1026    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    2.2880    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.5518    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -4.9944    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    3.9326    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.7967   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.0779    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    1.4766   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.2281   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714    0.2513    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -1.4538    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    1.8157   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    1.1028   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.8987   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    0.8168   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.5037   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -1.1870   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -0.7767    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.9345    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.4266   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.2418   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    1.1731   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2174   -0.5791   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.7401   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.9659   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.8066    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -4.4685    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.0943    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8601    0.6981    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -5.2412   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -6.0292    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 54  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 11  1  0  0  0  0
  7 12  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 19  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 14  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
 14 41  1  0  0  0  0
 14 42  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 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  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3372

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.2
10 0.27
11 0.27
12 0.27
13 0.27
15 0.27
16 0.37
17 0.28
18 0.1
19 0.1
2 -0.34
20 0.1
21 0.1
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
4 -0.34
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.81
7 -0.81
8 -0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 5 donor
1 6 cation
1 7 cation
1 8 cation
6 1 8 18 19 20 21 rings
6 18 20 22 24 25 27 rings
6 19 21 23 26 28 29 rings
6 6 7 9 10 11 12 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>
00000D2C00000001

> <PUBCHEM_MMFF94_ENERGY>
81.6168

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18270668862460336855
10165383 225 18260556645392998798
10411042 1 18051132485004264958
10816530 23 18048316935686465570
1100329 8 18267010847483460592
11505856 67 17040086900983424989
13533116 47 18336271137574276275
13583140 156 18336535024359009503
13785724 45 17983585099920265255
13955234 65 18409726248933792707
14400156 188 18335143033912036954
14565420 104 18341610477174682315
15475509 84 17761768469213416638
15483637 11 18050283661500094781
15950262 2 15623658480284411570
19319366 153 18272646900293826537
19427546 62 18338518663230805339
1979834 28 18187086169648158669
21049683 271 18188780435905626030
21130935 74 18335711499636895555
21344244 78 18199737055689736130
21792934 111 18113903724751951269
22033318 11 17771366192412450209
22122407 14 18129958853237820825
23559900 14 18336257951776471919
23845131 108 18192427691451620906
3178227 256 18408038507865992722
394071 54 18271814493009463643
4058900 60 18267039425236440936
4144715 1 18260836952080809433
5104073 3 18265617572798179057
57527573 199 17271701061679236552
57816373 69 18269277855476733215
68570916 9 18271807952491618775
86090 222 17531537486035598131
8988823 20 18410578349540246775
9777508 108 17905885134847745178
9896288 288 17257924327255001840

> <PUBCHEM_SHAPE_MULTIPOLES>
578.6
16.2
6.3
1.16
48.56
0.93
0.23
2.36
-6.23
-13.12
-1.2
0.96
0.18
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.434

> <PUBCHEM_SHAPE_VOLUME>
329.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3336
  -OEChem-09031415193D

 49 51  0     1  0  0  0  0  0999 V2000
   -1.5984    2.3597   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.4111   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.4889   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.3132   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6155   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.0173   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    2.2006   -0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5440    0.8611   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    3.3655    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.1963   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.6438    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.2118    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.6392   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    0.3028    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.2292   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.3827   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.9520    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.3982    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.9473   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    0.9836    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -3.6036    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.9301    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -1.0037   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -1.5834    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.5611   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    1.4326    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    2.4888   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3194   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.3685   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    2.2562   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    3.2745   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    3.2840   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    4.3259   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    3.3898    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -0.2736   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1660    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.5326    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.1400   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.7976    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    0.6735   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    0.0592   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -3.4613    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.8619    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.4546   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.1275    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.6215    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.3790    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.5123   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -2.5427    1.0117 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 31  1  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
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  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 30  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  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 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
 12 37  1  0  0  0  0
 13 19  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 15 23  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 20  1  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 45  1  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
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3336

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
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
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
31 0.36
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
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.14
6 -0.14
7 0.41
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 5 10 12 16 18 20 rings
6 6 11 13 17 19 21 rings
6 8 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
00000D0800000001

> <PUBCHEM_MMFF94_ENERGY>
70.1583

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17978766207318630794
10366900 7 18412536613950753249
10616163 171 18408890607665201829
1100329 8 18122058964469117757
11488393 25 17772485503460055014
12422481 6 18264190445233944562
12596602 18 16951127412413207048
12788726 201 17901673992481163334
12839892 36 18261099752001328770
12930653 34 18339081493136080677
13140716 1 17976538639145543106
13402501 40 18411140281438414131
14178342 30 18262527996168429013
14251751 93 18343582957953416247
14787075 74 18059570364309428480
14790565 3 18336270123751251564
14866123 147 18338505448318367530
17349148 13 17676214579928567341
17980427 23 17530977885697575772
18681886 176 18260269689732660428
19591789 44 18339080389587928934
20028762 73 18199468942409550351
20197701 30 18412259536962290818
20261772 1 18340207504553570366
20681651 13 18200595774951608361
21033648 29 18201707471075029864
22393880 68 18268998583036451365
22956985 138 17752759139676737074
23559900 14 17907568138819766859
392239 28 18342739671332159529
463206 1 18121500426328616623
469060 322 17970325204727516591
474229 33 18409730690035094974
5104073 3 18338799992115065233
5309563 4 18265340693594990571
59755656 215 18408318870282721325
6442390 28 18411136940022423054
81228 2 18050268560863586716
9709674 26 18194122911259483663
9981440 41 18260268538522962203

> <PUBCHEM_SHAPE_MULTIPOLES>
488.93
11.5
3.62
1.27
3.05
1.59
-0.16
-4.85
-1.24
-1.92
-0.08
0.17
0.3
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.319

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3229
  -OEChem-09031415193D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.1154    2.6499   -0.4619 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    2.2611   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.3101    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -0.8127   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.1116    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.5684    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.4794    0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6745    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.2155   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.8073    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.1588   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    0.7905    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.3609   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.4328    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.8663   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    1.6599   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    1.9148   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.8059    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.1357   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.2162    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.0191    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -3.5675   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.0828    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.9319    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.5742   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.8492    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    0.3090    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -0.5842   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -2.1742   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    1.2155    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    1.4244   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506   -0.5400   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    2.9286   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -3.3785    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7698    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -2.1026    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -3.0580   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -3.6714   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -4.5712   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022    1.4170    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4 23  2  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  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 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 16  2  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 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  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
 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>
3229

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 0.37
11 0.27
12 0.27
13 0.41
14 0.41
15 0.09
16 0.19
17 -0.15
18 0.37
19 0.47
2 -0.57
20 -0.05
21 0.03
23 0.71
3 -0.65
32 0.36
33 0.15
36 0.15
4 -0.57
40 0.5
5 -0.84
6 -0.9
7 -0.57
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 21 anion
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 3 4 23 anion
3 7 8 14 cation
6 5 6 9 10 11 12 rings
6 7 14 15 19 20 21 rings
6 8 13 14 15 16 17 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>
00000C9D00000001

> <PUBCHEM_MMFF94_ENERGY>
66.6836

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18186800287861162315
10616163 171 18411982468669849479
10906281 52 18187948156662672753
10967382 1 18408886247693004618
1100329 8 18265330792940875714
11488393 25 17772489914302121910
11578080 2 16807843235937081159
12107183 9 17622172265395613705
12236239 1 18131633395944231881
12553582 1 18337941342764827695
12596602 18 17561365097528983721
12839892 36 18265878199513550994
13140716 1 18263649630813453099
13583140 156 14045736024374263925
13836976 161 18334297591015717542
13862211 1 18334853905545353186
14178342 30 18122613968986470192
14787075 74 18342454872108809824
14790565 3 18411141380407093053
14863182 85 18336276660490821198
15196674 1 18410292510180028240
15927050 60 17619916496552670109
17349148 13 17966969421892679441
1813 80 17603878758436446437
18681886 176 18341325686636141616
19591789 44 18339078297527204086
200 152 18413668019894697985
20028762 73 18272647982504902950
20645477 70 18335136480038966263
21054139 6 18270953648308894999
21197605 99 18193004935573525659
21267235 1 18409738369568631835
21421861 104 18044092354668225979
21673915 165 18412263921849560971
21709351 56 18335135388864130917
23402539 116 18413385449506044269
23559900 14 17834383536646937242
26918003 58 17675928707374655897
2871803 45 18334852814101206127
335352 9 18408887347220476550
33824 294 18408041788487887810
34797466 226 16558477498913353624
34934 24 18337950091755517507
350125 39 18409730668708620580
465052 167 17894634755546391890
474229 33 18409165528184364482
5104073 3 18263922133867597368
5486654 2 18339645637232614100
59755656 215 18335702693624298295
9709674 26 18263088734297965571

> <PUBCHEM_SHAPE_MULTIPOLES>
428.52
11.23
2.84
0.77
3.44
1.58
0.02
-0.63
0.73
-0.84
-0.43
0.34
0.09
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.278

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3213
  -OEChem-09031415193D

 33 36  0     0  0  0  0  0  0999 V2000
   -1.4359    1.7331   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -1.2304   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.0569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4337    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.5504    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.6270    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.7559   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.8546   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.7022   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.5315    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.1030   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0552    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6243   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.2993    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.0005   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    2.7380   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.0584   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.3013    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.9396    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -2.5596   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    3.3201    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    3.3195   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    3.6159    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    2.1144   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    2.1023    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.7037   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -2.1424   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.1585   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.3955    0.0000 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
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  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 16  1  0  0  0  0
 10 14  2  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 17  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 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3213

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.03
10 -0.15
11 0.14
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 0.16
2 -0.62
20 0.27
24 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.15
5 -0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 6 10 rings
6 2 8 9 15 16 19 rings
6 3 4 5 7 8 9 rings
6 6 10 12 14 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>
00000C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3521

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411130342573068963
10608611 8 18408881854469306349
10616163 171 18411702123169375887
10967382 1 18410573968129993414
11132069 177 18410006624314109250
11471102 20 18410289216161690901
11680986 33 18119251906925069914
11806522 49 18410011056678141085
12011746 2 18410014346939698678
12032990 46 18411984628869146086
12236239 1 17847062199206751543
12403259 226 18408598184500693317
13140716 1 18194401314812325433
13221675 6 18410854360801312775
13862211 1 18410568479156845674
14790565 3 18337681930925120004
15196674 1 18410573989451719174
15230672 131 13290806466400182755
15442244 35 18411983529188986137
15536298 74 18342738541713445376
16945 1 18266741479312636484
17804303 29 18410578396304624685
18186145 218 17676479579885165847
19591789 44 18338517568235690887
200 152 18131063844984740303
20028762 73 18129942420181853871
20645477 70 18412261714284136215
21029758 11 18412824689759343857
21267235 1 18411146822130507639
21421861 104 17753893805120434483
221490 88 18263650730488773475
2334 1 18410855451939121358
23366157 5 17969499492975361964
23402539 116 18342730819641991142
23463225 33 18409449180561586820
23558518 356 17683801390823096554
23559900 14 18340763823230727504
2748010 2 18339073800981236412
2871803 45 18335135367204593223
335352 9 18338798905878566765
34934 24 18337947866777965319
350125 39 18410016571954648041
4214541 1 18410856534271204741
5104073 3 18411419509698726393
537710 114 18409454687089643884
69090 78 18341610438330377702
7364860 26 18268992153782158416
8809292 202 18260553346325533923
9709674 26 18337394949662802451
9981440 41 17401198370901412280

> <PUBCHEM_SHAPE_MULTIPOLES>
381.05
8.22
2.54
0.61
2.11
0.34
0
-1.09
0
-0.73
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.744

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3198
  -OEChem-09031415193D

 39 41  0     1  0  0  0  0  0999 V2000
    2.6426   -0.1559   -2.6541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -3.7797    0.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -2.3560    0.4727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.4157    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    3.2036    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    5.1123   -0.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.8583   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4187    2.0481    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.3085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.6331   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.8175   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.8502    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.0607   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.4465    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.2185   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -1.8951   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.9276    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -2.4501    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    4.6373    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -2.0753    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -0.4464   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.4759    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -0.8468   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -1.8616    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.2500   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.7893    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    2.3854    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.2864   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.5151   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.4688    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    2.7854    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    4.2616   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.3039   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.3522    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    5.1760    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.5599    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.3471   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -3.2676    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.3588   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  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
  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  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
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  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
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 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
M  END
> <PUBCHEM_COMPOUND_CID>
3198

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.42
11 0.18
12 -0.15
13 -0.14
14 -0.3
15 0.04
16 -0.15
17 -0.15
18 0.18
19 0.08
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.18
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 -0.56
5 0.05
6 -0.57
7 0.42
8 0.26
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
3 5 6 15 cation
5 5 6 14 15 19 rings
6 13 20 21 22 23 24 rings
6 9 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00000C7E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0388

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17688843377527919658
121448 382 17478313245985884204
12160290 23 17770233660290007397
12293681 160 17901980700554190900
12403259 226 18334568075677578423
12553582 1 18340220616967711171
12707595 3 18410292553304372367
12788726 201 18265624190757596470
13009979 54 18189342273051008638
13052359 8 17835235641110313740
13134695 92 18339350954846489711
13140716 1 18342453690956101105
13533116 47 18191870231336893907
13583140 156 18192423298264514919
13681431 1 18270678800076039344
13878862 14 18194945556985522965
13911987 19 17900285262266985196
13955234 65 18050573134032198515
14114211 80 17109614502140085765
14251757 5 18192430775306237181
14866123 147 17618215109709411963
15042514 8 18123754158143842385
15842332 3 17826257111400551678
17868525 174 18411417345752932137
1813 80 18130517387115366287
20369508 70 18336824303149196239
20832881 197 18334574629681958835
21033648 29 16702028526414309923
21049683 271 18189059865997758276
21120745 212 18339656529465193500
21344244 78 18200582722361191483
21524375 3 17045130356308566484
22033318 11 17911838806187430339
23559900 14 18264763436762881131
23598288 3 17829917350895946120
23845131 108 17113248400521653491
266924 1 18116734936579648742
3091708 16 9426284171967136305
3380486 145 17838573981982305806
59025328 239 17555970876055592471
6086070 43 18337658764641067495
621550 5 18113332007873019135
6442390 28 17111853124444707353
6786 2 17255969390520567716
77188 2 18410290315557455920
81228 2 18127406757014289000
9841814 1 18340771554097948619

> <PUBCHEM_SHAPE_MULTIPOLES>
483.69
9.34
6.41
1.48
9.21
11.05
0.67
-15.08
-0.42
-0.77
-1.95
-1.17
-0.21
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.881

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
3117
  -OEChem-09031415193D

 36 35  0     0  0  0  0  0  0999 V2000
    0.4366    1.2142    1.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    1.8943   -0.1414 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    2.5308   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -0.3234   -2.1124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.1632    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.1810   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4383   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.3544    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4485   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.4304    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.8371   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5801    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.6279    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.4063    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    1.1106    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.3674   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.4443   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.2319    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.3027    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.2267    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.4253   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.5701   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.3597    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.9357    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.7441   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.0477   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -1.0318   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7229    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.7335    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.4744    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.6888   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.5581    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -3.5632   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.2202   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9069   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.8475    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  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  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  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 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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3117

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.3
15 0.58
16 0.58
2 -0.14
3 -0.38
4 -0.38
5 -0.66
6 -0.66
7 0.3
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <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>
00000C2D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3148

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12400797 292 18336549416752239128
12553582 1 18336538322471632610
12596599 1 18272100404212592298
12633257 1 18338510846616946211
12932764 1 18040990735160439957
14251739 40 13470130609932960773
14251745 187 17829325035882032538
15375462 189 18186800253406264386
16752209 62 18056476149858271281
18186145 218 18334572455821475020
18522851 12 18260265239681876443
19422 9 18271811279878002181
20442098 301 17986383597667948759
20645477 70 18269826674538266063
23559900 14 17987808397270706663
23598291 2 18411705412808434613
351380 180 13973678374248572969
58051976 378 18048311446929653284

> <PUBCHEM_SHAPE_MULTIPOLES>
334.71
7.4
2.56
1.82
2.22
0.06
0.08
-0.85
0.12
0.2
-0.34
-1.18
-0.74
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.367

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2993
  -OEChem-09031415193D

 74 77  0     0  0  0  0  0  0999 V2000
    6.9190   -0.5312    0.6500 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.8995   -0.4892   -0.6655 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.5436   -1.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5758   -0.7075    1.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.7320    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.6609   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.7220   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.7077    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.7192    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -0.5911   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -0.6843    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.5356   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -0.6002    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -0.4850   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    0.6635    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4809    0.6734   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292   -1.6948    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543   -1.6845   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    0.7031   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    0.6430    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610   -1.7149   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6810   -1.7733    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3508   -0.5078   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3240   -0.6015    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.8479    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558    1.8934   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -2.9805    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -2.9312   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503    1.9502   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3365    1.8569    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257    3.0774    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699    3.0892   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5639    3.1289   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7063    3.0714    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.1171    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.6417    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -1.4970   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.2641   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.1642   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.5971   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.1136    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6442    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    0.1535    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -1.6118    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.3111   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -1.4459   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -1.5566   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.1854   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.3480    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -1.3893    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.2355    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -1.4546    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203   -1.3254   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    0.3673   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -2.6563   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355   -2.7404    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.8946    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    1.9938   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -3.1069    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -3.0830    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -3.8328    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -3.0402   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -2.9910   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559   -3.8156   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2096    2.0495   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2969    1.9025    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937    3.9980    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821    4.0374   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949    4.0895   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    4.0059    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452   -1.4383   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892    0.2971   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9698   -1.6246    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0931    0.1046    1.5470 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
  1 17  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  4 24  1  0  0  0  0
  4 73  1  0  0  0  0
  4 74  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  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 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  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 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  2  0  0  0  0
 16 20  1  0  0  0  0
 16 26  2  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 29  2  0  0  0  0
 20 24  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  2  0  0  0  0
 21 55  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 25 31  1  0  0  0  0
 25 57  1  0  0  0  0
 26 32  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
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 34  2  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2993

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
365
331
328
8
121
154
149
123
127
141
311
82
2
17
282
246
367
76
294
39
247
101
12
291
262
342
88
10
173
108
360
238
110
32
15
158
355
201
225
34
233
314
16
312
321
37
292
18
159
73
243
24
204
346
181
36
279
351
5
275
6
182
326
320
336
63
130
42
307
25
67
259
284
38
75
256
122
118
348
66
98
40
281
340
4
57
318
319
133
285
178
228
227
162
28
255
305
334
13
156
200
260
239
203
221
185
104
144
132
33
272
363
179
64
7
155
126
153
11
3
335
276
103
287
140
23
366
90
79
347
186
337
226
324
50
332
229
163
99
105
308
49
345
59
237
53
51
47
100
252
341
245
289
343
97
352
364
58
114
84
180
71
230
106
206
143
22
189
197
31
358
92
157
277
128
69
119
338
95
117
184
152
60
296
273
190
195
304
120
134
138
124
302
192
299
339
270
89
290
344
359
145
357
329
78
74
168
196
44
56
236
94
80
171
55
113
301
264
231
242
212
300
177
208
258
222
250
278
309
161
62
361
175
266
43
267
109
213
214
315
274
174
87
19
27
234
115
29
354
21
297
194
286
131
148
218
298
160
83
111
72
224
205
169
96
295
135
202
209
166
129
188
147
325
150
41
251
137
333
271
353
112
30
219
61
187
9
268
198
210
165
280
167
322
261
269
85
306
35
293
362
77
316
139
350
254
220
215
20
54
207
142
232
263
265
240
241
164
52
327
146
216
253
70
26
288
330
283
136
102
303
193
170
248
93
183
223
172
45
249
125
68
235
244
65
176
257
14
199
211
317
91
46
107
349
356
313
86
191
310
151
81
323
116
217

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.21
13 0.49
14 0.49
15 0.36
16 0.36
17 0.22
18 0.22
2 -0.21
21 -0.15
22 -0.15
23 0.1
24 0.1
25 -0.15
26 -0.15
27 0.14
28 0.14
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.9
55 0.15
56 0.15
57 0.15
58 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
70 0.15
71 0.4
72 0.4
73 0.4
74 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 1 15 17 19 21 23 rings
6 15 19 25 29 31 33 rings
6 16 20 26 30 32 34 rings
6 2 16 18 20 22 24 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>
2

> <PUBCHEM_CONFORMER_ID>
00000BB100000001

> <PUBCHEM_MMFF94_ENERGY>
128.1444

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 8862937295745125830
11061554 47 18114456834228630044
11181472 205 18271528585541873858
11966995 178 18409451385050785382
12013929 94 18337109081594535283
12082328 90 18411412921883993191
12089408 11 18410289211708883687
12144603 126 18410573985151490119
12522641 33 18412543197645826223
12539765 74 18343301453260861046
12559415 86 17988093196657443196
13947947 74 18333729122672840834
14118638 360 15769785614902763142
14428016 248 18408042918079974365
15145343 6 18202562895257534427
15530121 191 18114453509560303948
15840311 113 18334296496627368660
1754911 235 18410009944682551190
17686467 74 17894910741987745973
21772524 286 18268710498786820737
22164985 6 17418369220516108643
232437 2 18410575084674219554
437795 160 7925911469560191911
45270241 37 18413109464421061454
4625314 4 18343582958375760070
67123 10 18334575750109019667
9962374 69 14851892499520183055

> <PUBCHEM_SHAPE_MULTIPOLES>
679.78
51.8
3.31
1.04
0.89
2.02
0
12.25
-0.19
-0.12
-0.03
0.04
-0.17
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1448.415

> <PUBCHEM_SHAPE_VOLUME>
374.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2955
  -OEChem-09031415193D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0023    1.6190    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.3500   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.3490    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.8505    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.8584   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5999    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.5819   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.1926    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.1896   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1932   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.1899    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.6214    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.6263   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.6206   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.6258    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.0280    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0339   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4927    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.4912   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4906   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.4882    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.9333    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.9390   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9324   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.9386    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -2.1455    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -2.1449   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.1554   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.1549    0.8711 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  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  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 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  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 17  2  0  0  0  0
 13 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
2955

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.32
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 0.1
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.65
4 -0.9
5 -0.9
6 -0.01
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00000B8B00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6303

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11386363759810649263
10618630 7 18412829062225649822
11046707 91 18340769247774175294
11543360 7 15719397251885759350
11578080 2 18410564089553284164
11640471 11 9078836208340735513
122479 349 9799396841725337330
12251169 10 15697999638896415053
12363563 72 18409448089539692743
12507560 40 14907910335847194378
12633257 1 15626219143295580915
12707595 3 18260546761818564705
12892183 10 15769785614902574730
13296908 3 18410567392382205877
14252887 29 18341044224359826992
14341114 328 15051447266595864523
15342168 16 9727639405909306787
1741750 31 9871454427215645756
1798214 55 9799695912903816227
1813 80 18341908384643747484
18186145 218 11891330911569046696
193927 3 18410583880761837090
19765921 60 8574439690495612981
19862831 5 16226047781900903394
200 152 17458350710682395914
20112054 13 10735875079825805458
20361792 2 18409166627579902413
20388580 30 18261678172168591261
20645477 70 18116428335796466031
20671657 53 17967534566832806644
20871999 31 16732982011923428159
21713013 43 16878230843664005435
21731228 192 12751234804935721012
21731516 1 18410580586521706689
22646028 28 18410575084668678471
23402539 116 18334578989020529178
23402655 69 14345791621912229150
23403322 49 18260827059874418714
23557571 272 17458891734438044076
25 1 12829486996155869100
27216 239 11239701003224404903
3082319 5 15719389525207789411
3286 77 17846495937369497154
4028521 119 12612753518793669655
465052 167 18264499541140203375
5262128 65 16081378439885690134
633830 44 11170179926650638483
7097593 13 15338838638287302550
7970288 3 18410577283687490759
81228 2 18198060266098242953
83771 10 18413111658078106900
90316 7 16415488159795090033

> <PUBCHEM_SHAPE_MULTIPOLES>
332
8.1
1.89
1.47
0.08
0.73
0
-6.89
0
-0.01
0
0
0.18
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.794

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2913
  -OEChem-09031415193D

 43 46  0     0  0  0  0  0  0999 V2000
   -4.0233   -0.2293    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.0937   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.1116   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.4054   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.0389    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.3816    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.0057   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2558   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3367   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -0.2549    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.4864    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    1.6747    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.2164   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    2.2803   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.5635    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.7756    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.6936    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    2.9657    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -3.4007   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    3.5502   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -3.6409   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    3.8941   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.0814   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    1.1416   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.5786   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.2850   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    1.1676    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.8780    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.3120    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -1.3677    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -1.1771    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    0.5748    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.1866    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -2.0443   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    2.0293   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.0430    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.2788    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -2.9081    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.2622    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -4.1313   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    4.2659   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -4.5638   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    4.8833   -0.1677 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 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  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 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  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 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  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 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2913

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.81
10 0.27
11 0.03
12 0.03
13 -0.15
14 -0.15
15 -0.18
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.15
3 0.14
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 0.15
42 0.15
43 0.15
5 0.27
6 0.27
7 -0.06
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00000B6100000001

> <PUBCHEM_MMFF94_ENERGY>
85.3812

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17759200095850596908
11578080 2 16588852499857457935
12422481 6 18195781035002808208
12714826 92 17550105862074364662
12716301 132 17040329338875287466
12788726 201 17685509649540831482
13140716 1 18194687192236015665
13681431 1 18266478536803387922
14022347 108 17756981212533736625
14223421 5 18261672679390599169
14363568 33 18411978049179897264
14790565 3 18339080497094512712
14817 1 12143120255450954064
14955137 171 18411704305096651792
15906896 17 17183069579086394710
1601671 61 18412262826875474288
16945 1 18267563819162249300
17357779 13 17621012293070450813
19591789 44 18265892643625255940
20510252 161 17331675748144225982
20600515 1 17536013485907374116
20739085 24 18412539890910261794
21524375 3 17831017192951776333
21731228 192 17977102684384437137
21756936 100 16668816978464680356
23419403 2 17195976295039652928
23557571 272 17619903960149723126
23558518 356 17691401232579836326
23559900 14 18410581673929167415
2748010 2 17622122856128685240
3091708 16 9143660171287712695
3380486 145 17769058312530142142
3610482 184 16379464018595847156
4409770 3 17400073072189159615
576247 118 18124030126824766966
5845 1 10990632486564023180
6287921 2 18341610485648981451
6442390 28 17764611088938781139
6786 2 17327514491654170448
7097593 13 18341610400181866563
7364860 26 18411987978780113229
81228 2 17547006329978486348
9841814 1 18113904827740511595

> <PUBCHEM_SHAPE_MULTIPOLES>
447.77
5.47
4.95
1.54
9.74
1.36
-0.26
-1.7
-2.39
-5.58
1.67
-0.6
0.05
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.814

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2812
  -OEChem-09031415193D

 42 45  0     0  0  0  0  0  0999 V2000
    0.6462   -0.1889    2.7630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.0896   -1.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.9044   -3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    0.0030   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.1183    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.0743    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.3132    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1960    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.8700   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    0.9030    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.2192    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.1236    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    1.3563   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.8548   -2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.1218   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.3259   -3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -2.1817    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.8556   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    0.8308    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    3.3566    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.1959    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.4937   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -3.0115    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.2187    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    3.4938    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.7775   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.7234   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    2.1549    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.9664    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.6113   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.8223   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.0052   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7753   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -2.3156    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -3.4900   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    1.5887    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.1312    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -2.0242    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    2.6027   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -3.7760    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.2782    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.3787    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  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  9  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 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  2  0  0  0  0
 12 29  1  0  0  0  0
 13 22  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 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  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 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2812

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 0.04
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 0.05
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
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 0.69
40 0.15
41 0.15
42 0.15
5 -0.14
6 -0.14
7 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 15 cation
5 2 3 14 15 16 rings
6 5 8 9 17 18 23 rings
6 6 10 12 19 21 24 rings
6 7 11 13 20 22 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>
00000AFC00000001

> <PUBCHEM_MMFF94_ENERGY>
138.3281

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15327494933800213009
12082328 90 8179246101282221763
12592029 89 10303517417007518432
133893 2 10623956130895553887
14787075 74 13119416311146451556
14817 1 12933481017544566340
14863182 85 12509080211276818188
16945 1 13360170470673348165
17980427 26 13023323409862232877
19765921 60 11891921370830333275
20600515 1 12311329308262301389
20602899 9 17257046860529181052
22149856 69 15677642305667945455
25222932 49 15006052851645373471
376196 1 11425268239292675595
513532 50 8132574296897237187
57527452 28 16378072642184687697
81228 2 16477954971401907993
9981440 41 13728609060604177542

> <PUBCHEM_SHAPE_MULTIPOLES>
506.4
4.38
3.6
3.24
3.89
1.19
3.56
-1
-2.43
-4.2
-1.55
0.96
-0.13
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.277

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2801
  -OEChem-09031415193D

 45 47  0     0  0  0  0  0  0999 V2000
    4.8378   -1.0542   -1.4359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -0.2626   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    3.9753    0.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.7185   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7504   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.7066   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.5197    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.5128    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.3577    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -0.8398    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.0592   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.6787   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.6816   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.0208   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.8831    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -1.2701    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -1.1872   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.4493   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.7953    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.5731   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    3.8368    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    4.5958    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    0.3502   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    0.9535   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -2.5460    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.4143    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -0.5776    2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.5133    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.7583   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    1.9270   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    2.0099    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.7970   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.2464   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.9718   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -2.3648    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.3725    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -1.6921   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -2.2031    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.9067    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    3.6065    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    3.0751    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    4.7875    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    5.5931    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    3.9972    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    4.7333    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 12  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  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  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
  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 15  1  0  0  0  0
 10 16  2  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
 12 32  1  0  0  0  0
 13 17  2  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  2  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  1  0  0  0  0
 18 20  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
 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>
2801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.14
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.27
22 0.27
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 0.37
5 0.1
6 0.1
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 5 9 13 15 17 19 rings
6 6 10 14 16 18 20 rings
7 2 5 6 7 8 9 10 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>
00000AF100000008

> <PUBCHEM_MMFF94_ENERGY>
85.4742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16527839770951606397
10764073 3 13708717005799139863
1100329 8 18265050232719034717
11112662 9 17401493641360296557
11578080 2 17630027266811966850
12788726 201 18192710042659129933
13134695 92 18338236071715117615
13681431 1 18336829804743508436
14617773 55 17825101511193450442
14713325 29 17983018847711746478
14787075 74 18189058758238814396
14955137 171 18267045970935385495
15906896 17 17905604398183130331
16945 1 17095813195178686023
17876694 64 17845954986343866387
1813 80 18202563990342578798
21041028 32 18338252508439291293
21731228 192 17184747992155348808
22112679 90 18198367128868642029
23419403 2 17899378082788982628
23557571 272 18120909760344403954
23559900 14 17387977723267357247
2748010 2 16376100539089360099
35225 105 17832428600904670408
3610482 184 17394213896033944126
394222 165 17483405501114006975
474 4 17766557237231084905
495365 180 17824802672307696567
59554788 248 11383827216718601799
6438718 38 18050304569352522792
6442390 28 17336468540963215889
6786 2 17114103824662408113
81228 2 18046341933661786028
9981440 41 13985243145298275266

> <PUBCHEM_SHAPE_MULTIPOLES>
444.66
6.22
4.45
1.99
1.86
9.56
0.13
-6.21
-1.97
-0.1
1.76
-0.1
-0.48
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.824

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2798
  -OEChem-09031415193D

 60 60  0     0  0  0  0  0  0999 V2000
    8.6902   -1.2004    0.6431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    1.6814    0.1238 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2092    0.4113    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.6122    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.9838   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    2.8574    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    0.4846    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    0.5072   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.7896    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    3.2640   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.5875    2.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.4326    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.6763   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.6447   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7194   -1.9763    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.7847   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -1.8776   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9170   -3.1788   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -0.0269   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -1.6709    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.1552   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.7993    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -1.0414    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -0.3909   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.1415    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    2.5927    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.3243    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    1.1238   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.1737   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    3.7586    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    3.0371    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    1.2758    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.7077   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.4775   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.6641   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.0324    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.6239   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    4.1582   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    3.2108   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    3.4570   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.7191    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    2.5154    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    3.4425    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.2365    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.4080   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -0.4390   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    0.1510    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.4278   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.6138   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -2.8054   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -2.2042    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6807   -1.0662    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1731   -1.6335   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4418   -4.0044   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9462   -3.0855   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -3.4373    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.6684   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -2.2649    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    0.4420   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -2.4934    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  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 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 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  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 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  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
 15 51  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  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
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2798

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
14 0.14
16 -0.14
19 -0.15
2 -1.01
20 -0.15
21 -0.15
22 -0.15
23 0.18
3 0.5
4 0.5
5 0.5
57 0.15
58 0.15
59 0.15
6 0.5
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 18 hydrophobe
1 2 cation
5 7 9 13 15 17 hydrophobe
6 16 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>
1

> <PUBCHEM_CONFORMER_ID>
00000AEE00000003

> <PUBCHEM_MMFF94_ENERGY>
57.1836

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12031792478978986671
106641 1 17988639714651669354
10753850 27 18408884057903417859
11297750 10 18341321276180567161
13073987 5 17845654721391825646
13631057 29 18409728435003314955
13673619 4 18131630097367391441
14068700 675 18412830200751140817
14150022 121 16917077620613292473
15183329 4 15213013843271961343
15461852 350 18114185186442417878
15690457 1 18334855022221409034
20771845 65 18340490075375449185
21095123 293 11959732689696410522
21130935 74 18198623225754487098
21315759 148 17346044347001438220
21360443 89 18411412926047214922
21585482 111 9870932159805538267
22224240 67 13614243681407331357
23389318 12 18187090576775227734
23524908 199 12685356445382884042
23569917 315 18339928100754520742
2838139 119 10809346676266952707
474113 269 15213563574334028202
5219985 9 18411421730851114081
59682541 35 17846774127118440346
59682541 52 14201382868457886834
5969126 39 17968096387231331189
77188 2 18271809077341320065

> <PUBCHEM_SHAPE_MULTIPOLES>
470.22
25.74
3.39
1.33
3.7
1.46
-0.26
-31.94
-0.18
6.43
-0.16
-0.07
1.17
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.937

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2794
  -OEChem-09031415193D

 55 59  0     0  0  0  0  0  0999 V2000
   -6.7741    2.8684   -0.5717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3273   -1.3447   -1.0583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.7641    0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.4931    0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.1158    0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    2.8856    0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.2176    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.2040    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -2.1902    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.0867    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.6108    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -3.0176    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.6196    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -0.6813    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.0998   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.8027   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    3.7158    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.4122    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.5621    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.4964   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -4.1926   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -4.9976    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.5339    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    5.0260    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    3.9434   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.4173    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    1.3516   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    1.8120   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    0.8001    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.3205   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099    0.2210    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.8997   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.6289   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.7492    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -1.4398    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -2.2150   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.3598    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -5.0511    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.0464    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    0.2617    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.1446   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -4.6435   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -6.0784    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    4.8453    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    5.6846    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    5.5608    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    4.5878   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.0100   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    4.4317   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    1.7685    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    1.6512   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.4603    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.5296   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    0.4406    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -1.5549   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  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 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  2  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 29  2  0  0  0  0
 23 30  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
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2794

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.14
11 0.42
12 0.18
13 0.11
14 -0.14
15 0.1
16 -0.15
17 0.25
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.1
26 -0.15
27 -0.15
28 0.18
29 -0.15
3 -0.3
30 -0.15
31 -0.15
32 -0.15
33 0.18
34 0.15
35 0.15
36 0.15
38 0.15
39 0.4
4 -0.63
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.6
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.7
7 0.11
8 0.42
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
00000AEA00000001

> <PUBCHEM_MMFF94_ENERGY>
132.1221

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193837269917076168
10165383 225 18262237721235953493
10290309 65 18045773495209652405
10675989 125 17760078520089587805
10835480 77 18201152252647939696
10940486 97 18261675968945671501
1100329 8 18410855503315809577
11136131 41 17828765036977280211
11796584 16 18411979174836044114
12643181 29 18411418398136184734
12758862 11 18272931614414467704
12788726 201 18262234405284038824
12857493 111 18198339757527368071
13540713 4 18128527361484542160
13911987 19 18262789654392467421
140371 6 18271258157179285636
14347332 77 18123470750305806647
14415360 78 18264185012137628301
14790565 3 18123755253218117177
14955137 171 18263661686955796105
15183329 4 18342737369588235274
15230672 131 18262516992858284290
15328829 1 17386555861949433088
15439362 3 18195807362915468095
15890870 6 18336543803662922341
15927050 60 18411131412289704575
17492 89 17979637062897135963
19311894 1 18411420647949617611
19319366 153 17531517681540177427
19958102 18 18266181630694907518
20600515 1 18200891641857682488
21307412 95 18200607916819041998
21756936 100 17560532711882935963
22311459 1 18339080394178152336
22440779 20 16520790728865208602
23559900 14 18052249888953521803
23576562 1 18041561467885097053
244849 19 17416669440138501258
283562 15 18126286346165789360
335352 9 18411138026137673500
3383291 50 18411417337004787563
4058900 60 18192153690339893489
4073 2 18342739650537876298
4144715 1 18265614475673227728
484989 97 18264762337736322727
563151 97 18125441900314734953
58902169 19 17603596231783774238
59755656 215 18340206276773010252
6009941 240 18342457045831798902
6371380 46 18342732988300068232
6669772 16 18269840817993081951
6698420 124 18201729418457444299
70251023 43 17832145296219313227
7226269 152 18408326566716318748

> <PUBCHEM_SHAPE_MULTIPOLES>
662.94
16.16
6.13
1.1
26.17
2.19
0.25
-1.24
4.42
-8.13
-0.52
0.12
-0.48
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1444.825

> <PUBCHEM_SHAPE_VOLUME>
359.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2788
  -OEChem-09031415193D

 18 19  0     0  0  0  0  0  0999 V2000
   -4.0284    0.4021   -0.0011 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -3.3240   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.3236   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.7479   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -0.6123    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.7388    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.0132    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.6405    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.0088    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.3374    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.1485   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    1.4380   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.9036    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.1391    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.0469   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    2.2895   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3482    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  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
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2788

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.08
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.18
3 -0.53
4 -0.62
6 0.31
7 0.08
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 donor
1 4 acceptor
6 4 5 6 9 12 13 rings
6 5 6 7 8 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>
00000AE400000001

> <PUBCHEM_MMFF94_ENERGY>
37.5459

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855443111959335
11132069 177 18343295994040078209
11471102 20 18410288078311920589
12423570 1 15970717787334190999
13140716 1 18410572928864056707
13380535 76 18409165506772831563
14251717 144 18411976949705030231
14325111 11 18410856598600658209
15309172 13 18411146848147926227
15442244 35 17692251833741557033
15775835 57 18409171038405696740
16945 1 18338797814709057255
18186145 218 18412826884803980957
193761 8 17834395618526688069
20510252 161 18272651220978646904
20645476 183 17896617260699699366
20645477 70 18265043653466797735
21501502 16 18194398025041469182
2334 1 18194683893780480963
23402539 116 18271232910949517638
23402655 69 18341037533650261893
23419403 2 15665264798531473865
23463225 33 18263077721769469618
23526114 1 17834678197341928303
23552423 10 18122065299588207175
23559900 14 18198913694387557772
241688 4 17257934788766361939
25 1 18335978688649727703
2748010 2 18265902526023386967
5084963 1 18131069307571282648
528886 8 18411414042295041571
53812653 166 18341890818095475497
7364860 26 18196652887035389903
81228 2 17760918945914615307

> <PUBCHEM_SHAPE_MULTIPOLES>
270.49
4.92
2.74
0.63
2.99
1.78
0
-1.73
0
-0.53
0
0.1
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.132

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2782
  -OEChem-09031415193D

 43 46  0     0  0  0  0  0  0999 V2000
    5.6431   -2.3962    1.1027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -1.4410    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.5610   -0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    1.0847    1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.8940   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.8374    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -1.4772   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -2.7525    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -1.3080    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.1385    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.9122   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -0.2417   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.2148    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.7823   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    2.8665   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    3.5434    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    4.1838   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    4.5183    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.0120   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.0441   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.5128    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -0.5449   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -1.7793    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.2330   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.1999   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -3.4581   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2757    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -1.6823   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.7840   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -3.6347   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -2.6768    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.8998   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -1.7290    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.3888   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -1.0344   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    2.6209   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    3.8134    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    4.9620   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    5.5510    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.6112   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.9110   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -3.4781    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.0363   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  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
 11 13  1  0  0  0  0
 11 15  2  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 16  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  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
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
2782

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.01
11 -0.15
12 0.4
13 0.23
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
22 -0.15
23 0.18
3 0.05
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
5 0.27
6 0.27
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
3 3 4 10 cation
5 2 5 6 7 8 rings
5 3 4 10 11 13 rings
6 11 13 15 16 17 18 rings
6 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00000ADE00000002

> <PUBCHEM_MMFF94_ENERGY>
48.0461

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18341887541810719710
10074138 170 18123180217290100369
1100329 8 18339368470388143985
11045515 52 18260546710400393685
11265709 11 18411143528106726539
11552529 35 18120650232956472490
12160290 23 17829357707851285725
12166972 35 17894633677288593670
12516196 113 18411415145991516318
12549972 3 17751648878077420659
12553582 1 18267047044560963523
12730499 353 17618514615765634211
12788726 201 18336554824031915490
13004483 165 18339633469179113066
13134695 92 18340762766773878287
13140716 1 18413109433396181256
138480 1 14951529770228466360
13955234 65 17907583884575763899
14178342 30 18120652423384836850
14844126 61 18191026694583485674
15042514 8 18267029345111064889
15230672 131 17181939281904662548
15842332 3 17897751781228286894
15927050 60 17332529476495676332
16992727 255 17972867069843271485
17980427 23 17775574143507313569
1813 80 18130797784260988135
18222031 100 18130511928148753318
20600515 1 18201729461149023839
20832881 197 18334013917464365043
21120745 212 18340503174772078684
21250096 35 18409166636265230615
21304303 172 18271808969607512105
21304303 282 17688565192406850549
21421861 104 18053130542322750713
21452121 199 18341332292153625745
21650355 55 18338237055167689082
21731228 192 17474114194089065424
21796203 349 17975730407990029826
22956985 138 18048586320684133146
23366157 5 18047763877512588309
23419403 2 18117815880314958421
23557571 272 18270396071185097598
23558518 356 17975985267096396510
23559900 14 18265041613098992523
255183 313 17911531891587084081
257057 1 18410299107318795477
3091708 16 8921038779104511945
3187 122 18266998649259785064
3298306 158 17618791691867431349
3886686 26 17254803423281183354
4058900 60 17544494392929209837
463206 1 18335139846977744291
5924683 9 18193550074223204026
613672 6 18413671305418858903
6443956 14 18338516472765718897
7471813 234 18272366533634917335
77188 2 18410853291170008629
81228 2 18126868009528264329
9981440 41 17256529617423143144

> <PUBCHEM_SHAPE_MULTIPOLES>
460.26
8.83
5.57
1.1
2.33
6.99
-0.05
-13.35
0.92
-1.65
1.2
0.19
0.2
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.159

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2764
  -OEChem-09031415193D

 42 45  0     0  0  0  0  0  0999 V2000
   -2.2164    2.7826    0.3610 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    2.5240    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.4595    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -0.2899   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.3112   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.1877    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815   -0.5181   -0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.7265   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -3.7953    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -3.4159    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.2889   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.9817   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.0479    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.5519   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.4786    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    0.8291   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.1171    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.2493   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.3744    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    0.8278   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -1.0498    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.0797    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.7904    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.4153   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.9710   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -3.5196    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -4.7488   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -4.1162    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.9133    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.8387   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -1.5547   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.2839   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    1.8648   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -1.4308    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.8755   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    1.5043    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    1.2092   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -2.0558    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -0.4304    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    3.1098    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -0.4802    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    1.6030    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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 20  1  0  0  0  0
  7 21  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 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 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  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 19  1  0  0  0  0
 18 24  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
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2764

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 -0.2
11 0.1
12 -0.05
13 0.09
14 -0.15
15 0.1
16 0.37
17 0.37
18 0.03
19 0.47
2 -0.57
20 0.27
21 0.27
22 -0.15
23 0.19
24 0.71
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.65
30 0.15
31 0.15
4 -0.57
40 0.15
41 0.36
42 0.5
5 -0.37
6 -0.84
7 -0.9
8 0.07
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_CONFORMER_ID>
00000ACC00000001

> <PUBCHEM_MMFF94_ENERGY>
76.708

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408317808966662063
10411042 1 17762617291932467350
10693767 8 18059007272870331878
10906281 52 18189074065164900161
10967382 1 18411420609273864578
1100329 8 18267583696603315042
11421498 54 16916798344196074203
11488393 25 17487354650460508454
11578080 2 17243006852713938391
11719270 70 18409157801401256914
11963148 33 18261949751926806883
12011746 2 18410017637148358934
12236239 1 17346883364325137981
12592029 89 18410009918934139026
12596602 18 16988562455092785899
12788726 201 17560237986837333801
12838862 33 18340186570840830093
12839892 36 18337093580629542906
13140716 1 18196653114546980219
13402501 40 18335425711732083395
138480 1 17906169547302855618
13862211 1 18412822503705269246
14178342 30 18196646298882566992
14223421 5 18265332807164428023
14787075 74 18131068264110663440
14790565 3 18339085989719231313
14844126 61 16171157627634025330
15196674 1 18340488854971052132
16728300 4 17462534279844618578
18681886 176 18334856173214518160
19591789 44 18194965368614955251
200 152 18131911555348998025
20028762 73 18201437050980220086
20567600 347 18186520982022518570
20645477 70 18272086050885569879
21033650 10 15721085951664638365
21197605 99 18052546753215434859
21267235 1 18341341045133425125
21421861 104 18189898604501888763
21521721 280 18270686479530273552
221490 88 18265901246065370327
22393880 68 18195815067964952110
22956985 138 17753598054301010994
23366157 5 17826240592703246458
23402539 116 18341607161259456823
23557571 272 17385438792041722197
23558518 356 18118980096015516153
23559900 14 17978217271431876563
23569914 152 16691604928465351453
266924 87 18265048046775463605
283562 15 18342462491608049264
2871803 45 18412546474683617598
3178227 256 18337964470694173336
335352 9 18411701015600037670
33824 294 18410291389246694770
3383291 50 18410571748550709178
34934 24 18341889680488571039
350125 39 18410577314189605124
43471831 8 18337390440226443746
474229 33 18410013260212940602
5104073 3 18270117899085665616
5486654 2 18410861000815510310
59755656 215 18409169891676049590
6138700 20 18410295766556906254
6669772 16 18130793352382656230
9709674 26 18265617585372162759
9999458 23 18410009970505200228

> <PUBCHEM_SHAPE_MULTIPOLES>
454.08
10.98
3.4
0.78
5.32
2.72
-0.03
-1.96
-0.73
-1.74
0.57
0.26
0.05
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.02

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2726
  -OEChem-09031415193D

 40 42  0     0  0  0  0  0  0999 V2000
   -5.0532   -1.3975   -0.9548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    2.1681    1.4743 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.0750   -0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.2659    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.3541   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -2.5090   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -2.3789    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.1236   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.8901   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.1264    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.9689    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.6413   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.8396   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.3244    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.9282    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4755   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -2.0201    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4370   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.7983   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.5448    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.8421   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.5192   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.4315   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -3.4516   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -2.6139    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.2449    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.4981    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.4085   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    0.0991   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.0910    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    3.7555    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -3.4257   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.3848    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -3.5787   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.0938    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -1.8865    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.8398    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.7329   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.7186    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    3.5901   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  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  9  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  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 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 10  2  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  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  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  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  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
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
2726

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.27
17 0.27
18 0.18
19 -0.15
2 -0.2
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
5 0.37
7 0.27
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 4 cation
6 2 3 8 9 10 11 rings
6 8 10 12 14 18 20 rings
6 9 11 13 15 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>
00000AA60000000C

> <PUBCHEM_MMFF94_ENERGY>
71.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409445916745755154
11578080 2 17822291211044196565
11582403 64 12583959869189254606
12553582 1 18048887298843551427
12592029 89 18262236741228990393
12644460 14 18196397882342804841
13004483 165 17324917058905940859
13009979 54 17915748582597659795
13083527 12 18337377267292539567
13140716 1 17695061493972197121
13294875 104 18199456843707794504
133893 2 18041010509163503420
14181834 199 18260268520920807038
14787075 74 17694786620397182727
14840074 17 17968921090468062592
14955137 171 18123491387470605106
15230672 131 15238927833518044647
15475509 35 17315670355537875361
16945 1 18262522610052488933
17980427 23 17915442910080963533
1813 80 18117555124571862330
20510252 161 17546452635663575131
20567600 347 18190457358019021451
20600515 1 17768530486713519012
21421861 104 18197240069552901033
21524375 3 18197787793361915741
22112679 90 17982466905136680841
22393880 68 18342744026756324797
23388829 49 18196371424864031178
23419403 2 17678438801894090332
23558518 356 16974752811916850069
23559900 14 17560252297214293661
25147074 1 18130790041183747137
2748010 2 16187202366947205081
2871803 45 18058169600029195429
3759504 43 17900828463312023596
394222 165 18339371845683383832
404807 78 17176574725980893075
6287921 2 18057040208092654786
7364860 26 18410014316627020486
7471813 234 18200574918326583847
81228 2 17184189440068720149
90316 7 17615968811811512762

> <PUBCHEM_SHAPE_MULTIPOLES>
427.93
6.99
4.01
1.45
7.14
1.49
0.19
1
-0.72
-4.8
0.84
-0.53
0.03
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
889

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2351
  -OEChem-09031415193D

 61 63  0     1  0  0  0  0  0999 V2000
   -2.4510   -1.0220    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.2449   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    0.2208    0.2198 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4525    1.0662   -0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6623    1.9212   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.0779   -2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    2.3413   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.4409   -2.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.3824   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.2541    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.1337    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.3261    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.7907    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -3.1597    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -1.5399   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.4558    2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    2.2970    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -3.9358    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -3.9686    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -2.1797   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2766    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.5564    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    3.3975    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    3.5271    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -2.5565   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -1.6533   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -2.2932   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    2.0461    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2682   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    2.8101   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    2.9907   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    1.5512   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    3.2929   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    1.5879   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.7328   -3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    3.4441   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.9596   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5852   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.1067    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    0.7736    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.8486    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -1.2201    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.2597    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -1.9128    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -3.0054    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.7129    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.2082   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -4.0968    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -3.3989   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -4.9156    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -4.1559    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -4.9367    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -3.4367    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.3924   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -0.7792    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.6579    3.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    4.1525    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.3839    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -3.0550   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -1.4483   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841   -2.5865   -2.5867 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  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 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  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 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  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 15  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  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 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  2  0  0  0  0
 17 47  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
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  2  0  0  0  0
 21 55  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
2351

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.28
11 0.51
12 0.1
13 0.28
15 -0.14
16 -0.15
17 -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
3 -0.84
4 0.27
46 0.15
47 0.15
5 0.27
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 cation
3 14 18 19 hydrophobe
5 2 5 6 7 8 rings
6 12 16 17 22 23 24 rings
6 15 20 21 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>
0000092F00000001

> <PUBCHEM_MMFF94_ENERGY>
77.6975

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17328295849400514180
11115154 58 17344048677389376801
11578080 2 18337685195026216985
12160290 23 17240751883905549261
12788726 201 17551793621260309474
13149001 5 18339635642432142719
13540713 4 18337947986667882153
13681431 1 18059286566224837648
13911987 19 18271815562767408198
14863182 85 17476664425257599163
15219462 58 17987530354321382305
15420108 30 16536798695027297201
15664445 248 17464838039755535517
15775530 1 18339350976289482266
16114785 44 17337614258159704288
1813 80 17130984249006495932
19319366 153 17185601213368848657
20511986 3 15719677554362513175
20600515 1 18194960743483375280
20693207 138 18409731759619127895
20739085 24 17109315438918083857
21285901 2 18120915451629745583
2260408 40 17616288053026956467
23557571 272 17969776574395149027
23559900 14 18335985354402190537
3380486 77 17757819040631414346
376196 1 17404802338257968741
46194498 28 18126820764593487108
59554788 248 17983837141912838336
59554788 62 17908980255611095299
6442390 28 17194613321828419808
7399639 24 18050565449871709488
9981440 41 17339795993787508425

> <PUBCHEM_SHAPE_MULTIPOLES>
539.82
8.71
5.62
2.94
0.6
1.79
-0.39
4.34
-2.7
1.76
1.61
0.75
-1.24
8.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.207

> <PUBCHEM_SHAPE_VOLUME>
310.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2335
  -OEChem-09031415193D

 72 73  0     0  0  0  0  0  0999 V2000
    1.5798   -2.2724   -0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -2.5419    1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.9944   -0.9736 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5249    0.4698    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    2.0549   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    1.8799   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.3535    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -0.2789   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    0.7223    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.4327   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.5025   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    3.5770   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -0.9325   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    0.3868   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -1.5898    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.1923    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.4676    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -1.9704   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.3178   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    1.4152   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -2.3346    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.5523    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.8159    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.1808   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.5933    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -3.5543   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.4378    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    3.1367    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    2.5492    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3209    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    2.4756    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    2.3942   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780   -1.1708    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    0.3592   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.6039   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    1.3469    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -0.2201    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014    1.2376    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.7465   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    1.7604   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.3427   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    1.7964   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    1.8794   -3.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.4131   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    4.0421   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728    4.0770   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    3.7843   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.5400   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.2634   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    0.2721   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    0.6892   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -2.0441   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.1747    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.9408    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -2.5447    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -1.2886    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -1.8370   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -1.7324   -2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -3.0010   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -2.6944    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -3.0348   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -3.3254   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.1422    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    2.0547   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    1.0121    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -3.9103    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -4.2607   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -3.0601   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -4.4193    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    3.7391    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    2.6953    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    4.0660    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  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 36  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
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 19  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 20  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 16 22  2  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 24 28  1  0  0  0  0
 24 64  1  0  0  0  0
 25 29  2  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 30  2  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 72  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
2335

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
8
111
537
523
547
81
142
168
407
334
428
134
71
324
462
104
210
209
286
240
378
532
396
112
464
538
419
299
220
304
271
364
539
543
492
319
384
340
87
560
192
381
58
335
468
198
255
219
12
497
208
556
67
188
49
57
269
259
190
30
169
433
331
351
527
204
276
228
476
498
97
79
441
309
176
29
450
137
342
4
361
103
69
467
161
84
535
195
508
229
274
486
62
46
525
43
339
363
201
495
48
194
417
64
466
499
391
373
162
149
248
158
398
245
430
322
502
377
320
256
17
414
146
505
448
382
211
237
389
551
63
491
463
368
172
552
52
275
88
92
292
68
517
99
178
385
31
82
370
439
166
308
101
305
159
145
470
51
170
76
405
32
75
457
350
218
125
472
242
116
150
410
93
279
50
546
371
380
5
296
440
330
120
514
174
35
360
507
300
80
54
107
412
402
232
42
408
44
338
177
106
432
404
160
95
115
252
6
369
516
289
153
397
180
399
217
374
238
325
152
548
148
28
372
512
131
285
333
244
452
133
268
16
144
72
13
14
124
341
108
123
156
90
83
490
401
343
167
15
7
98
357
445
189
522
10
230
367
70
323
36
524
175
164
21
199
74
423
348
205
222
420
227
202
215
226
241
246
143
155
11
22
24
109
96
66
233
23
200
2
225
19
293
203
173
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
13 0.5
14 0.65
15 -0.15
16 -0.15
17 0.5
18 0.5
19 0.28
2 -0.36
20 -0.14
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 0.28
27 0.28
28 -0.15
29 -0.15
3 -1.01
30 -0.15
4 0.14
52 0.15
53 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.14
70 0.15
71 0.15
72 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
3 4 8 9 hydrophobe
4 5 10 11 12 hydrophobe
6 20 24 25 28 29 30 rings
6 7 15 16 21 22 23 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>
0000091F00000001

> <PUBCHEM_MMFF94_ENERGY>
124.4113

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18119246164791438844
11479125 193 18129929170048885620
12422481 6 17676203576480526102
13561361 72 18113334211149700084
13878862 14 18412256230185639558
14223995 32 18261664862481925796
14400156 147 13483691098109839673
14556957 393 16630257917400066779
14739800 52 17895186637490872107
14904385 31 18260543476591395596
15183329 4 18272658956082677024
1768 210 18342444980962397799
18470217 77 17897173631159232811
19053607 189 17822295621791175084
20715895 44 18272375308722894010
21033648 29 18261111898411467414
21388113 180 18409722963267947948
21859007 373 18261104154501159972
24204213 276 18119229690700892042
2748736 6 18342173379862448962
2838139 119 18336542733467089711
3459 39 17821721736956070574
376196 1 18409733949953365298
4173938 306 17987212574233960912
437795 171 17908410704441348192
437795 96 18336543910261520992
44249763 50 18341044224333823198
4918590 3 16773503464777275871
508706 21 18187649158003038598
58902169 19 17131556033543828934

> <PUBCHEM_SHAPE_MULTIPOLES>
600.67
20.47
4.72
2.01
5.84
0.12
0.42
-12.67
0.84
3.18
0.13
-1.09
-1.14
5.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.808

> <PUBCHEM_SHAPE_VOLUME>
351.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2265
  -OEChem-09031415193D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.3031    0.3792   -1.6099 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -1.8923   -1.2402 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.7222    0.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    1.9027    0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.1503   -0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.7329    0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.5203    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.0937    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -1.2410   -0.3546 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6762    1.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.7425   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.0841   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -0.4037   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.0276    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    1.8570    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -0.5562    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    3.0078    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.1139   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.0798    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.6627    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    2.6716    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    3.3418   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    3.8306    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    1.8418   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    1.8575   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9736    1.4473 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  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 15 20  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
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2265

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.16
10 -0.57
11 -0.1
12 -0.15
13 0.41
14 0.31
15 0.04
16 0.48
17 0.26
18 0.04
19 0.47
2 -0.52
20 0.15
24 0.27
25 0.15
26 0.15
3 -0.52
4 0.05
5 0.03
6 -0.57
7 -0.62
8 -0.57
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000008D900000001

> <PUBCHEM_MMFF94_ENERGY>
35.6611

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.034

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15913060853425008748
1100329 8 17977667841818958763
11132069 177 18342460326527436500
11578080 2 18116410696213515909
12251169 10 18191867812393937264
12382932 28 18342181007882641293
12553582 1 18199178658866177023
13032168 30 18261674899419641403
13693222 15 17748825185544610396
13764800 53 17131552734961381513
14178342 30 18048016494461645330
14223421 5 18339642231117768148
14289901 80 18335138653018079328
14341114 328 18411991264456825872
14787075 74 18050005794178985012
15375462 189 18335990852028687009
15442244 35 18192144894083789194
15775835 57 18342743974926365192
16945 1 18050286972739531708
17492 89 18336263440349810691
18981168 100 15553577713036091960
19050596 39 18408322164079272456
200 152 18261382373518146503
20442098 301 18337671884769014154
23388829 49 18334299785601652437
23402539 116 18272363230520386142
23493267 7 17632024026597387824
23557571 272 17917724516788153148
23559900 14 17986682462766631870
23566358 27 18263657164582287670
23590187 214 18187363207881538450
34934 24 18409450254773169041
392239 28 18122908891305110480
7097593 13 17975410213930013938
90316 7 18339366262411054241
9925002 15 16697217303505635660

> <PUBCHEM_SHAPE_MULTIPOLES>
348.25
7.05
2.53
1.16
1.95
0.5
-0.18
-0.57
1.1
-1.13
0.44
-0.16
-0.06
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.591

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2247
  -OEChem-09031415193D

 65 69  0     0  0  0  0  0  0999 V2000
    0.1632    4.6534   -0.4452 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678    1.5113   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.3912    0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.7262    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -0.1400    0.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -1.8783   -0.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -2.9456    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.7285   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.3908    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.8486   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -2.4869    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.5711    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -1.5717   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -1.3033    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.7476   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    0.0522   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.7433    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.0459   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.0615    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.7901    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    0.6015   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.3533   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -1.1603   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    0.9316   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -0.1586   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    1.3635   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -0.5914   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    3.0001    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.5315    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    0.7669   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    3.9704    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.5018    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    3.7213    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    0.8389    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -3.7389    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -2.2850   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -3.7058   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -4.4174    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -3.4135    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -1.8384   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.8186   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -2.9248    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -1.4944    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.9766    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.5423    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.2013    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -2.5989   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.1556   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    1.2132    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    0.1584    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152    1.9027    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    1.0765   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -2.4102    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -2.0036   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235    1.6922   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -0.2324   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    2.4214   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368   -1.1175    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.2186    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.6031    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    4.9213   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.3096    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    0.0600   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450    1.5810    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140    0.4538    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  2 34  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  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 46  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  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 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 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 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  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 51  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  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
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  2  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  2  0  0  0  0
 29 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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>
2247

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
38
352
199
228
261
69
370
338
302
184
409
82
357
249
145
168
365
262
75
252
339
440
191
270
87
152
162
429
229
311
301
254
398
29
434
273
180
425
160
130
354
423
439
332
264
131
235
387
173
275
260
353
74
81
274
83
258
426
324
386
441
443
166
331
188
246
163
203
297
285
157
388
280
291
172
310
53
288
123
424
21
385
33
217
435
89
279
140
143
135
272
134
248
348
58
13
428
278
253
158
444
289
383
299
415
318
294
315
186
230
76
55
128
64
197
290
410
336
371
427
432
373
227
169
193
141
147
344
115
243
201
179
56
307
406
350
286
208
79
419
151
263
200
28
271
207
436
219
221
281
192
164
20
23
320
98
381
133
153
334
195
138
282
379
78
149
314
347
400
296
167
194
268
104
213
165
206
341
155
100
66
50
380
368
255
327
403
438
121
9
161
190
31
129
376
103
114
364
244
4
283
125
175
182
345
284
15
342
111
313
317
142
295
185
122
433
237
411
256
174
234
402
323
300
62
96
378
137
171
210
358
326
407
107
49
375
257
110
340
106
328
224
170
113
51
94
242
218
73
178
22
216
34
401
124
445
238
136
351
269
225
14
437
366
367
414
223
148
198
25
396
359
304
233
97
120
146
391
68
417
126
77
71
8
361
420
356
337
266
150
60
277
442
330
35
292
187
382
52
236
177
276
395
404
226
293
392
108
222
189
26
312
422
397
116
132
343
7
245
369
212
91
321
36
95
390
306
72
209
325
102
305
5
27
308
109
220
251
84
399
19
232
59
57
92
112
32
10
393
355
413
408
374
394
329
159
47
349
17
335
430
144
346
241
333
39
421
316
303
154
319
65
377
176
240
11
416
431
360
43
30
322
41
101
211
418
2
250
372
119
45
204
259
196
67
48
384
363
42
37
389
287
93
70
86
183
117
85
156
214
362
231
298
247
54
3
405
80
12
181
239
99
267
127
139
105
61
6
88
44
205
46
18
202
63
265
40
412
309
16
215
118
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.27
11 0.27
12 0.27
13 0.14
14 0.27
15 -0.14
16 -0.15
17 0.4
18 0.23
19 -0.15
2 -0.36
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 -0.81
30 0.08
31 -0.15
32 -0.15
33 0.19
34 0.28
4 -0.85
46 0.4
5 0.05
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 -0.57
60 0.15
61 0.15
62 0.15
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 donor
4 4 5 6 14 cation
5 5 6 14 16 18 rings
6 15 21 22 26 27 30 rings
6 16 18 19 23 24 25 rings
6 20 28 29 31 32 33 rings
6 3 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>
2

> <PUBCHEM_CONFORMER_ID>
000008C700000001

> <PUBCHEM_MMFF94_ENERGY>
79.9811

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18336255748120788865
10087517 78 18412829101450139154
10483366 6 18409725175529611217
10670039 82 18343019956798263842
10871710 139 18267589009878709163
11146851 88 18260554445900562644
11513181 2 18055925298437534551
11621639 179 17971736793908378469
13911987 19 18336255770318649447
14068700 675 18060697303994125713
14394314 77 18339368470214311113
14705955 166 14056987296211664399
14840074 17 18271808987008739073
14931854 50 18411983537662675022
15276724 80 18343581811608520502
15289351 153 18410854340524293570
15575132 122 18340485548252156391
15961568 22 18341897359309529535
17492 54 18410854356733407147
17899979 19 18334575746209802117
19246450 95 8213879119207132343
19611394 137 18117291452377629643
21049683 271 18335416881964748245
21304303 64 18262242123777943549
21344244 246 17982722267540621559
23559900 14 18269831072754277289
3918712 181 18410005542684334576
4280585 95 18412545444134709261
4394409 98 18186523219520833013
563151 74 15791727464730705442
6009941 240 17530685450412542842
6036956 94 18188789338729875844
6371009 1 18334861610906670652
6608658 132 18412822482262438847
7226269 152 18335423486780755206
9961470 85 18124029298434883272
999808 66 11527945677396091831

> <PUBCHEM_SHAPE_MULTIPOLES>
666.64
21.17
4.63
1.37
35.75
3.22
0.1
4.82
-8.45
-1.78
0.93
-1.5
-0.49
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1448.379

> <PUBCHEM_SHAPE_VOLUME>
367.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2160
  -OEChem-09031415193D

 44 46  0     0  0  0  0  0  0999 V2000
    2.9255   -2.2076   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.8302   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.0834   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.2046    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.1607   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.8189   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.6335    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.1871    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.1310    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.8064    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -0.5987   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.1390   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.5144    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.8854    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.9499    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.4823    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.8236    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9393    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.1981    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -3.3271   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.0103   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.4715   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.7845   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6791   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.1451   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.1774    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.7073    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.1291    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2408   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    3.6448   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.8748    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.4238    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.6988    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.8521    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8028   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    4.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.6188    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.7338    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -4.2337   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.1198   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.5570   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2456   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.6031   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2228   -1.2910 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
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  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  8  1  0  0  0  0
  4  9  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 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  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  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
 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 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
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2160

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.81
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.14
20 0.27
21 0.27
26 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.06
5 -0.14
6 -0.14
7 0.03
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
6 5 7 11 13 16 18 rings
6 6 8 12 14 17 19 rings
7 2 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>
1

> <PUBCHEM_CONFORMER_ID>
0000087000000003

> <PUBCHEM_MMFF94_ENERGY>
74.9208

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16830947123537269006
11244481 83 18337109080739018751
12788726 201 17833265329047328426
12841375 5 18338520870811898776
13149001 5 18045472293221558021
13533116 47 18268438013524183651
13681431 1 18412265060005325616
14790565 3 17684924705202526973
14863182 85 17398121933277544995
15475509 8 18124875664852944957
16945 1 18267300022329120401
1813 80 17988095412554905150
18915476 22 18196637700167882733
19765921 60 12973892532447312919
20600515 1 17900231171000550584
20645476 183 17186727113448952600
21330990 113 16912843254831448093
22182313 1 17605259874201525671
22907989 373 18049731715568806294
23419403 2 17826194589181763388
23557571 272 18265040341836100362
23559900 14 18116145761271113469
2748010 2 17677878206041831871
3729539 64 18119547659260069236
4921388 177 17764874589683417782
57262259 84 18123193402781728062
576247 118 18341044121233021794
59554788 248 17467325139115447509
6442390 28 17188140526771882635
7364860 26 18266458904586992945
81228 2 18053092922361515080
84936 31 18127400370434537712

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
5.97
4.24
1.78
3.2
2.35
0.27
-6.79
0.8
-4.59
-0.12
-0.19
0.3
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.899

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
2157
  -OEChem-09031415193D

 60 62  0     0  0  0  0  0  0999 V2000
    2.1727    0.3364    3.0407 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.6317   -2.6114 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -1.7406    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.5789    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.1300   -0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -0.3118   -0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.4793    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.4177    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.2081    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.9870   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.4867   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -2.3941    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    0.8073    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.9536    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.0709   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    0.1426   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -1.3365    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.4650   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -1.9769   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.2062    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -3.7710   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    2.4691   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7379    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -2.5406    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.4567    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -3.3576   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -4.2366   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.8148    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    1.7227   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    0.9402    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.8479   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3364    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -0.0430    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979    0.1294   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    1.4843   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    1.6911   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.1267    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    2.8037    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550    1.4510    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079    0.9042   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -0.6558   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -1.7144    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -0.9700    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.2308   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.4125    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.3222   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -4.4463    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922    1.6452   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9048    3.1571   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    3.0064   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    1.5763    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.0015    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169    1.1404    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -2.8778   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410   -2.3491    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -3.3758    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -3.7495   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -5.3027   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.4176    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    2.0218   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  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 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  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 14  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 19  2  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  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 26  1  0  0  0  0
 19 46  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  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
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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  2  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2157

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
12 0.14
13 0.27
15 0.57
16 0.27
17 0.27
18 0.28
19 -0.15
2 -0.08
20 0.09
21 -0.15
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.28
30 0.08
31 0.08
4 -0.36
46 0.15
47 0.15
5 -0.57
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
7 0.18
8 -0.04
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 3 8 9 11 12 rings
6 11 12 19 21 26 27 rings
6 20 25 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000086D00000001

> <PUBCHEM_MMFF94_ENERGY>
72.432

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18260547827524667488
11331351 85 18113336414631817236
11524674 6 17632577153871231847
117089 54 17828775271748398266
11796584 16 18272939357913317758
12107183 9 18408890650129688645
12144603 126 18114473331577647148
12633257 1 15983988227309864398
12643181 29 18341891913750076642
12788726 201 17831301967302166555
14117953 113 18336267860514366685
14251751 18 18342178925277060078
14394314 77 18335700568285321528
14420673 8 18412831300115250774
15021287 119 17894918467911374476
15064986 96 18338529551706325539
15230672 131 18410853214441255410
15439362 3 18124035634054365929
15537594 2 17894904140105722914
15849732 13 18186804660027295045
16110190 28 18411700998056703950
18603816 31 17846203484403721983
21781055 127 18199760154831560001
23516275 137 18118705248363696538
23559900 14 18200304545587502632
23569917 315 18411703219024814295
249057 3 18335422374009984709
335352 9 18411135840489910813
34797466 226 11746938659928272808
3552219 110 11963397302201073215
397830 11 17915731180302812752
4017518 198 18202002114500533063
5081480 168 15719671078142804438
559249 180 18410013273345664875
6009941 240 18130790087895527082
6371380 46 18131627876858736913
6691757 9 18059866069076780259
7970288 3 17619064375073331342

> <PUBCHEM_SHAPE_MULTIPOLES>
639.25
20.25
4.09
1.8
16.3
4.26
-0.65
-3.6
-1.28
-4.23
2.25
1.57
-0.83
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.407

> <PUBCHEM_SHAPE_VOLUME>
379.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
